CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189652 (103832)

Formula C₄₉H₆₀ClN₉O₈S₂

MW 1002.64

InChIKey PTAMRJLIOCHJMQ-KAWMTLGUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 129

Number_Heavy_Atoms 69

Number_Rings 7

Number_Bonds 135

Rotat_Bonds 26

Unbranched_Chain 11

Chiral_Centers 4

ONatoms 17

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP 4.79

logP 6.1428

PSA 267.97

MR 272.834

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.54587

PM7_Total_Energy_ev -11485.88459

PM7_Electronic_Energy_ev -175003.3169

PM7_Dipole_Debye 1.92988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev -1.201

PM7_COSMO_Area_square_ang 750.81

PM7_COSMO_Volue_cubic_ang 1211.27

PM7_Electron_Affinity_ev 1.201

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 8.025

PM7_Global_Hardness_ev 4.0125

PM7_Global_Softness_ev 0.24922118380062305

PM7_Chemical_Potential_ev -5.2135

PM7_Electronigativity_ev 5.2135

PM7_Back_Donation_Energy_ev -1.003125

PM7_Electrophilicity_ev 3.3869884423676013

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-2-[[2-[2-[2-[2-[[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

SMILES c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCOCCOCCNC(=O)CC4c5nnc(n5-c6c(c(c(s6)C)C)C(=N4)c7ccc(cc7)Cl)C)O

Canonical_SMILES O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C)C(=O)NCc1ccc(cc1)c1scnc1C

InChI 1/C49H60ClN9O8S2/c1-28-30(3)69-48-41(28)42(33-12-14-35(50)15-13-33)54-37(45-57-56-31(4)59(45)48)23-39(61)51-16-17-65-18-19-66-20-21-67-26-40(62)55-44(49(5,6)7)47(64)58-25-36(60)22-38(58)46(63)52-24-32-8-10-34(11-9-32)43-29(2)53-27-68-43/h8-15,27,36-38,44,60H,16-26H2,1-7H3,(H,51,61)(H,52,63)(H,55,62)/f/h51-52,55H

InChI_3D 1S/C49H60ClN9O8S2/c1-28-30(3)69-48-41(28)42(33-12-14-35(50)15-13-33)54-37(45-57-56-31(4)59(45)48)23-39(61)51-16-17-65-18-19-66-20-21-67-26-40(62)55-44(49(5,6)7)47(64)58-25-36(60)22-38(58)46(63)52-24-32-8-10-34(11-9-32)43-29(2)53-27-68-43/h8-15,27,36-38,44,60H,16-26H2,1-7H3,(H,51,61)(H,52,63)(H,55,62)/t36-,37+,38+,44-/m1/s1

AuxInfo 1/1/N:32,33,34,35,36,37,38,5,6,1,2,3,4,7,8,42,43,46,47,45,44,27,40,39,28,41,9,14,17,18,21,13,11,10,15,31,29,30,25,26,12,22,16,48,20,23,24,19,49,69,57,56,50,53,58,52,51,55,54,63,61,62,59,60,65,66,64,67,68/E:(5,6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;;s5d6;s12;s7d8;s10;d16;d14;d12;;;s11s12;;;;;;;s20;s23s27;s27s28;s14;s17;s18;s21;;;;s13;s25s29;s26;;s42;;s44;;s46;s24;s36s37s38s48;d9s17;d20;d21s51;d22s29;s19s20s21;s24s28s30;s23s39;s25s42;s26s48;d23;d24;d25;d26;s31;s41s44;s43s46;s45s47;s9s16;s18s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s27;s27;s28;s28;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s56;s57;s58;s63;/rC:17.059,-6.8335,0;18.7851,-7.0087,0;-3.2111,.2728,0;-2.1358,1.6343,0;17.1605,-5.8334,0;18.8866,-6.0086,0;-4,.8958,0;-2.9247,2.2573,0;17.1179,-9.8931,0;17.8718,-7.416,0;-2.2831,.6452,0;-1.1263,-1.4261,0;18.0749,-5.4159,0;-2.0725,-1.7898,0;-3.8608,1.8912,0;17.7708,-8.4109,0;18.5184,-9.0752,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;-.9097,-.4394,0;17.4657,-2.8412,0;16.6615,.389,0;3.6659,-.417,0;15.1607,.5144,0;18.6209,-1.3066,0;18.4465,.306,0;.9159,-.4326,0;17.6425,-1.1002,0;19.118,-.4372,0;-2.9114,-1.2455,0;19.4954,-8.8621,0;-2.7958,-3.4321,0;.7186,-3.997,0;16.6444,3.3889,0;15.6501,2.3833,0;17.6501,2.3946,0;18.1758,-4.421,0;2.6659,-.4227,0;14.1608,.5087,0;5.1609,.4576,0;6.1609,.4633,0;12.1608,.4974,0;11.1608,.4917,0;8.1609,.4746,0;9.1608,.4803,0;16.6558,1.389,0;16.6501,2.3889,0;18.1147,-9.9916,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;17.5303,-.1061,0;18.2768,-3.4261,0;4.1609,.4519,0;15.6558,1.3833,0;16.5536,-3.2512,0;15.7983,-.1159,0;4.1708,-1.2801,0;15.6657,-.3488,0;20.2857,.8663,0;13.1608,.503,0;7.1609,.4689,0;10.1608,.486,0;16.9048,-8.9115,0;-1.0396,-3.064,0;-4.6456,2.511,0;16.6032,-7.0391,0;19.1903,-7.3017,0;-3.2826,-.2221,0;-1.671,1.8185,0;16.7541,-5.5422,0;19.3433,-5.805,0;-4.464,.7095,0;-2.8511,2.7519,0;16.7853,-10.2664,0;19.0783,-1.5085,0;18.4675,-1.7825,0;18.1952,.7382,0;18.8503,.6008,0;1.0239,.0556,0;17.1425,-1.103,0;19.5235,-.7297,0;-3.1835,-1.665,0;-2.6393,-.8261,0;-3.3309,-.9734,0;19.602,-9.3506,0;19.3889,-8.3736,0;19.9839,-8.7556,0;-3.1107,-3.0437,0;-2.4809,-3.8205,0;-3.1842,-3.7469,0;1.1865,-4.1731,0;.2506,-3.8209,0;.5425,-4.465,0;17.1444,3.3918,0;16.1444,3.3861,0;16.6416,3.8889,0;15.6473,2.8832,0;15.653,1.8833,0;15.1501,2.3804,0;17.6529,1.8946,0;17.6473,2.8946,0;18.1501,2.3975,0;17.6784,-4.3705,0;18.6733,-4.4715,0;2.663,.0773,0;2.6687,-.9226,0;14.1636,.0087,0;14.1579,1.0087,0;5.1638,-.0424,0;5.1581,.9576,0;6.1581,.9632,0;6.1637,-.0367,0;12.158,.9974,0;12.1636,-.0026,0;11.1637,-.0083,0;11.158,.9917,0;8.1637,-.0254,0;8.158,.9746,0;9.158,.9803,0;9.1637,-.0197,0;17.1558,1.3918,0;18.7329,-3.2211,0;3.9085,.8835,0;15.4034,1.8149,0;20.775,.7636,0;

Duplicates ChEBI189652

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189652.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189652.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189652.sdf

Formula	C₄₉H₆₀ClN₉O₈S₂
MW	1002.64
InChIKey	PTAMRJLIOCHJMQ-KAWMTLGUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	129
Number_Heavy_Atoms	69
Number_Rings	7
Number_Bonds	135
Rotat_Bonds	26
Unbranched_Chain	11
Chiral_Centers	4
ONatoms	17
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	4.79
logP	6.1428
PSA	267.97
MR	272.834
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.54587
PM7_Total_Energy_ev	-11485.88459
PM7_Electronic_Energy_ev	-175003.3169
PM7_Dipole_Debye	1.92988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	-1.201
PM7_COSMO_Area_square_ang	750.81
PM7_COSMO_Volue_cubic_ang	1211.27
PM7_Electron_Affinity_ev	1.201
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	8.025
PM7_Global_Hardness_ev	4.0125
PM7_Global_Softness_ev	0.24922118380062305
PM7_Chemical_Potential_ev	-5.2135
PM7_Electronigativity_ev	5.2135
PM7_Back_Donation_Energy_ev	-1.003125
PM7_Electrophilicity_ev	3.3869884423676013
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-2-[[2-[2-[2-[2-[[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCOCCOCCNC(=O)CC4c5nnc(n5-c6c(c(c(s6)C)C)C(=N4)c7ccc(cc7)Cl)C)O
Canonical_SMILES	O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C)C(=O)NCc1ccc(cc1)c1scnc1C
InChI	1/C49H60ClN9O8S2/c1-28-30(3)69-48-41(28)42(33-12-14-35(50)15-13-33)54-37(45-57-56-31(4)59(45)48)23-39(61)51-16-17-65-18-19-66-20-21-67-26-40(62)55-44(49(5,6)7)47(64)58-25-36(60)22-38(58)46(63)52-24-32-8-10-34(11-9-32)43-29(2)53-27-68-43/h8-15,27,36-38,44,60H,16-26H2,1-7H3,(H,51,61)(H,52,63)(H,55,62)/f/h51-52,55H
InChI_3D	1S/C49H60ClN9O8S2/c1-28-30(3)69-48-41(28)42(33-12-14-35(50)15-13-33)54-37(45-57-56-31(4)59(45)48)23-39(61)51-16-17-65-18-19-66-20-21-67-26-40(62)55-44(49(5,6)7)47(64)58-25-36(60)22-38(58)46(63)52-24-32-8-10-34(11-9-32)43-29(2)53-27-68-43/h8-15,27,36-38,44,60H,16-26H2,1-7H3,(H,51,61)(H,52,63)(H,55,62)/t36-,37+,38+,44-/m1/s1
AuxInfo	1/1/N:32,33,34,35,36,37,38,5,6,1,2,3,4,7,8,42,43,46,47,45,44,27,40,39,28,41,9,14,17,18,21,13,11,10,15,31,29,30,25,26,12,22,16,48,20,23,24,19,49,69,57,56,50,53,58,52,51,55,54,63,61,62,59,60,65,66,64,67,68/E:(5,6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;;s5d6;s12;s7d8;s10;d16;d14;d12;;;s11s12;;;;;;;s20;s23s27;s27s28;s14;s17;s18;s21;;;;s13;s25s29;s26;;s42;;s44;;s46;s24;s36s37s38s48;d9s17;d20;d21s51;d22s29;s19s20s21;s24s28s30;s23s39;s25s42;s26s48;d23;d24;d25;d26;s31;s41s44;s43s46;s45s47;s9s16;s18s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s27;s27;s28;s28;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s56;s57;s58;s63;/rC:17.059,-6.8335,0;18.7851,-7.0087,0;-3.2111,.2728,0;-2.1358,1.6343,0;17.1605,-5.8334,0;18.8866,-6.0086,0;-4,.8958,0;-2.9247,2.2573,0;17.1179,-9.8931,0;17.8718,-7.416,0;-2.2831,.6452,0;-1.1263,-1.4261,0;18.0749,-5.4159,0;-2.0725,-1.7898,0;-3.8608,1.8912,0;17.7708,-8.4109,0;18.5184,-9.0752,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;-.9097,-.4394,0;17.4657,-2.8412,0;16.6615,.389,0;3.6659,-.417,0;15.1607,.5144,0;18.6209,-1.3066,0;18.4465,.306,0;.9159,-.4326,0;17.6425,-1.1002,0;19.118,-.4372,0;-2.9114,-1.2455,0;19.4954,-8.8621,0;-2.7958,-3.4321,0;.7186,-3.997,0;16.6444,3.3889,0;15.6501,2.3833,0;17.6501,2.3946,0;18.1758,-4.421,0;2.6659,-.4227,0;14.1608,.5087,0;5.1609,.4576,0;6.1609,.4633,0;12.1608,.4974,0;11.1608,.4917,0;8.1609,.4746,0;9.1608,.4803,0;16.6558,1.389,0;16.6501,2.3889,0;18.1147,-9.9916,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;17.5303,-.1061,0;18.2768,-3.4261,0;4.1609,.4519,0;15.6558,1.3833,0;16.5536,-3.2512,0;15.7983,-.1159,0;4.1708,-1.2801,0;15.6657,-.3488,0;20.2857,.8663,0;13.1608,.503,0;7.1609,.4689,0;10.1608,.486,0;16.9048,-8.9115,0;-1.0396,-3.064,0;-4.6456,2.511,0;16.6032,-7.0391,0;19.1903,-7.3017,0;-3.2826,-.2221,0;-1.671,1.8185,0;16.7541,-5.5422,0;19.3433,-5.805,0;-4.464,.7095,0;-2.8511,2.7519,0;16.7853,-10.2664,0;19.0783,-1.5085,0;18.4675,-1.7825,0;18.1952,.7382,0;18.8503,.6008,0;1.0239,.0556,0;17.1425,-1.103,0;19.5235,-.7297,0;-3.1835,-1.665,0;-2.6393,-.8261,0;-3.3309,-.9734,0;19.602,-9.3506,0;19.3889,-8.3736,0;19.9839,-8.7556,0;-3.1107,-3.0437,0;-2.4809,-3.8205,0;-3.1842,-3.7469,0;1.1865,-4.1731,0;.2506,-3.8209,0;.5425,-4.465,0;17.1444,3.3918,0;16.1444,3.3861,0;16.6416,3.8889,0;15.6473,2.8832,0;15.653,1.8833,0;15.1501,2.3804,0;17.6529,1.8946,0;17.6473,2.8946,0;18.1501,2.3975,0;17.6784,-4.3705,0;18.6733,-4.4715,0;2.663,.0773,0;2.6687,-.9226,0;14.1636,.0087,0;14.1579,1.0087,0;5.1638,-.0424,0;5.1581,.9576,0;6.1581,.9632,0;6.1637,-.0367,0;12.158,.9974,0;12.1636,-.0026,0;11.1637,-.0083,0;11.158,.9917,0;8.1637,-.0254,0;8.158,.9746,0;9.158,.9803,0;9.1637,-.0197,0;17.1558,1.3918,0;18.7329,-3.2211,0;3.9085,.8835,0;15.4034,1.8149,0;20.775,.7636,0;
Duplicates	ChEBI189652
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189652.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189652.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189652.sdf