CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103019_p0 (3126)

Formula C₃₈H₅₇N₇O₆

MW 707.91

InChIKey AEQMFYOWQYQYPW-XYDNSEKNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 51

Number_Rings 3

Number_Bonds 110

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 4.99

logP 6.9

PSA 185.68

MR 201.806

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.82736

PM7_Total_Energy_ev -8515.43357

PM7_Electronic_Energy_ev -106530.6468

PM7_Dipole_Debye 3.33556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.873

PM7_LUMO_Energy_ev -0.304

PM7_COSMO_Area_square_ang 671.38

PM7_COSMO_Volue_cubic_ang 932.51

PM7_Electron_Affinity_ev 0.304

PM7_Ionization_Energy_ev 7.873

PM7_Energy_Gap_ev 7.569

PM7_Global_Hardness_ev 3.7845

PM7_Global_Softness_ev 0.2642356982428326

PM7_Chemical_Potential_ev -4.0885

PM7_Electronigativity_ev 4.0885

PM7_Back_Donation_Energy_ev -0.946125

PM7_Electrophilicity_ev 2.2084598031444047

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S})-1-[[(1~{S})-1-[[2-[[(1~{S})-5-amino-1-[(9-ethylcarbazol-3-yl)carbamoyl]pentyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]carbamate

SMILES c1ccc2c(c1)c3cc(ccc3n2CC)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)OC(C)(C)C

Canonical_SMILES NCCCC[C@@H](C(=O)Nc1ccc2c(c1)c1ccccc1n2CC)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)CC(C)C

InChI 1/C38H57N7O6/c1-9-45-30-16-11-10-14-26(30)27-21-25(17-18-31(27)45)41-35(48)28(15-12-13-19-39)42-32(46)22-40-34(47)29(20-23(2)3)43-36(49)33(24(4)5)44-37(50)51-38(6,7)8/h10-11,14,16-18,21,23-24,28-29,33H,9,12-13,15,19-20,22,39H2,1-8H3,(H,40,47)(H,41,48)(H,42,46)(H,43,49)(H,44,50)/f/h40-44H

InChI_3D 1S/C38H57N7O6/c1-9-45-30-16-11-10-14-26(30)27-21-25(17-18-31(27)45)41-35(48)28(15-12-13-19-39)42-32(46)22-40-34(47)29(20-23(2)3)43-36(49)33(24(4)5)44-37(50)51-38(6,7)8/h10-11,14,16-18,21,23-24,28-29,33H,9,12-13,15,19-20,22,39H2,1-8H3,(H,40,47)(H,41,48)(H,42,46)(H,43,49)(H,44,50)/t28-,29-,33-/m0/s1

AuxInfo 1/1/N:18,19,20,21,22,23,24,25,31,1,2,27,28,3,29,4,6,5,32,30,7,26,36,37,12,8,9,33,34,10,11,13,35,15,14,16,17,38,40,42,41,43,44,45,39,46,48,47,49,50,51/E:(2,3)(4,5)(6,7,8)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7s8;d4s8;s5d9;s6d7;;;;;;;;;;;;;;s13;;s27;s27;;s18;s28;s14s29;s15s30;s16;s19s20s30;s21s22s35;s23s24s25;s10s11s31;s32;s12s14;s15s26;s13s33;s16s34;s17s35;d13;d14;d15;d16;d17;s17s38;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s40;s40;s41;s42;s43;s44;s45;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.9434,-.0258,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.6229,-.9863,0;7.73,-1.8864,0;6.2652,-1.5367,0;10.3756,-1.8597,0;11.819,-1.4301,0;13.9461,-2.5291,0;2.4638,3.122,0;10.759,1.2792,0;9.5801,2.0604,0;13.5802,-.0524,0;14.7591,-.8335,0;16.0412,-4.1447,0;15.4109,-2.8787,0;14.7753,-4.775,0;8.6781,-2.2042,0;7.2185,1.3078,0;7.5363,2.2559,0;6.9007,.3596,0;9.9779,.1003,0;2.4652,2.122,0;7.8541,3.2041,0;6.583,-.5886,0;10.1767,-.8797,0;12.799,-1.2313,0;9.779,1.0804,0;13.779,-1.0324,0;15.0931,-3.8269,0;2.4666,1.122,0;8.1719,4.1522,0;5.2851,-1.7356,0;9.6263,-2.522,0;7.5311,-.9064,0;11.1568,-.6808,0;12.9979,-2.2113,0;6.9807,-2.5486,0;6.9274,-2.286,0;11.3238,-2.1775,0;11.5012,-2.3783,0;14.6953,-1.8668,0;14.1449,-3.5091,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;5.4334,.0738,0;3.4721,-1.6603,0;1.9638,3.1213,0;2.9638,3.1227,0;2.4632,3.622,0;10.8585,.7892,0;10.6596,1.7692,0;11.249,1.3787,0;10.0701,2.1598,0;9.0901,1.961,0;9.4807,2.5504,0;13.0902,-.1518,0;14.0702,.0471,0;13.4807,.4377,0;14.6596,-.3435,0;14.8585,-1.3235,0;15.2491,-.7341,0;15.8823,-4.6188,0;16.2001,-3.6706,0;16.5153,-4.3036,0;15.885,-3.0376,0;14.9368,-2.7198,0;15.5698,-2.4046,0;14.3012,-4.6161,0;15.2494,-4.9339,0;14.6164,-5.2491,0;8.837,-1.7301,0;8.5192,-2.6782,0;6.7444,1.4667,0;7.6926,1.1489,0;8.0104,2.097,0;7.0622,2.4148,0;6.4267,.5185,0;7.3748,.2007,0;10.4679,.1998,0;9.4879,.0009,0;2.9652,2.1227,0;1.9652,2.1213,0;8.3282,3.0452,0;7.38,3.363,0;6.1089,-.4297,0;9.6867,-.9791,0;12.6996,-.7412,0;9.289,.9809,0;13.8785,-1.5224,0;8.6619,4.2517,0;7.8408,4.5269,0;5.1262,-2.2097,0;9.7257,-3.012,0;7.9058,-.5752,0;11.3157,-.2067,0;12.6232,-2.5424,0;

Duplicates CHEMBL103019_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103019_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103019_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103019_p0.sdf

Formula	C₃₈H₅₇N₇O₆
MW	707.91
InChIKey	AEQMFYOWQYQYPW-XYDNSEKNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	51
Number_Rings	3
Number_Bonds	110
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	4.99
logP	6.9
PSA	185.68
MR	201.806
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.82736
PM7_Total_Energy_ev	-8515.43357
PM7_Electronic_Energy_ev	-106530.6468
PM7_Dipole_Debye	3.33556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.873
PM7_LUMO_Energy_ev	-0.304
PM7_COSMO_Area_square_ang	671.38
PM7_COSMO_Volue_cubic_ang	932.51
PM7_Electron_Affinity_ev	0.304
PM7_Ionization_Energy_ev	7.873
PM7_Energy_Gap_ev	7.569
PM7_Global_Hardness_ev	3.7845
PM7_Global_Softness_ev	0.2642356982428326
PM7_Chemical_Potential_ev	-4.0885
PM7_Electronigativity_ev	4.0885
PM7_Back_Donation_Energy_ev	-0.946125
PM7_Electrophilicity_ev	2.2084598031444047
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S})-1-[[(1~{S})-1-[[2-[[(1~{S})-5-amino-1-[(9-ethylcarbazol-3-yl)carbamoyl]pentyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc2c(c1)c3cc(ccc3n2CC)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)OC(C)(C)C
Canonical_SMILES	NCCCC[C@@H](C(=O)Nc1ccc2c(c1)c1ccccc1n2CC)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)CC(C)C
InChI	1/C38H57N7O6/c1-9-45-30-16-11-10-14-26(30)27-21-25(17-18-31(27)45)41-35(48)28(15-12-13-19-39)42-32(46)22-40-34(47)29(20-23(2)3)43-36(49)33(24(4)5)44-37(50)51-38(6,7)8/h10-11,14,16-18,21,23-24,28-29,33H,9,12-13,15,19-20,22,39H2,1-8H3,(H,40,47)(H,41,48)(H,42,46)(H,43,49)(H,44,50)/f/h40-44H
InChI_3D	1S/C38H57N7O6/c1-9-45-30-16-11-10-14-26(30)27-21-25(17-18-31(27)45)41-35(48)28(15-12-13-19-39)42-32(46)22-40-34(47)29(20-23(2)3)43-36(49)33(24(4)5)44-37(50)51-38(6,7)8/h10-11,14,16-18,21,23-24,28-29,33H,9,12-13,15,19-20,22,39H2,1-8H3,(H,40,47)(H,41,48)(H,42,46)(H,43,49)(H,44,50)/t28-,29-,33-/m0/s1
AuxInfo	1/1/N:18,19,20,21,22,23,24,25,31,1,2,27,28,3,29,4,6,5,32,30,7,26,36,37,12,8,9,33,34,10,11,13,35,15,14,16,17,38,40,42,41,43,44,45,39,46,48,47,49,50,51/E:(2,3)(4,5)(6,7,8)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7s8;d4s8;s5d9;s6d7;;;;;;;;;;;;;;s13;;s27;s27;;s18;s28;s14s29;s15s30;s16;s19s20s30;s21s22s35;s23s24s25;s10s11s31;s32;s12s14;s15s26;s13s33;s16s34;s17s35;d13;d14;d15;d16;d17;s17s38;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s40;s40;s41;s42;s43;s44;s45;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.9434,-.0258,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.6229,-.9863,0;7.73,-1.8864,0;6.2652,-1.5367,0;10.3756,-1.8597,0;11.819,-1.4301,0;13.9461,-2.5291,0;2.4638,3.122,0;10.759,1.2792,0;9.5801,2.0604,0;13.5802,-.0524,0;14.7591,-.8335,0;16.0412,-4.1447,0;15.4109,-2.8787,0;14.7753,-4.775,0;8.6781,-2.2042,0;7.2185,1.3078,0;7.5363,2.2559,0;6.9007,.3596,0;9.9779,.1003,0;2.4652,2.122,0;7.8541,3.2041,0;6.583,-.5886,0;10.1767,-.8797,0;12.799,-1.2313,0;9.779,1.0804,0;13.779,-1.0324,0;15.0931,-3.8269,0;2.4666,1.122,0;8.1719,4.1522,0;5.2851,-1.7356,0;9.6263,-2.522,0;7.5311,-.9064,0;11.1568,-.6808,0;12.9979,-2.2113,0;6.9807,-2.5486,0;6.9274,-2.286,0;11.3238,-2.1775,0;11.5012,-2.3783,0;14.6953,-1.8668,0;14.1449,-3.5091,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;5.4334,.0738,0;3.4721,-1.6603,0;1.9638,3.1213,0;2.9638,3.1227,0;2.4632,3.622,0;10.8585,.7892,0;10.6596,1.7692,0;11.249,1.3787,0;10.0701,2.1598,0;9.0901,1.961,0;9.4807,2.5504,0;13.0902,-.1518,0;14.0702,.0471,0;13.4807,.4377,0;14.6596,-.3435,0;14.8585,-1.3235,0;15.2491,-.7341,0;15.8823,-4.6188,0;16.2001,-3.6706,0;16.5153,-4.3036,0;15.885,-3.0376,0;14.9368,-2.7198,0;15.5698,-2.4046,0;14.3012,-4.6161,0;15.2494,-4.9339,0;14.6164,-5.2491,0;8.837,-1.7301,0;8.5192,-2.6782,0;6.7444,1.4667,0;7.6926,1.1489,0;8.0104,2.097,0;7.0622,2.4148,0;6.4267,.5185,0;7.3748,.2007,0;10.4679,.1998,0;9.4879,.0009,0;2.9652,2.1227,0;1.9652,2.1213,0;8.3282,3.0452,0;7.38,3.363,0;6.1089,-.4297,0;9.6867,-.9791,0;12.6996,-.7412,0;9.289,.9809,0;13.8785,-1.5224,0;8.6619,4.2517,0;7.8408,4.5269,0;5.1262,-2.2097,0;9.7257,-3.012,0;7.9058,-.5752,0;11.3157,-.2067,0;12.6232,-2.5424,0;
Duplicates	CHEMBL103019_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103019_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103019_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103019_p0.sdf