CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189651_s0_t1 (103831)

Formula C₄₂H₄₄ClN₈O₇S

MW 840.37

InChIKey TVKLMDYBQUSNAG-PDKREXSBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 103

Number_Heavy_Atoms 59

Number_Rings 7

Number_Bonds 109

Rotat_Bonds 18

Unbranched_Chain 10

Chiral_Centers 2

ONatoms 15

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 5.82

logP 4.8288

PSA 222.29

MR 232.851

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.42812

PM7_Total_Energy_ev -9744.03014

PM7_Electronic_Energy_ev -131434.75987

PM7_Dipole_Debye 7.37781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.692

PM7_LUMO_Energy_ev -5.604

PM7_COSMO_Area_square_ang 638.74

PM7_COSMO_Volue_cubic_ang 989.6

PM7_Electron_Affinity_ev 5.604

PM7_Ionization_Energy_ev 11.692

PM7_Energy_Gap_ev 6.088

PM7_Global_Hardness_ev 3.044

PM7_Global_Softness_ev 0.328515111695138

PM7_Chemical_Potential_ev -8.648

PM7_Electronigativity_ev 8.648

PM7_Back_Donation_Energy_ev -0.761

PM7_Electrophilicity_ev 12.284478318002629

OPENEYE_Name 2-[(9~{S})-7-(4-chlorophenyl)-4,5-dimethyl-13-methylene-3-thia-8,11,12-triaza-1-azoniatricyclo[8.3.0.0^{2,6}]trideca-1(10),2(6),4,7,11-pentaen-9-yl]-~{N}-[8-[[2-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyacetyl]amino]octyl]acetamide

SMILES c1cc2c(c(c1)OCC(=O)NCCCCCCCCNC(=O)CC3C4=[N+](c5c(c(c(s5)C)C)C(=N3)c6ccc(cc6)Cl)C(=C)N=N4)C(=O)N(C2=O)C7C(=O)NC(=O)CC7

Canonical_SMILES O=C(COc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O)NCCCCCCCCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3=C)sc(c2C)C

InChI 1/C42H43ClN8O7S/c1-23-24(2)59-42-35(23)37(26-13-15-27(43)16-14-26)46-29(38-49-48-25(3)50(38)42)21-33(53)44-19-8-6-4-5-7-9-20-45-34(54)22-58-31-12-10-11-28-36(31)41(57)51(40(28)56)30-17-18-32(52)47-39(30)55/h10-16,29-30H,3-9,17-22H2,1-2H3,(H2-,44,45,47,52,53,54,55)/p+1/fC42H44ClN8O7S/h44-45,47H/q+1

InChI_3D 1S/C42H44ClN8O7S/c1-23-24(2)59-42-35(23)37(26-13-15-27(43)16-14-26)46-29(38-49-48-25(3)50(38)42)21-33(53)44-19-8-6-4-5-7-9-20-45-34(54)22-58-31-12-10-11-28-36(31)41(57)51(40(28)56)30-17-18-32(52)47-39(30)55/h10-16,29-30H,3-9,17-22H2,1-2H3,(H,44,53)(H,45,54)(H,47,52,55)/t29-,30-/m0/s1

AuxInfo 1/6/N:30,31,32,35,36,37,38,39,40,1,2,5,3,4,6,7,27,26,41,42,33,34,12,15,22,8,14,9,29,28,13,20,24,25,11,10,17,23,21,18,19,16,59,49,50,43,46,44,45,48,47,53,55,56,54,51,52,57,58/E:(13,14)(15,16)/F:m/E:m/CRV:50+1,52-1/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2;d9;;s11;d5s10;s6d7;d12;d11;s8s11;s9;s10;;;;;;;s20;s26;s21s27;s23;s12;s15;d22;s24s29;s25;;s35;s35;s36;s37;s38;s39;s40;d17s29;s22;s23d44;s20s21;s18s19s28;s16s22d23;s24s41;s25s42;d18;d19;d20;d21;d24;d25;s13s34;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s46;s49;s50;/rC:5.0605,14.2683,0;5.284,15.2488,0;-3.2111,.2728,0;-2.1358,1.6343,0;4.1011,13.966,0;-4,.8958,0;-2.9247,2.2573,0;-2.2831,.6452,0;4.5387,15.9241,0;3.5782,15.6214,0;-1.1263,-1.4261,0;-2.0725,-1.7898,0;3.3654,14.6443,0;-3.8608,1.8912,0;-2.019,-2.8023,0;-.4879,-2.2137,0;-.9097,-.4394,0;4.5475,16.9311,0;2.9934,16.4414,0;3.8354,20.772,0;2.4566,19.7188,0;1.0708,-3.0611,0;1.1461,-1.4195,0;1.5101,2.2524,0;1.9797,12.3905,0;4.4456,19.9732,0;4.0582,19.0513,0;3.0668,18.92,0;.9159,-.4326,0;-2.9114,-1.2455,0;-2.7958,-3.4321,0;.7186,-3.997,0;1.294,1.2761,0;2.1957,13.3668,0;1.6368,6.8333,0;1.8529,7.8096,0;1.4208,5.8569,0;2.069,8.786,0;1.2047,4.8805,0;2.2851,9.7624,0;.9886,3.9041,0;2.5011,10.7388,0;;2.0502,-2.7917,0;2.0965,-1.7773,0;2.8378,20.6489,0;3.5927,17.2509,0;.5121,-2.2129,0;.7726,2.9278,0;2.7172,11.7152,0;5.3617,17.5116,0;1.9935,16.4502,0;4.2228,21.6939,0;1.4653,19.5875,0;2.4637,2.5535,0;1.0261,12.0894,0;2.4118,14.3432,0;-1.0396,-3.064,0;-4.6456,2.511,0;5.428,13.9294,0;5.7609,15.3991,0;-3.2826,-.2221,0;-1.671,1.8185,0;3.9922,13.4781,0;-4.464,.7095,0;-2.8511,2.7519,0;4.8662,19.7028,0;4.7845,20.3408,0;4.0358,18.5518,0;4.546,18.9415,0;2.623,18.6897,0;1.4159,-.4298,0;-3.1835,-1.665,0;-2.6393,-.8261,0;-3.3309,-.9734,0;-3.1107,-3.0437,0;-2.4809,-3.8205,0;-3.1842,-3.7469,0;1.0358,-4.3835,0;.2252,-4.0785,0;1.7822,1.168,0;.8058,1.3841,0;1.7075,13.4749,0;2.6839,13.2588,0;2.125,6.7252,0;1.1487,6.9413,0;1.3647,7.9177,0;2.3411,7.7016,0;1.909,5.7488,0;.9326,5.9649,0;1.5808,8.8941,0;2.5572,8.678,0;1.6929,4.7725,0;.7165,4.9885,0;1.7969,9.8704,0;2.7732,9.6544,0;1.4768,3.7961,0;.5004,4.0122,0;2.0129,10.8468,0;2.9893,10.6307,0;2.5343,21.0462,0;.2958,2.7772,0;3.194,11.8657,0;

Duplicates ChEBI189651_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189651_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189651_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189651_s0_t1.sdf

Formula	C₄₂H₄₄ClN₈O₇S
MW	840.37
InChIKey	TVKLMDYBQUSNAG-PDKREXSBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	103
Number_Heavy_Atoms	59
Number_Rings	7
Number_Bonds	109
Rotat_Bonds	18
Unbranched_Chain	10
Chiral_Centers	2
ONatoms	15
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	5.82
logP	4.8288
PSA	222.29
MR	232.851
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.42812
PM7_Total_Energy_ev	-9744.03014
PM7_Electronic_Energy_ev	-131434.75987
PM7_Dipole_Debye	7.37781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.692
PM7_LUMO_Energy_ev	-5.604
PM7_COSMO_Area_square_ang	638.74
PM7_COSMO_Volue_cubic_ang	989.6
PM7_Electron_Affinity_ev	5.604
PM7_Ionization_Energy_ev	11.692
PM7_Energy_Gap_ev	6.088
PM7_Global_Hardness_ev	3.044
PM7_Global_Softness_ev	0.328515111695138
PM7_Chemical_Potential_ev	-8.648
PM7_Electronigativity_ev	8.648
PM7_Back_Donation_Energy_ev	-0.761
PM7_Electrophilicity_ev	12.284478318002629
OPENEYE_Name	2-[(9~{S})-7-(4-chlorophenyl)-4,5-dimethyl-13-methylene-3-thia-8,11,12-triaza-1-azoniatricyclo[8.3.0.0^{2,6}]trideca-1(10),2(6),4,7,11-pentaen-9-yl]-~{N}-[8-[[2-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyacetyl]amino]octyl]acetamide
SMILES	c1cc2c(c(c1)OCC(=O)NCCCCCCCCNC(=O)CC3C4=[N+](c5c(c(c(s5)C)C)C(=N3)c6ccc(cc6)Cl)C(=C)N=N4)C(=O)N(C2=O)C7C(=O)NC(=O)CC7
Canonical_SMILES	O=C(COc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O)NCCCCCCCCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3=C)sc(c2C)C
InChI	1/C42H43ClN8O7S/c1-23-24(2)59-42-35(23)37(26-13-15-27(43)16-14-26)46-29(38-49-48-25(3)50(38)42)21-33(53)44-19-8-6-4-5-7-9-20-45-34(54)22-58-31-12-10-11-28-36(31)41(57)51(40(28)56)30-17-18-32(52)47-39(30)55/h10-16,29-30H,3-9,17-22H2,1-2H3,(H2-,44,45,47,52,53,54,55)/p+1/fC42H44ClN8O7S/h44-45,47H/q+1
InChI_3D	1S/C42H44ClN8O7S/c1-23-24(2)59-42-35(23)37(26-13-15-27(43)16-14-26)46-29(38-49-48-25(3)50(38)42)21-33(53)44-19-8-6-4-5-7-9-20-45-34(54)22-58-31-12-10-11-28-36(31)41(57)51(40(28)56)30-17-18-32(52)47-39(30)55/h10-16,29-30H,3-9,17-22H2,1-2H3,(H,44,53)(H,45,54)(H,47,52,55)/t29-,30-/m0/s1
AuxInfo	1/6/N:30,31,32,35,36,37,38,39,40,1,2,5,3,4,6,7,27,26,41,42,33,34,12,15,22,8,14,9,29,28,13,20,24,25,11,10,17,23,21,18,19,16,59,49,50,43,46,44,45,48,47,53,55,56,54,51,52,57,58/E:(13,14)(15,16)/F:m/E:m/CRV:50+1,52-1/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2;d9;;s11;d5s10;s6d7;d12;d11;s8s11;s9;s10;;;;;;;s20;s26;s21s27;s23;s12;s15;d22;s24s29;s25;;s35;s35;s36;s37;s38;s39;s40;d17s29;s22;s23d44;s20s21;s18s19s28;s16s22d23;s24s41;s25s42;d18;d19;d20;d21;d24;d25;s13s34;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s46;s49;s50;/rC:5.0605,14.2683,0;5.284,15.2488,0;-3.2111,.2728,0;-2.1358,1.6343,0;4.1011,13.966,0;-4,.8958,0;-2.9247,2.2573,0;-2.2831,.6452,0;4.5387,15.9241,0;3.5782,15.6214,0;-1.1263,-1.4261,0;-2.0725,-1.7898,0;3.3654,14.6443,0;-3.8608,1.8912,0;-2.019,-2.8023,0;-.4879,-2.2137,0;-.9097,-.4394,0;4.5475,16.9311,0;2.9934,16.4414,0;3.8354,20.772,0;2.4566,19.7188,0;1.0708,-3.0611,0;1.1461,-1.4195,0;1.5101,2.2524,0;1.9797,12.3905,0;4.4456,19.9732,0;4.0582,19.0513,0;3.0668,18.92,0;.9159,-.4326,0;-2.9114,-1.2455,0;-2.7958,-3.4321,0;.7186,-3.997,0;1.294,1.2761,0;2.1957,13.3668,0;1.6368,6.8333,0;1.8529,7.8096,0;1.4208,5.8569,0;2.069,8.786,0;1.2047,4.8805,0;2.2851,9.7624,0;.9886,3.9041,0;2.5011,10.7388,0;;2.0502,-2.7917,0;2.0965,-1.7773,0;2.8378,20.6489,0;3.5927,17.2509,0;.5121,-2.2129,0;.7726,2.9278,0;2.7172,11.7152,0;5.3617,17.5116,0;1.9935,16.4502,0;4.2228,21.6939,0;1.4653,19.5875,0;2.4637,2.5535,0;1.0261,12.0894,0;2.4118,14.3432,0;-1.0396,-3.064,0;-4.6456,2.511,0;5.428,13.9294,0;5.7609,15.3991,0;-3.2826,-.2221,0;-1.671,1.8185,0;3.9922,13.4781,0;-4.464,.7095,0;-2.8511,2.7519,0;4.8662,19.7028,0;4.7845,20.3408,0;4.0358,18.5518,0;4.546,18.9415,0;2.623,18.6897,0;1.4159,-.4298,0;-3.1835,-1.665,0;-2.6393,-.8261,0;-3.3309,-.9734,0;-3.1107,-3.0437,0;-2.4809,-3.8205,0;-3.1842,-3.7469,0;1.0358,-4.3835,0;.2252,-4.0785,0;1.7822,1.168,0;.8058,1.3841,0;1.7075,13.4749,0;2.6839,13.2588,0;2.125,6.7252,0;1.1487,6.9413,0;1.3647,7.9177,0;2.3411,7.7016,0;1.909,5.7488,0;.9326,5.9649,0;1.5808,8.8941,0;2.5572,8.678,0;1.6929,4.7725,0;.7165,4.9885,0;1.7969,9.8704,0;2.7732,9.6544,0;1.4768,3.7961,0;.5004,4.0122,0;2.0129,10.8468,0;2.9893,10.6307,0;2.5343,21.0462,0;.2958,2.7772,0;3.194,11.8657,0;
Duplicates	ChEBI189651_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189651_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189651_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189651_s0_t1.sdf