CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100185 (207)

Formula C₂₈H₂₉N₃O₅S₂

MW 551.67

InChIKey WMTJERFRFVNCRY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 7

Number_Bonds 73

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.61

logP 5.1307

PSA 147.25

MR 153.528

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.71002

PM7_Total_Energy_ev -6216.21517

PM7_Electronic_Energy_ev -59770.61885

PM7_Dipole_Debye 10.38053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.511

PM7_LUMO_Energy_ev -0.798

PM7_COSMO_Area_square_ang 509.03

PM7_COSMO_Volue_cubic_ang 628.3

PM7_Electron_Affinity_ev 0.798

PM7_Ionization_Energy_ev 8.511

PM7_Energy_Gap_ev 7.713

PM7_Global_Hardness_ev 3.8565

PM7_Global_Softness_ev 0.25930247633864906

PM7_Chemical_Potential_ev -4.6545

PM7_Electronigativity_ev 4.6545

PM7_Back_Donation_Energy_ev -0.964125

PM7_Electrophilicity_ev 2.8088124270711785

OPENEYE_Name (1~{R},12~{S})-3-(1,3-dithian-2-yl)-4-methyl-10-(5,6,7-trimethoxy-1~{H}-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.0^{1,12}.0^{2,6}]trideca-2(6),3,8-trien-7-one

SMILES c1c2cc([nH]c2c(c(c1OC)OC)OC)C(=O)N3C4=CC(=O)c5c(c(c([nH]5)C)C6SCCCS6)C47CC7C3

Canonical_SMILES COc1cc2cc([nH]c2c(c1OC)OC)C(=O)N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(C3SCCCS3)c([nH]1)C)C2

InChI 1/C28H29N3O5S2/c1-13-20(27-37-6-5-7-38-27)21-23(29-13)17(32)10-19-28(21)11-15(28)12-31(19)26(33)16-8-14-9-18(34-2)24(35-3)25(36-4)22(14)30-16/h8-10,15,27,29-30H,5-7,11-12H2,1-4H3

InChI_3D 1S/C28H29N3O5S2/c1-13-20(27-37-6-5-7-38-27)21-23(29-13)17(32)10-19-28(21)11-15(28)12-31(19)26(33)16-8-14-9-18(34-2)24(35-3)25(36-4)22(14)30-16/h8-10,15,27,29-30H,5-7,11-12H2,1-4H3/t15-,28+/m1/s1

AuxInfo 1/0/N:25,26,28,27,17,20,21,2,1,13,18,19,12,3,23,11,14,7,15,5,4,6,10,9,8,16,22,24,30,29,31,32,33,34,36,35,37,38/E:(6,7)(37,38)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s4;s3;s1;d6;d7s8;d4;d2;d5;;s10s13;d13;s11;;;;s17;s17;s5;s18s19;s4s15s18s23;s12;;;;s6s11;s10s12;s15s16s19;d14;d16;s7s26;s8s27;s9s28;s20s22;s21s22;s1;s2;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s30;/rC:7.7911,-.31,0;6.1078,.4212,0;7.1149,.4268,0;1.5962,.3381,0;.9208,-.4105,0;7.4208,1.3862,0;8.7693,-.0994,0;8.4021,1.6066,0;9.0748,.8589,0;1.0926,1.2117,0;5.7913,1.3773,0;;2.6119,2.0879,0;1.6009,2.0879,0;3.1146,1.2117,0;4.8386,1.6811,0;.3503,-3.8971,0;2.3171,-.6213,0;4.2098,.0088,0;-.185,-3.0464,0;1.3495,-3.8563,0;1.2834,-2.1225,0;3.2935,-.4051,0;2.6181,.3323,0;-.8664,-.4994,0;9.1363,-1.7921,0;8.0326,3.2988,0;10.7234,.3279,0;6.6028,1.9736,0;.1063,1.0028,0;4.0991,1.0079,0;1.1018,2.9544,0;4.6253,2.6581,0;9.4414,-.8398,0;8.7059,2.5593,0;10.0524,1.0694,0;.2789,-2.1549,0;1.8186,-2.9732,0;7.6395,-.7864,0;5.8162,.015,0;2.8625,2.5206,0;.4567,-4.3857,0;-.1125,-4.0863,0;2.3388,-1.1208,0;1.8214,-.5559,0;4.6983,.1155,0;4.3669,-.4659,0;-.5548,-3.3828,0;-.5811,-2.7413,0;1.8253,-4.0098,0;1.2819,-4.3518,0;1.7467,-1.9347,0;3.4513,-.8795,0;-.6167,-.9326,0;-1.2996,-.7491,0;-1.1161,-.0662,0;8.6602,-1.6395,0;9.6125,-1.9446,0;8.9837,-2.2682,0;7.6629,2.9621,0;8.4023,3.6354,0;7.696,3.6685,0;10.3527,-.0076,0;11.0942,.6635,0;11.059,-.0428,0;6.6,2.4736,0;-.265,1.3377,0;

Duplicates CHEMBL100185

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100185.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100185.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100185.sdf

Formula	C₂₈H₂₉N₃O₅S₂
MW	551.67
InChIKey	WMTJERFRFVNCRY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	7
Number_Bonds	73
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.61
logP	5.1307
PSA	147.25
MR	153.528
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.71002
PM7_Total_Energy_ev	-6216.21517
PM7_Electronic_Energy_ev	-59770.61885
PM7_Dipole_Debye	10.38053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.511
PM7_LUMO_Energy_ev	-0.798
PM7_COSMO_Area_square_ang	509.03
PM7_COSMO_Volue_cubic_ang	628.3
PM7_Electron_Affinity_ev	0.798
PM7_Ionization_Energy_ev	8.511
PM7_Energy_Gap_ev	7.713
PM7_Global_Hardness_ev	3.8565
PM7_Global_Softness_ev	0.25930247633864906
PM7_Chemical_Potential_ev	-4.6545
PM7_Electronigativity_ev	4.6545
PM7_Back_Donation_Energy_ev	-0.964125
PM7_Electrophilicity_ev	2.8088124270711785
OPENEYE_Name	(1~{R},12~{S})-3-(1,3-dithian-2-yl)-4-methyl-10-(5,6,7-trimethoxy-1~{H}-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.0^{1,12}.0^{2,6}]trideca-2(6),3,8-trien-7-one
SMILES	c1c2cc([nH]c2c(c(c1OC)OC)OC)C(=O)N3C4=CC(=O)c5c(c(c([nH]5)C)C6SCCCS6)C47CC7C3
Canonical_SMILES	COc1cc2cc([nH]c2c(c1OC)OC)C(=O)N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(C3SCCCS3)c([nH]1)C)C2
InChI	1/C28H29N3O5S2/c1-13-20(27-37-6-5-7-38-27)21-23(29-13)17(32)10-19-28(21)11-15(28)12-31(19)26(33)16-8-14-9-18(34-2)24(35-3)25(36-4)22(14)30-16/h8-10,15,27,29-30H,5-7,11-12H2,1-4H3
InChI_3D	1S/C28H29N3O5S2/c1-13-20(27-37-6-5-7-38-27)21-23(29-13)17(32)10-19-28(21)11-15(28)12-31(19)26(33)16-8-14-9-18(34-2)24(35-3)25(36-4)22(14)30-16/h8-10,15,27,29-30H,5-7,11-12H2,1-4H3/t15-,28+/m1/s1
AuxInfo	1/0/N:25,26,28,27,17,20,21,2,1,13,18,19,12,3,23,11,14,7,15,5,4,6,10,9,8,16,22,24,30,29,31,32,33,34,36,35,37,38/E:(6,7)(37,38)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s4;s3;s1;d6;d7s8;d4;d2;d5;;s10s13;d13;s11;;;;s17;s17;s5;s18s19;s4s15s18s23;s12;;;;s6s11;s10s12;s15s16s19;d14;d16;s7s26;s8s27;s9s28;s20s22;s21s22;s1;s2;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s30;/rC:7.7911,-.31,0;6.1078,.4212,0;7.1149,.4268,0;1.5962,.3381,0;.9208,-.4105,0;7.4208,1.3862,0;8.7693,-.0994,0;8.4021,1.6066,0;9.0748,.8589,0;1.0926,1.2117,0;5.7913,1.3773,0;;2.6119,2.0879,0;1.6009,2.0879,0;3.1146,1.2117,0;4.8386,1.6811,0;.3503,-3.8971,0;2.3171,-.6213,0;4.2098,.0088,0;-.185,-3.0464,0;1.3495,-3.8563,0;1.2834,-2.1225,0;3.2935,-.4051,0;2.6181,.3323,0;-.8664,-.4994,0;9.1363,-1.7921,0;8.0326,3.2988,0;10.7234,.3279,0;6.6028,1.9736,0;.1063,1.0028,0;4.0991,1.0079,0;1.1018,2.9544,0;4.6253,2.6581,0;9.4414,-.8398,0;8.7059,2.5593,0;10.0524,1.0694,0;.2789,-2.1549,0;1.8186,-2.9732,0;7.6395,-.7864,0;5.8162,.015,0;2.8625,2.5206,0;.4567,-4.3857,0;-.1125,-4.0863,0;2.3388,-1.1208,0;1.8214,-.5559,0;4.6983,.1155,0;4.3669,-.4659,0;-.5548,-3.3828,0;-.5811,-2.7413,0;1.8253,-4.0098,0;1.2819,-4.3518,0;1.7467,-1.9347,0;3.4513,-.8795,0;-.6167,-.9326,0;-1.2996,-.7491,0;-1.1161,-.0662,0;8.6602,-1.6395,0;9.6125,-1.9446,0;8.9837,-2.2682,0;7.6629,2.9621,0;8.4023,3.6354,0;7.696,3.6685,0;10.3527,-.0076,0;11.0942,.6635,0;11.059,-.0428,0;6.6,2.4736,0;-.265,1.3377,0;
Duplicates	CHEMBL100185
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100185.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100185.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100185.sdf