CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101268 (1349)

Formula C₂₈H₂₇N₃O₇

MW 517.54

InChIKey DEENMIVXYSAHMU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.92

logP 3.6048

PSA 122.95

MR 141.493

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.30997

PM7_Total_Energy_ev -6425.54096

PM7_Electronic_Energy_ev -59023.10049

PM7_Dipole_Debye 8.47216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 503.77

PM7_COSMO_Volue_cubic_ang 593.54

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 7.685

PM7_Global_Hardness_ev 3.8425

PM7_Global_Softness_ev 0.26024723487312945

PM7_Chemical_Potential_ev -4.6515

PM7_Electronigativity_ev 4.6515

PM7_Back_Donation_Energy_ev -0.960625

PM7_Electrophilicity_ev 2.8154134352635003

OPENEYE_Name allyl (1~{R},12~{S})-4-methyl-7-oxo-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-triene-3-carboxylate

SMILES c1c2cc([nH]c2c(c(c1OC)OC)OC)C(=O)N3C4=CC(=O)c5c(c(c([nH]5)C)C(=O)OCC=C)C46CC6C3

Canonical_SMILES C=CCOC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C3=CC2=O)C(=O)c1cc2c([nH]1)c(OC)c(c(c2)OC)OC

InChI 1/C28H27N3O7/c1-6-7-38-27(34)20-13(2)29-23-17(32)10-19-28(21(20)23)11-15(28)12-31(19)26(33)16-8-14-9-18(35-3)24(36-4)25(37-5)22(14)30-16/h6,8-10,15,29-30H,1,7,11-12H2,2-5H3

InChI_3D 1S/C28H27N3O7/c1-6-7-38-27(34)20-13(2)29-23-17(32)10-19-28(21(20)23)11-15(28)12-31(19)26(33)16-8-14-9-18(35-3)24(36-4)25(37-5)22(14)30-16/h6,8-10,15,29-30H,1,7,11-12H2,2-5H3/t15-,28+/m1/s1

AuxInfo 1/0/N:16,24,25,27,26,17,28,2,1,13,20,21,12,3,22,11,14,7,15,4,5,6,10,9,8,19,18,23,30,29,31,32,34,33,35,37,36,38/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s4;s3;s1;d6;d7s8;d5;d2;d4;;s10s13;d13;;d16;s4;s11;;;s20s21;s5s15s20s22;s12;;;;s17;s6s11;s10s12;s15s19s21;d14;d18;d19;s7s25;s8s26;s9s27;s18s28;s1;s2;s13;s16;s16;s17;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s30;/rC:7.7911,-.31,0;6.1078,.4212,0;7.1149,.4268,0;.9208,-.4105,0;1.5962,.3381,0;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;1.9049,-5.0574,0;2.6486,-4.3889,0;1.2834,-2.1225,0;4.8386,1.6811,0;2.3171,-.6213,0;4.2098,.0088,0;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;2.4414,-3.4106,0;6.6028,1.9736,0;.1063,1.0028,0;4.0991,1.0079,0;1.1018,2.9544,0;.5397,-2.7911,0;4.6253,2.6581,0;9.4414,-.8398,0;8.7059,2.5593,0;10.0524,1.0694,0;2.2342,-2.4323,0;7.6395,-.7864,0;5.8162,.015,0;2.8625,2.5206,0;2.0085,-5.5466,0;1.4295,-4.9026,0;3.124,-4.5437,0;2.3388,-1.1208,0;1.8214,-.5559,0;4.6983,.1155,0;4.3669,-.4659,0;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;1.9522,-3.5141,0;2.9305,-3.307,0;6.6,2.4736,0;-.265,1.3377,0;

Duplicates CHEMBL101268

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101268.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101268.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101268.sdf

Formula	C₂₈H₂₇N₃O₇
MW	517.54
InChIKey	DEENMIVXYSAHMU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.92
logP	3.6048
PSA	122.95
MR	141.493
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.30997
PM7_Total_Energy_ev	-6425.54096
PM7_Electronic_Energy_ev	-59023.10049
PM7_Dipole_Debye	8.47216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	503.77
PM7_COSMO_Volue_cubic_ang	593.54
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	7.685
PM7_Global_Hardness_ev	3.8425
PM7_Global_Softness_ev	0.26024723487312945
PM7_Chemical_Potential_ev	-4.6515
PM7_Electronigativity_ev	4.6515
PM7_Back_Donation_Energy_ev	-0.960625
PM7_Electrophilicity_ev	2.8154134352635003
OPENEYE_Name	allyl (1~{R},12~{S})-4-methyl-7-oxo-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-triene-3-carboxylate
SMILES	c1c2cc([nH]c2c(c(c1OC)OC)OC)C(=O)N3C4=CC(=O)c5c(c(c([nH]5)C)C(=O)OCC=C)C46CC6C3
Canonical_SMILES	C=CCOC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C3=CC2=O)C(=O)c1cc2c([nH]1)c(OC)c(c(c2)OC)OC
InChI	1/C28H27N3O7/c1-6-7-38-27(34)20-13(2)29-23-17(32)10-19-28(21(20)23)11-15(28)12-31(19)26(33)16-8-14-9-18(35-3)24(36-4)25(37-5)22(14)30-16/h6,8-10,15,29-30H,1,7,11-12H2,2-5H3
InChI_3D	1S/C28H27N3O7/c1-6-7-38-27(34)20-13(2)29-23-17(32)10-19-28(21(20)23)11-15(28)12-31(19)26(33)16-8-14-9-18(35-3)24(36-4)25(37-5)22(14)30-16/h6,8-10,15,29-30H,1,7,11-12H2,2-5H3/t15-,28+/m1/s1
AuxInfo	1/0/N:16,24,25,27,26,17,28,2,1,13,20,21,12,3,22,11,14,7,15,4,5,6,10,9,8,19,18,23,30,29,31,32,34,33,35,37,36,38/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s4;s3;s1;d6;d7s8;d5;d2;d4;;s10s13;d13;;d16;s4;s11;;;s20s21;s5s15s20s22;s12;;;;s17;s6s11;s10s12;s15s19s21;d14;d18;d19;s7s25;s8s26;s9s27;s18s28;s1;s2;s13;s16;s16;s17;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s30;/rC:7.7911,-.31,0;6.1078,.4212,0;7.1149,.4268,0;.9208,-.4105,0;1.5962,.3381,0;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;1.9049,-5.0574,0;2.6486,-4.3889,0;1.2834,-2.1225,0;4.8386,1.6811,0;2.3171,-.6213,0;4.2098,.0088,0;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;2.4414,-3.4106,0;6.6028,1.9736,0;.1063,1.0028,0;4.0991,1.0079,0;1.1018,2.9544,0;.5397,-2.7911,0;4.6253,2.6581,0;9.4414,-.8398,0;8.7059,2.5593,0;10.0524,1.0694,0;2.2342,-2.4323,0;7.6395,-.7864,0;5.8162,.015,0;2.8625,2.5206,0;2.0085,-5.5466,0;1.4295,-4.9026,0;3.124,-4.5437,0;2.3388,-1.1208,0;1.8214,-.5559,0;4.6983,.1155,0;4.3669,-.4659,0;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;1.9522,-3.5141,0;2.9305,-3.307,0;6.6,2.4736,0;-.265,1.3377,0;
Duplicates	CHEMBL101268
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101268.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101268.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101268.sdf