CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101064 (1133)

Formula C₂₈H₃₀N₄O₆

MW 518.57

InChIKey YJTCPLCQUVGJPF-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.64

logP 3.7927

PSA 125.75

MR 143.684

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.91663

PM7_Total_Energy_ev -6358.05217

PM7_Electronic_Energy_ev -60274.24564

PM7_Dipole_Debye 8.34901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.469

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 503.95

PM7_COSMO_Volue_cubic_ang 605.78

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 8.469

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -4.626

PM7_Electronigativity_ev 4.626

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 2.784266978922717

OPENEYE_Name (1~{R},12~{S})-4-methyl-7-oxo-~{N}-propyl-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-carboxamide

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

Canonical_SMILES CCCNC(=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/C28H30N4O6/c1-6-7-29-26(34)20-13(2)30-23-17(33)10-19-28(21(20)23)11-15(28)12-32(19)27(35)16-8-14-9-18(36-3)24(37-4)25(38-5)22(14)31-16/h8-10,15,30-31H,6-7,11-12H2,1-5H3,(H,29,34)/f/h29H

InChI_3D 1S/C28H30N4O6/c1-6-7-29-26(34)20-13(2)30-23-17(33)10-19-28(21(20)23)11-15(28)12-32(19)27(35)16-8-14-9-18(36-3)24(37-4)25(38-5)22(14)31-16/h8-10,15,30-31H,6-7,11-12H2,1-5H3,(H,29,34)/t15-,28+/m1/s1

AuxInfo 1/1/N:23,22,24,26,25,27,28,2,1,13,18,19,12,3,20,11,14,7,15,4,5,6,10,9,8,16,17,21,32,30,29,31,33,34,35,36,38,37/F:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s4;s3;s1;d6;d7s8;d5;d2;d4;;s10s13;d13;s4;s11;;;s18s19;s5s15s18s20;s12;;;;;s23;s27;s6s11;s10s12;s15s17s19;s16s28;d14;d16;d17;s7s24;s8s25;s9s26;s1;s2;s13;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s32;/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;1.2834,-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;1.1613,-5.726,0;9.1363,-1.7921,0;8.0326,3.2988,0;10.7234,.3279,0;.9541,-4.7477,0;.7469,-3.7694,0;6.6028,1.9736,0;.1063,1.0028,0;4.0991,1.0079,0;.5397,-2.7911,0;1.1018,2.9544,0;2.2342,-2.4323,0;4.6253,2.6581,0;9.4414,-.8398,0;8.7059,2.5593,0;10.0524,1.0694,0;7.6395,-.7864,0;5.8162,.015,0;2.8625,2.5206,0;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;.6721,-5.8296,0;1.6504,-5.6224,0;1.2649,-6.2152,0;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;1.4433,-4.6441,0;.465,-4.8513,0;1.2361,-3.6658,0;.2578,-3.873,0;6.6,2.4736,0;-.265,1.3377,0;.0643,-2.6362,0;

Duplicates CHEMBL101064

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101064.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101064.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101064.sdf

Formula	C₂₈H₃₀N₄O₆
MW	518.57
InChIKey	YJTCPLCQUVGJPF-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.64
logP	3.7927
PSA	125.75
MR	143.684
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.91663
PM7_Total_Energy_ev	-6358.05217
PM7_Electronic_Energy_ev	-60274.24564
PM7_Dipole_Debye	8.34901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.469
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	503.95
PM7_COSMO_Volue_cubic_ang	605.78
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	8.469
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-4.626
PM7_Electronigativity_ev	4.626
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	2.784266978922717
OPENEYE_Name	(1~{R},12~{S})-4-methyl-7-oxo-~{N}-propyl-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-carboxamide
SMILES	c1c2cc([nH]c2c(c(c1OC)OC)OC)C(=O)N3C4=CC(=O)c5c(c(c([nH]5)C)C(=O)NCCC)C46CC6C3
Canonical_SMILES	CCCNC(=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/C28H30N4O6/c1-6-7-29-26(34)20-13(2)30-23-17(33)10-19-28(21(20)23)11-15(28)12-32(19)27(35)16-8-14-9-18(36-3)24(37-4)25(38-5)22(14)31-16/h8-10,15,30-31H,6-7,11-12H2,1-5H3,(H,29,34)/f/h29H
InChI_3D	1S/C28H30N4O6/c1-6-7-29-26(34)20-13(2)30-23-17(33)10-19-28(21(20)23)11-15(28)12-32(19)27(35)16-8-14-9-18(36-3)24(37-4)25(38-5)22(14)31-16/h8-10,15,30-31H,6-7,11-12H2,1-5H3,(H,29,34)/t15-,28+/m1/s1
AuxInfo	1/1/N:23,22,24,26,25,27,28,2,1,13,18,19,12,3,20,11,14,7,15,4,5,6,10,9,8,16,17,21,32,30,29,31,33,34,35,36,38,37/F:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s4;s3;s1;d6;d7s8;d5;d2;d4;;s10s13;d13;s4;s11;;;s18s19;s5s15s18s20;s12;;;;;s23;s27;s6s11;s10s12;s15s17s19;s16s28;d14;d16;d17;s7s24;s8s25;s9s26;s1;s2;s13;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s32;/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;1.2834,-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;1.1613,-5.726,0;9.1363,-1.7921,0;8.0326,3.2988,0;10.7234,.3279,0;.9541,-4.7477,0;.7469,-3.7694,0;6.6028,1.9736,0;.1063,1.0028,0;4.0991,1.0079,0;.5397,-2.7911,0;1.1018,2.9544,0;2.2342,-2.4323,0;4.6253,2.6581,0;9.4414,-.8398,0;8.7059,2.5593,0;10.0524,1.0694,0;7.6395,-.7864,0;5.8162,.015,0;2.8625,2.5206,0;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;.6721,-5.8296,0;1.6504,-5.6224,0;1.2649,-6.2152,0;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;1.4433,-4.6441,0;.465,-4.8513,0;1.2361,-3.6658,0;.2578,-3.873,0;6.6,2.4736,0;-.265,1.3377,0;.0643,-2.6362,0;
Duplicates	CHEMBL101064
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101064.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101064.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101064.sdf