CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100711 (752)

Formula C₂₄H₂₂IN₃O₅

MW 559.36

InChIKey VPOSHAGURCKUOH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 60

Rotat_Bonds 5

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 3.22

logP 3.8666

PSA 96.65

MR 133.79

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.67951

PM7_Total_Energy_ev -5499.92322

PM7_Electronic_Energy_ev -47595.40162

PM7_Dipole_Debye 7.12143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.539

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 449.95

PM7_COSMO_Volue_cubic_ang 534.26

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 8.539

PM7_Energy_Gap_ev 7.682

PM7_Global_Hardness_ev 3.841

PM7_Global_Softness_ev 0.26034886748242647

PM7_Chemical_Potential_ev -4.698

PM7_Electronigativity_ev 4.698

PM7_Back_Donation_Energy_ev -0.96025

PM7_Electrophilicity_ev 2.8731064826868002

OPENEYE_Name (1~{R},12~{S})-3-iodo-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)I)C46CC6C3

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

InChI 1/C24H22IN3O5/c1-10-18(25)17-20(26-10)14(29)7-16-24(17)8-12(24)9-28(16)23(30)13-5-11-6-15(31-2)21(32-3)22(33-4)19(11)27-13/h5-7,12,26-27H,8-9H2,1-4H3

InChI_3D 1S/C24H22IN3O5/c1-10-18(25)17-20(26-10)14(29)7-16-24(17)8-12(24)9-28(16)23(30)13-5-11-6-15(31-2)21(32-3)22(33-4)19(11)27-13/h5-7,12,26-27H,8-9H2,1-4H3/t12-,24+/m1/s1

AuxInfo 1/0/N:21,22,24,23,2,1,13,17,18,12,3,19,11,14,6,15,4,9,5,10,8,7,16,20,33,26,25,27,28,29,30,32,31/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOIHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s3;s1;d5;d6s7;s4;d4;d2;d9;;s10s13;d13;s11;;;s17s18;s4s15s17s19;s12;;;;s5s11;s10s12;s15s16s18;d14;d16;s6s22;s7s23;s8s24;s9;s1;s2;s13;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:7.7911,-.31,0;6.1078,.4212,0;7.1149,.4268,0;1.5962,.3381,0;7.4208,1.3862,0;8.7693,-.0994,0;8.4021,1.6066,0;9.0748,.8589,0;.9208,-.4105,0;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;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;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;1.128,-1.3888,0;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;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 CHEMBL100711

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100711.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100711.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100711.sdf

Formula	C₂₄H₂₂IN₃O₅
MW	559.36
InChIKey	VPOSHAGURCKUOH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	60
Rotat_Bonds	5
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	3.22
logP	3.8666
PSA	96.65
MR	133.79
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.67951
PM7_Total_Energy_ev	-5499.92322
PM7_Electronic_Energy_ev	-47595.40162
PM7_Dipole_Debye	7.12143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.539
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	449.95
PM7_COSMO_Volue_cubic_ang	534.26
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	8.539
PM7_Energy_Gap_ev	7.682
PM7_Global_Hardness_ev	3.841
PM7_Global_Softness_ev	0.26034886748242647
PM7_Chemical_Potential_ev	-4.698
PM7_Electronigativity_ev	4.698
PM7_Back_Donation_Energy_ev	-0.96025
PM7_Electrophilicity_ev	2.8731064826868002
OPENEYE_Name	(1~{R},12~{S})-3-iodo-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)I)C46CC6C3
Canonical_SMILES	COc1cc2cc([nH]c2c(c1OC)OC)C(=O)N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(I)c([nH]1)C)C2
InChI	1/C24H22IN3O5/c1-10-18(25)17-20(26-10)14(29)7-16-24(17)8-12(24)9-28(16)23(30)13-5-11-6-15(31-2)21(32-3)22(33-4)19(11)27-13/h5-7,12,26-27H,8-9H2,1-4H3
InChI_3D	1S/C24H22IN3O5/c1-10-18(25)17-20(26-10)14(29)7-16-24(17)8-12(24)9-28(16)23(30)13-5-11-6-15(31-2)21(32-3)22(33-4)19(11)27-13/h5-7,12,26-27H,8-9H2,1-4H3/t12-,24+/m1/s1
AuxInfo	1/0/N:21,22,24,23,2,1,13,17,18,12,3,19,11,14,6,15,4,9,5,10,8,7,16,20,33,26,25,27,28,29,30,32,31/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOIHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s3;s1;d5;d6s7;s4;d4;d2;d9;;s10s13;d13;s11;;;s17s18;s4s15s17s19;s12;;;;s5s11;s10s12;s15s16s18;d14;d16;s6s22;s7s23;s8s24;s9;s1;s2;s13;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:7.7911,-.31,0;6.1078,.4212,0;7.1149,.4268,0;1.5962,.3381,0;7.4208,1.3862,0;8.7693,-.0994,0;8.4021,1.6066,0;9.0748,.8589,0;.9208,-.4105,0;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;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;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;1.128,-1.3888,0;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;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	CHEMBL100711
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100711.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100711.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100711.sdf