CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193135 (2535598)

Formula C₁₉H₁₉NO₃

MW 309.36

InChIKey FZSLRAIBJOAWFA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 3.214

PSA 38.77

MR 91.607

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.71757

PM7_Total_Energy_ev -3661.47917

PM7_Electronic_Energy_ev -27456.53272

PM7_Dipole_Debye 2.6455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -0.076

PM7_COSMO_Area_square_ang 330.88

PM7_COSMO_Volue_cubic_ang 367.73

PM7_Electron_Affinity_ev 0.076

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 8.597

PM7_Global_Hardness_ev 4.2985

PM7_Global_Softness_ev 0.23263929277654996

PM7_Chemical_Potential_ev -4.3745

PM7_Electronigativity_ev 4.3745

PM7_Back_Donation_Energy_ev -1.074625

PM7_Electrophilicity_ev 2.2259218622775387

OPENEYE_Name (3~{R},3~{a}~{R})-3-(3,5-dimethoxyphenyl)-2,3,3~{a},4-tetrahydropyrrolo[1,2-a]indol-1-one

SMILES c1ccc2c(c1)CC3N2C(=O)CC3c4cc(cc(c4)OC)OC

Canonical_SMILES COc1cc(OC)cc(c1)[C@H]1CC(=O)N2[C@@H]1Cc1c2cccc1

InChI 1/C19H19NO3/c1-22-14-7-13(8-15(10-14)23-2)16-11-19(21)20-17-6-4-3-5-12(17)9-18(16)20/h3-8,10,16,18H,9,11H2,1-2H3

InChI_3D 1S/C19H19NO3/c1-22-14-7-13(8-15(10-14)23-2)16-11-19(21)20-17-6-4-3-5-12(17)9-18(16)20/h3-8,10,16,18H,9,11H2,1-2H3/t16-,18-/m1/s1

AuxInfo 1/0/N:18,19,1,2,3,4,5,6,14,7,15,8,9,11,12,16,10,17,13,20,21,22,23/E:(1,2)(7,8)(14,15)(22,23)/rA:42cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s6;d4s8;s5d7;d6s7;;s8;s13;s9s15;s14s16;;;s10s13s17;d13;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;.0051,1.0055,0;.8635,-.5043,0;.8736,1.5067,0;6.5743,.1966,0;6.388,1.9217,0;7.975,1.2205,0;1.7415,-.0079,0;5.9818,1.0022,0;1.7426,.9967,0;7.5688,.3011,0;7.3867,2.0355,0;3.2838,2.1191,0;2.6967,-.3194,0;4.2379,1.8138,0;4.2422,.8118,0;3.2908,.4981,0;9.1521,-.4012,0;7.2007,3.7575,0;2.6984,1.3061,0;2.9706,3.0688,0;8.1577,-.5071,0;7.7908,2.9502,0;-.4343,-.2478,0;-.4273,1.2566,0;.86,-1.0043,0;.8754,2.0067,0;6.3722,-.2608,0;6.0918,2.3245,0;8.4723,1.2727,0;3.1296,-.5696,0;2.493,-.776,0;4.3397,2.3033,0;4.7354,1.7637,0;4.3483,.3232,0;2.7908,.497,0;9.0992,.096,0;9.2051,-.8984,0;9.6493,-.3482,0;7.6044,4.0526,0;6.7971,3.4625,0;6.9057,4.1612,0;

Duplicates CHEMBL5193135;CHEMBL5204538

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193135.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193135.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193135.sdf

Formula	C₁₉H₁₉NO₃
MW	309.36
InChIKey	FZSLRAIBJOAWFA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	3.214
PSA	38.77
MR	91.607
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.71757
PM7_Total_Energy_ev	-3661.47917
PM7_Electronic_Energy_ev	-27456.53272
PM7_Dipole_Debye	2.6455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-0.076
PM7_COSMO_Area_square_ang	330.88
PM7_COSMO_Volue_cubic_ang	367.73
PM7_Electron_Affinity_ev	0.076
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	8.597
PM7_Global_Hardness_ev	4.2985
PM7_Global_Softness_ev	0.23263929277654996
PM7_Chemical_Potential_ev	-4.3745
PM7_Electronigativity_ev	4.3745
PM7_Back_Donation_Energy_ev	-1.074625
PM7_Electrophilicity_ev	2.2259218622775387
OPENEYE_Name	(3~{R},3~{a}~{R})-3-(3,5-dimethoxyphenyl)-2,3,3~{a},4-tetrahydropyrrolo[1,2-a]indol-1-one
SMILES	c1ccc2c(c1)CC3N2C(=O)CC3c4cc(cc(c4)OC)OC
Canonical_SMILES	COc1cc(OC)cc(c1)[C@H]1CC(=O)N2[C@@H]1Cc1c2cccc1
InChI	1/C19H19NO3/c1-22-14-7-13(8-15(10-14)23-2)16-11-19(21)20-17-6-4-3-5-12(17)9-18(16)20/h3-8,10,16,18H,9,11H2,1-2H3
InChI_3D	1S/C19H19NO3/c1-22-14-7-13(8-15(10-14)23-2)16-11-19(21)20-17-6-4-3-5-12(17)9-18(16)20/h3-8,10,16,18H,9,11H2,1-2H3/t16-,18-/m1/s1
AuxInfo	1/0/N:18,19,1,2,3,4,5,6,14,7,15,8,9,11,12,16,10,17,13,20,21,22,23/E:(1,2)(7,8)(14,15)(22,23)/rA:42cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s6;d4s8;s5d7;d6s7;;s8;s13;s9s15;s14s16;;;s10s13s17;d13;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;.0051,1.0055,0;.8635,-.5043,0;.8736,1.5067,0;6.5743,.1966,0;6.388,1.9217,0;7.975,1.2205,0;1.7415,-.0079,0;5.9818,1.0022,0;1.7426,.9967,0;7.5688,.3011,0;7.3867,2.0355,0;3.2838,2.1191,0;2.6967,-.3194,0;4.2379,1.8138,0;4.2422,.8118,0;3.2908,.4981,0;9.1521,-.4012,0;7.2007,3.7575,0;2.6984,1.3061,0;2.9706,3.0688,0;8.1577,-.5071,0;7.7908,2.9502,0;-.4343,-.2478,0;-.4273,1.2566,0;.86,-1.0043,0;.8754,2.0067,0;6.3722,-.2608,0;6.0918,2.3245,0;8.4723,1.2727,0;3.1296,-.5696,0;2.493,-.776,0;4.3397,2.3033,0;4.7354,1.7637,0;4.3483,.3232,0;2.7908,.497,0;9.0992,.096,0;9.2051,-.8984,0;9.6493,-.3482,0;7.6044,4.0526,0;6.7971,3.4625,0;6.9057,4.1612,0;
Duplicates	CHEMBL5193135;CHEMBL5204538
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193135.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193135.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193135.sdf