CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193290 (2535775)

Formula C₁₈H₁₇NO₃

MW 295.34

InChIKey BPXOJLXLCHXAOK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 2.911

PSA 49.77

MR 87.138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.62732

PM7_Total_Energy_ev -3511.64823

PM7_Electronic_Energy_ev -26474.20935

PM7_Dipole_Debye 4.82041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev -0.208

PM7_COSMO_Area_square_ang 300.45

PM7_COSMO_Volue_cubic_ang 347.47

PM7_Electron_Affinity_ev 0.208

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 8.287

PM7_Global_Hardness_ev 4.1435

PM7_Global_Softness_ev 0.24134186074574634

PM7_Chemical_Potential_ev -4.3515

PM7_Electronigativity_ev 4.3515

PM7_Back_Donation_Energy_ev -1.035875

PM7_Electrophilicity_ev 2.284970707131652

OPENEYE_Name (3~{S},3~{a}~{R})-3-(3-hydroxy-2-methoxy-phenyl)-2,3,3~{a},4-tetrahydropyrrolo[1,2-a]indol-1-one

SMILES c1ccc2c(c1)CC3N2C(=O)CC3c4cccc(c4OC)O

Canonical_SMILES COc1c(O)cccc1[C@@H]1CC(=O)N2[C@@H]1Cc1c2cccc1

InChI 1/C18H17NO3/c1-22-18-12(6-4-8-16(18)20)13-10-17(21)19-14-7-3-2-5-11(14)9-15(13)19/h2-8,13,15,20H,9-10H2,1H3

InChI_3D 1S/C18H17NO3/c1-22-18-12(6-4-8-16(18)20)13-10-17(21)19-14-7-3-2-5-11(14)9-15(13)19/h2-8,13,15,20H,9-10H2,1H3/t13-,15+/m0/s1

AuxInfo 1/0/N:18,1,2,3,4,5,6,7,14,15,8,9,16,10,17,11,13,12,19,21,20,22/rA:39cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5;d6s8;d7;d9s11;;s8;s13;s9s15;s14s16;;s10s13s17;d13;s11;s12s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s18;s18;s21;/rC:;.0051,1.0055,0;6.6325,1.9507,0;.8635,-.5043,0;5.6384,1.8418,0;.8736,1.5067,0;7.2285,1.1477,0;1.7415,-.0079,0;5.2363,.9206,0;1.7426,.9967,0;6.8263,.2264,0;5.8282,.1082,0;3.2838,2.1191,0;2.6967,-.3194,0;4.2379,1.8138,0;4.2422,.8118,0;3.2908,.4981,0;4.4343,-.92,0;2.6984,1.3061,0;2.9706,3.0688,0;7.4224,-.5765,0;5.4281,-.8082,0;-.4343,-.2478,0;-.4273,1.2566,0;6.8326,2.4089,0;.86,-1.0043,0;5.3422,2.2446,0;.8754,2.0067,0;7.7253,1.2043,0;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;4.3785,-.4231,0;4.4902,-1.4169,0;3.9375,-.9759,0;7.2237,-1.0354,0;

Duplicates CHEMBL5193290;CHEMBL5208493

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193290.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193290.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193290.sdf

Formula	C₁₈H₁₇NO₃
MW	295.34
InChIKey	BPXOJLXLCHXAOK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	2.911
PSA	49.77
MR	87.138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.62732
PM7_Total_Energy_ev	-3511.64823
PM7_Electronic_Energy_ev	-26474.20935
PM7_Dipole_Debye	4.82041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	-0.208
PM7_COSMO_Area_square_ang	300.45
PM7_COSMO_Volue_cubic_ang	347.47
PM7_Electron_Affinity_ev	0.208
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	8.287
PM7_Global_Hardness_ev	4.1435
PM7_Global_Softness_ev	0.24134186074574634
PM7_Chemical_Potential_ev	-4.3515
PM7_Electronigativity_ev	4.3515
PM7_Back_Donation_Energy_ev	-1.035875
PM7_Electrophilicity_ev	2.284970707131652
OPENEYE_Name	(3~{S},3~{a}~{R})-3-(3-hydroxy-2-methoxy-phenyl)-2,3,3~{a},4-tetrahydropyrrolo[1,2-a]indol-1-one
SMILES	c1ccc2c(c1)CC3N2C(=O)CC3c4cccc(c4OC)O
Canonical_SMILES	COc1c(O)cccc1[C@@H]1CC(=O)N2[C@@H]1Cc1c2cccc1
InChI	1/C18H17NO3/c1-22-18-12(6-4-8-16(18)20)13-10-17(21)19-14-7-3-2-5-11(14)9-15(13)19/h2-8,13,15,20H,9-10H2,1H3
InChI_3D	1S/C18H17NO3/c1-22-18-12(6-4-8-16(18)20)13-10-17(21)19-14-7-3-2-5-11(14)9-15(13)19/h2-8,13,15,20H,9-10H2,1H3/t13-,15+/m0/s1
AuxInfo	1/0/N:18,1,2,3,4,5,6,7,14,15,8,9,16,10,17,11,13,12,19,21,20,22/rA:39cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5;d6s8;d7;d9s11;;s8;s13;s9s15;s14s16;;s10s13s17;d13;s11;s12s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s18;s18;s21;/rC:;.0051,1.0055,0;6.6325,1.9507,0;.8635,-.5043,0;5.6384,1.8418,0;.8736,1.5067,0;7.2285,1.1477,0;1.7415,-.0079,0;5.2363,.9206,0;1.7426,.9967,0;6.8263,.2264,0;5.8282,.1082,0;3.2838,2.1191,0;2.6967,-.3194,0;4.2379,1.8138,0;4.2422,.8118,0;3.2908,.4981,0;4.4343,-.92,0;2.6984,1.3061,0;2.9706,3.0688,0;7.4224,-.5765,0;5.4281,-.8082,0;-.4343,-.2478,0;-.4273,1.2566,0;6.8326,2.4089,0;.86,-1.0043,0;5.3422,2.2446,0;.8754,2.0067,0;7.7253,1.2043,0;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;4.3785,-.4231,0;4.4902,-1.4169,0;3.9375,-.9759,0;7.2237,-1.0354,0;
Duplicates	CHEMBL5193290;CHEMBL5208493
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193290.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193290.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193290.sdf