CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194749 (2537383)

Formula C₁₈H₁₇NO₂

MW 279.34

InChIKey FWPDOUZIGYITRJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 3.2054

PSA 29.54

MR 85.115

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.98833

PM7_Total_Energy_ev -3216.47058

PM7_Electronic_Energy_ev -23744.74862

PM7_Dipole_Debye 5.7729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.498

PM7_LUMO_Energy_ev -0.173

PM7_COSMO_Area_square_ang 297.44

PM7_COSMO_Volue_cubic_ang 336.71

PM7_Electron_Affinity_ev 0.173

PM7_Ionization_Energy_ev 8.498

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -4.3355

PM7_Electronigativity_ev 4.3355

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 2.257845075075075

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

SMILES c1ccc2c(c1)CC3N2C(=O)CC3c4ccccc4OC

Canonical_SMILES COc1ccccc1[C@H]1CC(=O)N2[C@@H]1Cc1c2cccc1

InChI 1/C18H17NO2/c1-21-17-9-5-3-7-13(17)14-11-18(20)19-15-8-4-2-6-12(15)10-16(14)19/h2-9,14,16H,10-11H2,1H3

InChI_3D 1S/C18H17NO2/c1-21-17-9-5-3-7-13(17)14-11-18(20)19-15-8-4-2-6-12(15)10-16(14)19/h2-9,14,16H,10-11H2,1H3/t14-,16-/m1/s1

AuxInfo 1/0/N:18,1,2,3,4,5,6,7,8,14,15,9,10,16,11,17,12,13,19,20,21/rA:38cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9;s13;s10s15;s14s16;;s11s13s17;d13;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s18;/rC:;7.3781,2.0323,0;.0051,1.0055,0;7.9741,1.2293,0;.8635,-.5043,0;6.384,1.9235,0;.8736,1.5067,0;7.5719,.3081,0;1.7415,-.0079,0;5.9818,1.0022,0;1.7426,.9967,0;6.5737,.1898,0;3.2838,2.1191,0;2.6967,-.3194,0;4.2379,1.8138,0;4.2422,.8118,0;3.2908,.4981,0;6.7673,-1.5314,0;2.6984,1.3061,0;2.9706,3.0688,0;6.1736,-.7266,0;-.4343,-.2478,0;7.5781,2.4906,0;-.4273,1.2566,0;8.4709,1.2859,0;.86,-1.0043,0;6.0877,2.3263,0;.8754,2.0067,0;7.8699,-.0934,0;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;7.1696,-1.2345,0;6.3649,-1.8282,0;7.0641,-1.9337,0;

Duplicates CHEMBL5194749;CHEMBL5198596

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194749.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194749.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194749.sdf

Formula	C₁₈H₁₇NO₂
MW	279.34
InChIKey	FWPDOUZIGYITRJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	3.2054
PSA	29.54
MR	85.115
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.98833
PM7_Total_Energy_ev	-3216.47058
PM7_Electronic_Energy_ev	-23744.74862
PM7_Dipole_Debye	5.7729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.498
PM7_LUMO_Energy_ev	-0.173
PM7_COSMO_Area_square_ang	297.44
PM7_COSMO_Volue_cubic_ang	336.71
PM7_Electron_Affinity_ev	0.173
PM7_Ionization_Energy_ev	8.498
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-4.3355
PM7_Electronigativity_ev	4.3355
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	2.257845075075075
OPENEYE_Name	(3~{R},3~{a}~{R})-3-(2-methoxyphenyl)-2,3,3~{a},4-tetrahydropyrrolo[1,2-a]indol-1-one
SMILES	c1ccc2c(c1)CC3N2C(=O)CC3c4ccccc4OC
Canonical_SMILES	COc1ccccc1[C@H]1CC(=O)N2[C@@H]1Cc1c2cccc1
InChI	1/C18H17NO2/c1-21-17-9-5-3-7-13(17)14-11-18(20)19-15-8-4-2-6-12(15)10-16(14)19/h2-9,14,16H,10-11H2,1H3
InChI_3D	1S/C18H17NO2/c1-21-17-9-5-3-7-13(17)14-11-18(20)19-15-8-4-2-6-12(15)10-16(14)19/h2-9,14,16H,10-11H2,1H3/t14-,16-/m1/s1
AuxInfo	1/0/N:18,1,2,3,4,5,6,7,8,14,15,9,10,16,11,17,12,13,19,20,21/rA:38cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9;s13;s10s15;s14s16;;s11s13s17;d13;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s18;/rC:;7.3781,2.0323,0;.0051,1.0055,0;7.9741,1.2293,0;.8635,-.5043,0;6.384,1.9235,0;.8736,1.5067,0;7.5719,.3081,0;1.7415,-.0079,0;5.9818,1.0022,0;1.7426,.9967,0;6.5737,.1898,0;3.2838,2.1191,0;2.6967,-.3194,0;4.2379,1.8138,0;4.2422,.8118,0;3.2908,.4981,0;6.7673,-1.5314,0;2.6984,1.3061,0;2.9706,3.0688,0;6.1736,-.7266,0;-.4343,-.2478,0;7.5781,2.4906,0;-.4273,1.2566,0;8.4709,1.2859,0;.86,-1.0043,0;6.0877,2.3263,0;.8754,2.0067,0;7.8699,-.0934,0;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;7.1696,-1.2345,0;6.3649,-1.8282,0;7.0641,-1.9337,0;
Duplicates	CHEMBL5194749;CHEMBL5198596
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194749.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194749.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194749.sdf