CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187651 (2529573)

Formula C₂₄H₂₁NO₂

MW 355.44

InChIKey JISVTHWYBOSSJY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 4

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 4.09

logP 4.7758

PSA 29.54

MR 109.602

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.89648

PM7_Total_Energy_ev -4007.18217

PM7_Electronic_Energy_ev -32083.65988

PM7_Dipole_Debye 3.39547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -0.184

PM7_COSMO_Area_square_ang 385.17

PM7_COSMO_Volue_cubic_ang 433.51

PM7_Electron_Affinity_ev 0.184

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 8.471

PM7_Global_Hardness_ev 4.2355

PM7_Global_Softness_ev 0.23609963404556722

PM7_Chemical_Potential_ev -4.4195

PM7_Electronigativity_ev 4.4195

PM7_Back_Donation_Energy_ev -1.058875

PM7_Electrophilicity_ev 2.3057466946051233

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

SMILES c1ccc(cc1)COc2cccc(c2)C3CC(=O)N4C3Cc5c4cccc5

Canonical_SMILES O=C1C[C@@H]([C@@H]2N1c1ccccc1C2)c1cccc(c1)OCc1ccccc1

InChI 1/C24H21NO2/c26-24-15-21(23-14-19-9-4-5-12-22(19)25(23)24)18-10-6-11-20(13-18)27-16-17-7-2-1-3-8-17/h1-13,21,23H,14-16H2

InChI_3D 1S/C24H21NO2/c26-24-15-21(23-14-19-9-4-5-12-22(19)25(23)24)18-10-6-11-20(13-18)27-16-17-7-2-1-3-8-17/h1-13,21,23H,14-16H2/t21-,23-/m1/s1

AuxInfo 1/0/N:1,3,4,2,5,6,9,10,7,8,12,11,13,20,21,24,16,14,15,18,22,17,23,19,25,26,27/E:(2,3)(7,8)/rA:48cCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;d6;s3;d4;s5;s6;;s8d13;d7;d9s10;d11s15;d12s13;;s15;s19;s14s21;s20s22;s16;s17s19s23;d19;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s23;s24;s24;/rC:12.1554,-.0661,0;;11.7565,-.9832,0;11.5652,.7412,0;.0051,1.0055,0;7.3796,2.0301,0;.8635,-.5043,0;6.3859,1.917,0;10.7575,-1.094,0;10.5662,.6304,0;.8736,1.5067,0;7.9751,1.2203,0;6.5773,.1924,0;5.9818,1.0022,0;1.7415,-.0079,0;10.1572,-.2878,0;1.7426,.9967,0;7.577,.2973,0;3.2838,2.1191,0;2.6967,-.3194,0;4.2379,1.8138,0;4.2422,.8118,0;3.2908,.4981,0;9.1633,-.398,0;2.6984,1.3061,0;2.9706,3.0688,0;8.1694,-.5083,0;12.6523,-.011,0;-.4343,-.2478,0;12.0533,-1.3856,0;11.7666,1.1989,0;-.4273,1.2566,0;7.5796,2.4883,0;.86,-1.0043,0;6.0897,2.3198,0;10.5581,-1.5525,0;10.2711,1.0341,0;.8754,2.0067,0;8.4719,1.2769,0;6.3752,-.2649,0;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;9.2184,-.895,0;9.1082,.0989,0;

Duplicates CHEMBL5187651;CHEMBL5192615

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187651.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187651.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187651.sdf

Formula	C₂₄H₂₁NO₂
MW	355.44
InChIKey	JISVTHWYBOSSJY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	4
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	4.09
logP	4.7758
PSA	29.54
MR	109.602
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.89648
PM7_Total_Energy_ev	-4007.18217
PM7_Electronic_Energy_ev	-32083.65988
PM7_Dipole_Debye	3.39547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-0.184
PM7_COSMO_Area_square_ang	385.17
PM7_COSMO_Volue_cubic_ang	433.51
PM7_Electron_Affinity_ev	0.184
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	8.471
PM7_Global_Hardness_ev	4.2355
PM7_Global_Softness_ev	0.23609963404556722
PM7_Chemical_Potential_ev	-4.4195
PM7_Electronigativity_ev	4.4195
PM7_Back_Donation_Energy_ev	-1.058875
PM7_Electrophilicity_ev	2.3057466946051233
OPENEYE_Name	(3~{R},3~{a}~{R})-3-(3-benzyloxyphenyl)-2,3,3~{a},4-tetrahydropyrrolo[1,2-a]indol-1-one
SMILES	c1ccc(cc1)COc2cccc(c2)C3CC(=O)N4C3Cc5c4cccc5
Canonical_SMILES	O=C1C[C@@H]([C@@H]2N1c1ccccc1C2)c1cccc(c1)OCc1ccccc1
InChI	1/C24H21NO2/c26-24-15-21(23-14-19-9-4-5-12-22(19)25(23)24)18-10-6-11-20(13-18)27-16-17-7-2-1-3-8-17/h1-13,21,23H,14-16H2
InChI_3D	1S/C24H21NO2/c26-24-15-21(23-14-19-9-4-5-12-22(19)25(23)24)18-10-6-11-20(13-18)27-16-17-7-2-1-3-8-17/h1-13,21,23H,14-16H2/t21-,23-/m1/s1
AuxInfo	1/0/N:1,3,4,2,5,6,9,10,7,8,12,11,13,20,21,24,16,14,15,18,22,17,23,19,25,26,27/E:(2,3)(7,8)/rA:48cCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;d6;s3;d4;s5;s6;;s8d13;d7;d9s10;d11s15;d12s13;;s15;s19;s14s21;s20s22;s16;s17s19s23;d19;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s23;s24;s24;/rC:12.1554,-.0661,0;;11.7565,-.9832,0;11.5652,.7412,0;.0051,1.0055,0;7.3796,2.0301,0;.8635,-.5043,0;6.3859,1.917,0;10.7575,-1.094,0;10.5662,.6304,0;.8736,1.5067,0;7.9751,1.2203,0;6.5773,.1924,0;5.9818,1.0022,0;1.7415,-.0079,0;10.1572,-.2878,0;1.7426,.9967,0;7.577,.2973,0;3.2838,2.1191,0;2.6967,-.3194,0;4.2379,1.8138,0;4.2422,.8118,0;3.2908,.4981,0;9.1633,-.398,0;2.6984,1.3061,0;2.9706,3.0688,0;8.1694,-.5083,0;12.6523,-.011,0;-.4343,-.2478,0;12.0533,-1.3856,0;11.7666,1.1989,0;-.4273,1.2566,0;7.5796,2.4883,0;.86,-1.0043,0;6.0897,2.3198,0;10.5581,-1.5525,0;10.2711,1.0341,0;.8754,2.0067,0;8.4719,1.2769,0;6.3752,-.2649,0;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;9.2184,-.895,0;9.1082,.0989,0;
Duplicates	CHEMBL5187651;CHEMBL5192615
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187651.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187651.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187651.sdf