CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191005 (2533274)

Formula C₂₃H₁₉N₃O₂

MW 369.42

InChIKey NKAPVKSDBKDBIR-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 4.3324

PSA 58.22

MR 112.366

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.35949

PM7_Total_Energy_ev -4229.24802

PM7_Electronic_Energy_ev -33260.40705

PM7_Dipole_Debye 4.08157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.025

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 387.81

PM7_COSMO_Volue_cubic_ang 438.13

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 9.025

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -4.9205

PM7_Electronigativity_ev 4.9205

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 2.9493629248385917

OPENEYE_Name 2-[(3-methoxyphenyl)methyl]-5-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)isoindolin-1-one

SMILES c1cc(cc(c1)OC)CN2C(=O)c3ccc(cc3C2)c4cc5cc[nH]c5nc4

Canonical_SMILES COc1cccc(c1)CN1Cc2c(C1=O)ccc(c2)c1cnc2c(c1)cc[nH]2

InChI 1/C23H19N3O2/c1-28-20-4-2-3-15(9-20)13-26-14-19-10-16(5-6-21(19)23(26)27)18-11-17-7-8-24-22(17)25-12-18/h2-12H,13-14H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H19N3O2/c1-28-20-4-2-3-15(9-20)13-26-14-19-10-16(5-6-21(19)23(26)27)18-11-17-7-8-24-22(17)25-12-18/h2-12H,13-14H2,1H3,(H,24,25)

AuxInfo 1/1/N:22,1,4,5,2,3,6,11,9,8,7,10,23,21,17,13,12,14,16,18,15,19,20,25,24,26,27,28/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;;d6;s6d7;s2d8;s7d10s13;s3;s8d15;s4d9;d5s9;s12;s15;s16;;s17;s10d19;s11s19;s20s21s23;d20;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s22;s23;s23;s25;/rC:6.7871,-.3673,0;;.868,-.4979,0;5.7871,-.363,0;7.291,.5026,0;-3.5613,1.1923,0;-1.7355,.9954,0;.868,1.5137,0;5.7896,1.3721,0;-.8675,2.5091,0;-4.1533,2.0069,0;-2.6035,1.5033,0;0,1.0058,0;-.8675,1.5033,0;1.736,-.0013,0;1.736,1.0058,0;5.2858,.5023,0;6.7947,1.3767,0;-2.6035,2.5104,0;2.6938,-.3126,0;2.6938,1.3168,0;6.7972,3.1087,0;4.2858,.5023,0;-1.7355,3.007,0;-3.5613,2.8217,0;3.2858,.5022,0;3.0028,-1.2637,0;7.296,2.242,0;7.0359,-.801,0;-.4327,-.2506,0;.8677,-.9979,0;5.5365,-.7956,0;7.791,.5004,0;-3.7158,.7168,0;-1.7355,.4954,0;.868,2.0137,0;5.5389,1.8048,0;-.4348,2.7597,0;-4.6533,2.0068,0;2.4905,1.7736,0;3.1268,1.5668,0;6.3638,2.8593,0;7.2305,3.3581,0;6.5478,3.5421,0;4.2858,.0023,0;4.2858,1.0023,0;-3.7158,3.2972,0;

Duplicates CHEMBL5191005

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191005.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191005.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191005.sdf

Formula	C₂₃H₁₉N₃O₂
MW	369.42
InChIKey	NKAPVKSDBKDBIR-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	4.3324
PSA	58.22
MR	112.366
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.35949
PM7_Total_Energy_ev	-4229.24802
PM7_Electronic_Energy_ev	-33260.40705
PM7_Dipole_Debye	4.08157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.025
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	387.81
PM7_COSMO_Volue_cubic_ang	438.13
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	9.025
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-4.9205
PM7_Electronigativity_ev	4.9205
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	2.9493629248385917
OPENEYE_Name	2-[(3-methoxyphenyl)methyl]-5-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)isoindolin-1-one
SMILES	c1cc(cc(c1)OC)CN2C(=O)c3ccc(cc3C2)c4cc5cc[nH]c5nc4
Canonical_SMILES	COc1cccc(c1)CN1Cc2c(C1=O)ccc(c2)c1cnc2c(c1)cc[nH]2
InChI	1/C23H19N3O2/c1-28-20-4-2-3-15(9-20)13-26-14-19-10-16(5-6-21(19)23(26)27)18-11-17-7-8-24-22(17)25-12-18/h2-12H,13-14H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H19N3O2/c1-28-20-4-2-3-15(9-20)13-26-14-19-10-16(5-6-21(19)23(26)27)18-11-17-7-8-24-22(17)25-12-18/h2-12H,13-14H2,1H3,(H,24,25)
AuxInfo	1/1/N:22,1,4,5,2,3,6,11,9,8,7,10,23,21,17,13,12,14,16,18,15,19,20,25,24,26,27,28/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;;d6;s6d7;s2d8;s7d10s13;s3;s8d15;s4d9;d5s9;s12;s15;s16;;s17;s10d19;s11s19;s20s21s23;d20;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s22;s23;s23;s25;/rC:6.7871,-.3673,0;;.868,-.4979,0;5.7871,-.363,0;7.291,.5026,0;-3.5613,1.1923,0;-1.7355,.9954,0;.868,1.5137,0;5.7896,1.3721,0;-.8675,2.5091,0;-4.1533,2.0069,0;-2.6035,1.5033,0;0,1.0058,0;-.8675,1.5033,0;1.736,-.0013,0;1.736,1.0058,0;5.2858,.5023,0;6.7947,1.3767,0;-2.6035,2.5104,0;2.6938,-.3126,0;2.6938,1.3168,0;6.7972,3.1087,0;4.2858,.5023,0;-1.7355,3.007,0;-3.5613,2.8217,0;3.2858,.5022,0;3.0028,-1.2637,0;7.296,2.242,0;7.0359,-.801,0;-.4327,-.2506,0;.8677,-.9979,0;5.5365,-.7956,0;7.791,.5004,0;-3.7158,.7168,0;-1.7355,.4954,0;.868,2.0137,0;5.5389,1.8048,0;-.4348,2.7597,0;-4.6533,2.0068,0;2.4905,1.7736,0;3.1268,1.5668,0;6.3638,2.8593,0;7.2305,3.3581,0;6.5478,3.5421,0;4.2858,.0023,0;4.2858,1.0023,0;-3.7158,3.2972,0;
Duplicates	CHEMBL5191005
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191005.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191005.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191005.sdf