CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185154_s0 (2526914)

Formula C₁₅H₁₄N₂O

MW 238.29

InChIKey CKTWXAFQZGEACT-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 3.2664

PSA 55.12

MR 75.4331

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.09628

PM7_Total_Energy_ev -2699.2189

PM7_Electronic_Energy_ev -17777.08572

PM7_Dipole_Debye 1.95766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.231

PM7_LUMO_Energy_ev -0.157

PM7_COSMO_Area_square_ang 266.36

PM7_COSMO_Volue_cubic_ang 290.18

PM7_Electron_Affinity_ev 0.157

PM7_Ionization_Energy_ev 8.231

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -4.194

PM7_Electronigativity_ev 4.194

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 2.1785528858062917

OPENEYE_Name (3~{R})-3-[(4-aminophenyl)methyl]indolin-2-one

SMILES c1ccc2c(c1)C(C(=O)N2)Cc3ccc(cc3)N

Canonical_SMILES O=C1Nc2c([C@H]1Cc1ccc(cc1)N)cccc2

InChI 1/C15H14N2O/c16-11-7-5-10(6-8-11)9-13-12-3-1-2-4-14(12)17-15(13)18/h1-8,13H,9,16H2,(H,17,18)/f/h17H

InChI_3D 1S/C15H14N2O/c16-11-7-5-10(6-8-11)9-13-12-3-1-2-4-14(12)17-15(13)18/h1-8,13H,9,16H2,(H,17,18)/t13-/m1/s1

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,15,10,12,9,14,11,13,17,16,18/E:(5,6)(7,8)/F:m/E:m/rA:32cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9s13;s10s14;s11s13;s12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s16;s17;s17;/rC:;0,1.0058,0;.868,-.4978,0;5.0724,-2.6876,0;5.9399,-1.1851,0;.868,1.5138,0;5.9429,-3.1902,0;6.8104,-1.6877,0;1.736,-.0012,0;5.0753,-1.6876,0;1.736,1.0058,0;6.8163,-2.6929,0;3.2858,.5023,0;2.6938,-.3125,0;4.2093,-1.1876,0;2.6938,1.3169,0;7.6823,-3.1929,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.639,-2.937,0;5.9392,-.6851,0;.868,2.0138,0;5.9414,-3.6902,0;7.2427,-1.4365,0;2.4904,-.7693,0;4.4593,-.7546,0;3.9593,-1.6206,0;2.8483,1.7924,0;8.1154,-2.9429,0;7.6823,-3.6929,0;

Duplicates CHEMBL5185154_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185154_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185154_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185154_s0.sdf

Formula	C₁₅H₁₄N₂O
MW	238.29
InChIKey	CKTWXAFQZGEACT-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	3.2664
PSA	55.12
MR	75.4331
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.09628
PM7_Total_Energy_ev	-2699.2189
PM7_Electronic_Energy_ev	-17777.08572
PM7_Dipole_Debye	1.95766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.231
PM7_LUMO_Energy_ev	-0.157
PM7_COSMO_Area_square_ang	266.36
PM7_COSMO_Volue_cubic_ang	290.18
PM7_Electron_Affinity_ev	0.157
PM7_Ionization_Energy_ev	8.231
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-4.194
PM7_Electronigativity_ev	4.194
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	2.1785528858062917
OPENEYE_Name	(3~{R})-3-[(4-aminophenyl)methyl]indolin-2-one
SMILES	c1ccc2c(c1)C(C(=O)N2)Cc3ccc(cc3)N
Canonical_SMILES	O=C1Nc2c([C@H]1Cc1ccc(cc1)N)cccc2
InChI	1/C15H14N2O/c16-11-7-5-10(6-8-11)9-13-12-3-1-2-4-14(12)17-15(13)18/h1-8,13H,9,16H2,(H,17,18)/f/h17H
InChI_3D	1S/C15H14N2O/c16-11-7-5-10(6-8-11)9-13-12-3-1-2-4-14(12)17-15(13)18/h1-8,13H,9,16H2,(H,17,18)/t13-/m1/s1
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,15,10,12,9,14,11,13,17,16,18/E:(5,6)(7,8)/F:m/E:m/rA:32cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9s13;s10s14;s11s13;s12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s16;s17;s17;/rC:;0,1.0058,0;.868,-.4978,0;5.0724,-2.6876,0;5.9399,-1.1851,0;.868,1.5138,0;5.9429,-3.1902,0;6.8104,-1.6877,0;1.736,-.0012,0;5.0753,-1.6876,0;1.736,1.0058,0;6.8163,-2.6929,0;3.2858,.5023,0;2.6938,-.3125,0;4.2093,-1.1876,0;2.6938,1.3169,0;7.6823,-3.1929,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.639,-2.937,0;5.9392,-.6851,0;.868,2.0138,0;5.9414,-3.6902,0;7.2427,-1.4365,0;2.4904,-.7693,0;4.4593,-.7546,0;3.9593,-1.6206,0;2.8483,1.7924,0;8.1154,-2.9429,0;7.6823,-3.6929,0;
Duplicates	CHEMBL5185154_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185154_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185154_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185154_s0.sdf