CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102770 (2890)

Formula C₁₉H₁₈N₂O

MW 290.36

InChIKey GPIVAXYAJQADBC-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 3.9825

PSA 32.34

MR 96.7807

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.59342

PM7_Total_Energy_ev -3243.68761

PM7_Electronic_Energy_ev -23841.98045

PM7_Dipole_Debye 5.96223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.986

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 319.08

PM7_COSMO_Volue_cubic_ang 357.26

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 7.986

PM7_Energy_Gap_ev 7.425

PM7_Global_Hardness_ev 3.7125

PM7_Global_Softness_ev 0.26936026936026936

PM7_Chemical_Potential_ev -4.2735

PM7_Electronigativity_ev 4.2735

PM7_Back_Donation_Energy_ev -0.928125

PM7_Electrophilicity_ev 2.4596366666666665

OPENEYE_Name (3~{E})-3-[(4-pyrrolidin-1-ylphenyl)methylene]indolin-2-one

SMILES c1ccc2c(c1)C(=Cc3ccc(cc3)N4CCCC4)C(=O)N2

Canonical_SMILES O=C1Nc2c(/C/1=Cc1ccc(cc1)N1CCCC1)cccc2

InChI 1/C19H18N2O/c22-19-17(16-5-1-2-6-18(16)20-19)13-14-7-9-15(10-8-14)21-11-3-4-12-21/h1-2,5-10,13H,3-4,11-12H2,(H,20,22)/f/h20H

InChI_3D 1S/C19H18N2O/c22-19-17(16-5-1-2-6-18(16)20-19)13-14-7-9-15(10-8-14)21-11-3-4-12-21/h1-2,5-10,13H,3-4,11-12H2,(H,20,22)/b17-13+

AuxInfo 1/1/N:1,2,16,17,3,6,4,5,7,8,18,19,15,10,11,9,13,12,14,20,21,22/E:(3,4)(7,8)(9,10)(11,12)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s7d8;d6s9;s9;s13;s10w13;;s16;s16;s17;s12s14;s11s18s19;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;0,1.0058,0;.868,-.4978,0;5.0207,-2.5795,0;5.3815,-.8824,0;.868,1.5138,0;6.004,-2.7885,0;6.3648,-1.0915,0;1.736,-.0012,0;4.7145,-1.6275,0;6.681,-2.0456,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;9.2719,-2.082,0;9.0651,-3.0619,0;8.4038,-1.5856,0;8.0694,-3.1705,0;2.6938,1.3169,0;7.6591,-2.2535,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.6856,-2.9506,0;5.2264,-.4071,0;.868,2.0138,0;6.157,-3.2645,0;6.6982,-.7189,0;2.6682,-1.6351,0;9.7477,-2.2354,0;9.4737,-1.6246,0;9.0666,-3.5619,0;9.5625,-3.1131,0;8.6969,-1.1805,0;8.0323,-1.2511,0;7.5943,-3.3262,0;8.1749,-3.6593,0;2.8483,1.7924,0;

Duplicates CHEMBL102770;CHEMBL314217

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102770.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102770.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102770.sdf

Formula	C₁₉H₁₈N₂O
MW	290.36
InChIKey	GPIVAXYAJQADBC-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	3.9825
PSA	32.34
MR	96.7807
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.59342
PM7_Total_Energy_ev	-3243.68761
PM7_Electronic_Energy_ev	-23841.98045
PM7_Dipole_Debye	5.96223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.986
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	319.08
PM7_COSMO_Volue_cubic_ang	357.26
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	7.986
PM7_Energy_Gap_ev	7.425
PM7_Global_Hardness_ev	3.7125
PM7_Global_Softness_ev	0.26936026936026936
PM7_Chemical_Potential_ev	-4.2735
PM7_Electronigativity_ev	4.2735
PM7_Back_Donation_Energy_ev	-0.928125
PM7_Electrophilicity_ev	2.4596366666666665
OPENEYE_Name	(3~{E})-3-[(4-pyrrolidin-1-ylphenyl)methylene]indolin-2-one
SMILES	c1ccc2c(c1)C(=Cc3ccc(cc3)N4CCCC4)C(=O)N2
Canonical_SMILES	O=C1Nc2c(/C/1=Cc1ccc(cc1)N1CCCC1)cccc2
InChI	1/C19H18N2O/c22-19-17(16-5-1-2-6-18(16)20-19)13-14-7-9-15(10-8-14)21-11-3-4-12-21/h1-2,5-10,13H,3-4,11-12H2,(H,20,22)/f/h20H
InChI_3D	1S/C19H18N2O/c22-19-17(16-5-1-2-6-18(16)20-19)13-14-7-9-15(10-8-14)21-11-3-4-12-21/h1-2,5-10,13H,3-4,11-12H2,(H,20,22)/b17-13+
AuxInfo	1/1/N:1,2,16,17,3,6,4,5,7,8,18,19,15,10,11,9,13,12,14,20,21,22/E:(3,4)(7,8)(9,10)(11,12)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s7d8;d6s9;s9;s13;s10w13;;s16;s16;s17;s12s14;s11s18s19;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;0,1.0058,0;.868,-.4978,0;5.0207,-2.5795,0;5.3815,-.8824,0;.868,1.5138,0;6.004,-2.7885,0;6.3648,-1.0915,0;1.736,-.0012,0;4.7145,-1.6275,0;6.681,-2.0456,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;9.2719,-2.082,0;9.0651,-3.0619,0;8.4038,-1.5856,0;8.0694,-3.1705,0;2.6938,1.3169,0;7.6591,-2.2535,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.6856,-2.9506,0;5.2264,-.4071,0;.868,2.0138,0;6.157,-3.2645,0;6.6982,-.7189,0;2.6682,-1.6351,0;9.7477,-2.2354,0;9.4737,-1.6246,0;9.0666,-3.5619,0;9.5625,-3.1131,0;8.6969,-1.1805,0;8.0323,-1.2511,0;7.5943,-3.3262,0;8.1749,-3.6593,0;2.8483,1.7924,0;
Duplicates	CHEMBL102770;CHEMBL314217
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102770.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102770.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102770.sdf