CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104908 (5101)

Formula C₁₅H₁₄N₂O

MW 238.29

InChIKey RSEXIUPHAVGKPO-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 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.2622

PSA 44.89

MR 76.4214

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.08402

PM7_Total_Energy_ev -2698.56799

PM7_Electronic_Energy_ev -18180.40316

PM7_Dipole_Debye 2.78525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev -0.938

PM7_COSMO_Area_square_ang 263.88

PM7_COSMO_Volue_cubic_ang 292.96

PM7_Electron_Affinity_ev 0.938

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 7.851

PM7_Global_Hardness_ev 3.9255

PM7_Global_Softness_ev 0.25474461851993374

PM7_Chemical_Potential_ev -4.8635

PM7_Electronigativity_ev 4.8635

PM7_Back_Donation_Energy_ev -0.981375

PM7_Electrophilicity_ev 3.012817762068526

OPENEYE_Name (3~{E})-3-[(3,4-dimethyl-1~{H}-pyrrol-2-yl)methylene]indolin-2-one

SMILES c1ccc2c(c1)C(=Cc3c(c(c[nH]3)C)C)C(=O)N2

Canonical_SMILES O=C1Nc2c(/C/1=Cc1[nH]cc(c1C)C)cccc2

InChI 1/C15H14N2O/c1-9-8-16-14(10(9)2)7-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H14N2O/c1-9-8-16-14(10(9)2)7-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-7+

AuxInfo 1/1/N:14,15,1,2,3,4,13,5,7,8,6,11,9,10,12,16,17,18/F:m/rA:32nCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5;s7;d4s6;d8;s6;s11;s10w11;s7;s8;s5s10;s9s12;d12;s1;s2;s3;s4;s5;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.3257,-1.4605,0;1.736,-.0012,0;6.1189,-2.4388,0;5.1228,-2.5421,0;1.736,1.0058,0;4.7145,-1.6275,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;6.788,-3.1821,0;4.2474,-4.0574,0;5.4618,-.9561,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.7828,-1.258,0;2.6682,-1.6351,0;6.4163,-3.5166,0;7.1225,-3.5537,0;7.1596,-2.8476,0;3.8144,-3.8073,0;4.6803,-4.3075,0;3.9973,-4.4904,0;5.411,-.4587,0;2.8483,1.7924,0;

Duplicates CHEMBL104908;CHEMBL316020

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104908.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104908.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104908.sdf

Formula	C₁₅H₁₄N₂O
MW	238.29
InChIKey	RSEXIUPHAVGKPO-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	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.2622
PSA	44.89
MR	76.4214
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.08402
PM7_Total_Energy_ev	-2698.56799
PM7_Electronic_Energy_ev	-18180.40316
PM7_Dipole_Debye	2.78525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	-0.938
PM7_COSMO_Area_square_ang	263.88
PM7_COSMO_Volue_cubic_ang	292.96
PM7_Electron_Affinity_ev	0.938
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	7.851
PM7_Global_Hardness_ev	3.9255
PM7_Global_Softness_ev	0.25474461851993374
PM7_Chemical_Potential_ev	-4.8635
PM7_Electronigativity_ev	4.8635
PM7_Back_Donation_Energy_ev	-0.981375
PM7_Electrophilicity_ev	3.012817762068526
OPENEYE_Name	(3~{E})-3-[(3,4-dimethyl-1~{H}-pyrrol-2-yl)methylene]indolin-2-one
SMILES	c1ccc2c(c1)C(=Cc3c(c(c[nH]3)C)C)C(=O)N2
Canonical_SMILES	O=C1Nc2c(/C/1=Cc1[nH]cc(c1C)C)cccc2
InChI	1/C15H14N2O/c1-9-8-16-14(10(9)2)7-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H14N2O/c1-9-8-16-14(10(9)2)7-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-7+
AuxInfo	1/1/N:14,15,1,2,3,4,13,5,7,8,6,11,9,10,12,16,17,18/F:m/rA:32nCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5;s7;d4s6;d8;s6;s11;s10w11;s7;s8;s5s10;s9s12;d12;s1;s2;s3;s4;s5;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.3257,-1.4605,0;1.736,-.0012,0;6.1189,-2.4388,0;5.1228,-2.5421,0;1.736,1.0058,0;4.7145,-1.6275,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;6.788,-3.1821,0;4.2474,-4.0574,0;5.4618,-.9561,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.7828,-1.258,0;2.6682,-1.6351,0;6.4163,-3.5166,0;7.1225,-3.5537,0;7.1596,-2.8476,0;3.8144,-3.8073,0;4.6803,-4.3075,0;3.9973,-4.4904,0;5.411,-.4587,0;2.8483,1.7924,0;
Duplicates	CHEMBL104908;CHEMBL316020
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104908.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104908.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104908.sdf