CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17397_s0 (6349)

Formula C₉H₉NO

MW 147.18

InChIKey BBZCPUCZKLTAJQ-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 1.8802

PSA 29.1

MR 46.5417

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.85042

PM7_Total_Energy_ev -1708.71112

PM7_Electronic_Energy_ev -8892.51399

PM7_Dipole_Debye 2.9741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.034

PM7_LUMO_Energy_ev -0.182

PM7_COSMO_Area_square_ang 177.41

PM7_COSMO_Volue_cubic_ang 178.94

PM7_Electron_Affinity_ev 0.182

PM7_Ionization_Energy_ev 9.034

PM7_Energy_Gap_ev 8.852

PM7_Global_Hardness_ev 4.426

PM7_Global_Softness_ev 0.22593764121102575

PM7_Chemical_Potential_ev -4.608

PM7_Electronigativity_ev 4.608

PM7_Back_Donation_Energy_ev -1.1065

PM7_Electrophilicity_ev 2.398741979213737

OPENEYE_Name (3~{S})-3-methylindolin-2-one

SMILES c1ccc2c(c1)C(C(=O)N2)C

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

InChI 1/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11)/t6-/m0/s1

AuxInfo 1/1/N:9,1,2,3,4,8,5,6,7,10,11/F:m/rA:20cCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s8;s6s7;d7;s1;s2;s3;s4;s8;s9;s9;s9;s10;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;3.5598,-.8125,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.4904,-.7693,0;3.8098,-.3795,0;3.3098,-1.2455,0;3.9928,-1.0625,0;2.8483,1.7924,0;

Duplicates ChEBI17397_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17397_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17397_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17397_s0.sdf

Formula	C₉H₉NO
MW	147.18
InChIKey	BBZCPUCZKLTAJQ-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	1.8802
PSA	29.1
MR	46.5417
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.85042
PM7_Total_Energy_ev	-1708.71112
PM7_Electronic_Energy_ev	-8892.51399
PM7_Dipole_Debye	2.9741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.034
PM7_LUMO_Energy_ev	-0.182
PM7_COSMO_Area_square_ang	177.41
PM7_COSMO_Volue_cubic_ang	178.94
PM7_Electron_Affinity_ev	0.182
PM7_Ionization_Energy_ev	9.034
PM7_Energy_Gap_ev	8.852
PM7_Global_Hardness_ev	4.426
PM7_Global_Softness_ev	0.22593764121102575
PM7_Chemical_Potential_ev	-4.608
PM7_Electronigativity_ev	4.608
PM7_Back_Donation_Energy_ev	-1.1065
PM7_Electrophilicity_ev	2.398741979213737
OPENEYE_Name	(3~{S})-3-methylindolin-2-one
SMILES	c1ccc2c(c1)C(C(=O)N2)C
Canonical_SMILES	O=C1Nc2c([C@@H]1C)cccc2
InChI	1/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11)/t6-/m0/s1
AuxInfo	1/1/N:9,1,2,3,4,8,5,6,7,10,11/F:m/rA:20cCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s8;s6s7;d7;s1;s2;s3;s4;s8;s9;s9;s9;s10;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;3.5598,-.8125,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.4904,-.7693,0;3.8098,-.3795,0;3.3098,-1.2455,0;3.9928,-1.0625,0;2.8483,1.7924,0;
Duplicates	ChEBI17397_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17397_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17397_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17397_s0.sdf