CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189001_p7 (103277)

Formula C₉H₁₀NO₂

MW 164.18

InChIKey AAKISOQUIWOBTP-DEDGKDACNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP 0.4361

PSA 38.58

MR 48.3747

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.94995

PM7_Total_Energy_ev -2008.51806

PM7_Electronic_Energy_ev -10749.53206

PM7_Dipole_Debye 12.18016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.478

PM7_LUMO_Energy_ev -5.865

PM7_COSMO_Area_square_ang 189.72

PM7_COSMO_Volue_cubic_ang 195.65

PM7_Electron_Affinity_ev 5.865

PM7_Ionization_Energy_ev 13.478

PM7_Energy_Gap_ev 7.613

PM7_Global_Hardness_ev 3.8065

PM7_Global_Softness_ev 0.2627085248916327

PM7_Chemical_Potential_ev -9.6715

PM7_Electronigativity_ev 9.6715

PM7_Back_Donation_Energy_ev -0.951625

PM7_Electrophilicity_ev 12.286603474320241

OPENEYE_Name (1~{S})-1-methyl-2,3-dihydro-1~{H}-indol-1-ium-5,6-dione

SMILES C1=C2C(=CC(=O)C1=O)[NH+](CC2)C

Canonical_SMILES C[NH+]1CCC2=CC(=O)C(=O)C=C12

InChI 1/C9H9NO2/c1-10-3-2-6-4-8(11)9(12)5-7(6)10/h4-5H,2-3H2,1H3/p+1/fC9H10NO2/h10H/q+1

InChI_3D 1S/C9H9NO2/c1-10-3-2-6-4-8(11)9(12)5-7(6)10/h4-5H,2-3H2,1H3/p+1

AuxInfo 1/1/N:9,7,8,1,2,3,4,5,6,10,11,12/F:m/rA:22cCCCCCCCCCN+OOHHHHHHHHHH/rB:;d1;d2s3;s1;s2s5;s3;s7;;s4s8s9;d5;d6;s1;s2;s7;s7;s8;s8;s9;s9;s9;s10;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;1.9821,2.9156,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8675,1.5032,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;1.5253,2.7123,0;2.4388,3.119,0;1.7787,3.3724,0;3.1268,1.5669,0;

Duplicates ChEBI189001_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189001_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189001_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189001_p7.sdf

Formula	C₉H₁₀NO₂
MW	164.18
InChIKey	AAKISOQUIWOBTP-DEDGKDACNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	0.4361
PSA	38.58
MR	48.3747
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.94995
PM7_Total_Energy_ev	-2008.51806
PM7_Electronic_Energy_ev	-10749.53206
PM7_Dipole_Debye	12.18016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.478
PM7_LUMO_Energy_ev	-5.865
PM7_COSMO_Area_square_ang	189.72
PM7_COSMO_Volue_cubic_ang	195.65
PM7_Electron_Affinity_ev	5.865
PM7_Ionization_Energy_ev	13.478
PM7_Energy_Gap_ev	7.613
PM7_Global_Hardness_ev	3.8065
PM7_Global_Softness_ev	0.2627085248916327
PM7_Chemical_Potential_ev	-9.6715
PM7_Electronigativity_ev	9.6715
PM7_Back_Donation_Energy_ev	-0.951625
PM7_Electrophilicity_ev	12.286603474320241
OPENEYE_Name	(1~{S})-1-methyl-2,3-dihydro-1~{H}-indol-1-ium-5,6-dione
SMILES	C1=C2C(=CC(=O)C1=O)[NH+](CC2)C
Canonical_SMILES	C[NH+]1CCC2=CC(=O)C(=O)C=C12
InChI	1/C9H9NO2/c1-10-3-2-6-4-8(11)9(12)5-7(6)10/h4-5H,2-3H2,1H3/p+1/fC9H10NO2/h10H/q+1
InChI_3D	1S/C9H9NO2/c1-10-3-2-6-4-8(11)9(12)5-7(6)10/h4-5H,2-3H2,1H3/p+1
AuxInfo	1/1/N:9,7,8,1,2,3,4,5,6,10,11,12/F:m/rA:22cCCCCCCCCCN+OOHHHHHHHHHH/rB:;d1;d2s3;s1;s2s5;s3;s7;;s4s8s9;d5;d6;s1;s2;s7;s7;s8;s8;s9;s9;s9;s10;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;1.9821,2.9156,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8675,1.5032,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;1.5253,2.7123,0;2.4388,3.119,0;1.7787,3.3724,0;3.1268,1.5669,0;
Duplicates	ChEBI189001_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189001_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189001_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189001_p7.sdf