CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189002_p7_t0 (103279)

Formula C₈H₈NO₂

MW 150.16

InChIKey XDEURYRPQDIBSL-WYAXFLGANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.3

logP 0.4848

PSA 50.75

MR 43.4734

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.16571

PM7_Total_Energy_ev -1858.521

PM7_Electronic_Energy_ev -9218.23078

PM7_Dipole_Debye 12.78392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.599

PM7_LUMO_Energy_ev -6.019

PM7_COSMO_Area_square_ang 173.02

PM7_COSMO_Volue_cubic_ang 172.83

PM7_Electron_Affinity_ev 6.019

PM7_Ionization_Energy_ev 13.599

PM7_Energy_Gap_ev 7.58

PM7_Global_Hardness_ev 3.79

PM7_Global_Softness_ev 0.2638522427440633

PM7_Chemical_Potential_ev -9.809

PM7_Electronigativity_ev 9.809

PM7_Back_Donation_Energy_ev -0.9475

PM7_Electrophilicity_ev 12.693467150395778

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

SMILES C1=C2C(=CC(=O)C1=O)[NH2+]CC2

Canonical_SMILES O=C1C=C2[NH2+]CCC2=CC1=O

InChI 1/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9H,1-2H2/p+1/fC8H8NO2/h9H/q+1

InChI_3D 1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9H,1-2H2/p+1

AuxInfo 1/1/N:7,8,1,2,3,4,5,6,9,10,11/F:m/rA:19nCCCCCCCCN+OOHHHHHHHH/rB:;d1;d2s3;s1;s2s5;s3;s7;s4s8;d5;d6;s1;s2;s7;s7;s8;s8;s9;s9;/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;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;2.4904,1.7737,0;3.1268,1.5669,0;

Duplicates ChEBI189002_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189002_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189002_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189002_p7_t0.sdf

Formula	C₈H₈NO₂
MW	150.16
InChIKey	XDEURYRPQDIBSL-WYAXFLGANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.3
logP	0.4848
PSA	50.75
MR	43.4734
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.16571
PM7_Total_Energy_ev	-1858.521
PM7_Electronic_Energy_ev	-9218.23078
PM7_Dipole_Debye	12.78392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.599
PM7_LUMO_Energy_ev	-6.019
PM7_COSMO_Area_square_ang	173.02
PM7_COSMO_Volue_cubic_ang	172.83
PM7_Electron_Affinity_ev	6.019
PM7_Ionization_Energy_ev	13.599
PM7_Energy_Gap_ev	7.58
PM7_Global_Hardness_ev	3.79
PM7_Global_Softness_ev	0.2638522427440633
PM7_Chemical_Potential_ev	-9.809
PM7_Electronigativity_ev	9.809
PM7_Back_Donation_Energy_ev	-0.9475
PM7_Electrophilicity_ev	12.693467150395778
OPENEYE_Name	2,3-dihydro-1~{H}-indol-1-ium-5,6-dione
SMILES	C1=C2C(=CC(=O)C1=O)[NH2+]CC2
Canonical_SMILES	O=C1C=C2[NH2+]CCC2=CC1=O
InChI	1/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9H,1-2H2/p+1/fC8H8NO2/h9H/q+1
InChI_3D	1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9H,1-2H2/p+1
AuxInfo	1/1/N:7,8,1,2,3,4,5,6,9,10,11/F:m/rA:19nCCCCCCCCN+OOHHHHHHHH/rB:;d1;d2s3;s1;s2s5;s3;s7;s4s8;d5;d6;s1;s2;s7;s7;s8;s8;s9;s9;/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;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;2.4904,1.7737,0;3.1268,1.5669,0;
Duplicates	ChEBI189002_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189002_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189002_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189002_p7_t0.sdf