CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15772_p0_t1 (5161)

Formula C₉H₆NO₄

MW 192.15

InChIKey QIPLCSYNRWBKPG-RHCRKCJFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.57

logP -0.8118

PSA 83.8

MR 49.8578

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.74982

PM7_Total_Energy_ev -2554.52679

PM7_Electronic_Energy_ev -13120.6742

PM7_Dipole_Debye 10.29326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.234

PM7_LUMO_Energy_ev 1.558

PM7_COSMO_Area_square_ang 197.44

PM7_COSMO_Volue_cubic_ang 206.78

PM7_Electron_Affinity_ev -1.558

PM7_Ionization_Energy_ev 5.234

PM7_Energy_Gap_ev 6.792

PM7_Global_Hardness_ev 3.396

PM7_Global_Softness_ev 0.2944640753828033

PM7_Chemical_Potential_ev -1.838

PM7_Electronigativity_ev 1.838

PM7_Back_Donation_Energy_ev -0.849

PM7_Electrophilicity_ev 0.49738574793875145

OPENEYE_Name (2~{S})-5,6-dioxo-3,7-dihydro-2~{H}-indole-2-carboxylate

SMILES C1=C2C(=NC(C2)C(=O)[O-])CC(=O)C1=O

Canonical_SMILES OC(=O)[C@H]1N=C2C(=CC(=O)C(=O)C2)C1

InChI 1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2,6H,1,3H2,(H,13,14)/p-1/fC9H6NO4/q-1

InChI_3D 1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2,6H,1,3H2,(H,13,14)/t6-/m0/s1

AuxInfo 1/1/N:7,1,8,2,4,9,3,5,6,10,12,13,11,14/E:(13,14)/F:m/E:m/rA:20cCCCCCCCCCNO-OOOHHHHHH/rB:d1;s1;s2;s3;;s2;s4s5;s6s7;d4s9;s6;d3;d5;d6;s1;s7;s7;s8;s8;s9;/rC:.868,-.4978,0;1.736,-.0012,0;;1.736,1.0058,0;0,1.0058,0;4.0289,1.1715,0;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;2.6938,1.3169,0;3.8209,2.1496,0;-.8653,-.5013,0;-.8675,1.5032,0;4.98,.8626,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;.5459,1.8962,0;1.1901,1.8962,0;3.6574,.1677,0;

Duplicates ChEBI15772_p0_t1;ChEBI15772_p7_t1;ChEBI49108_s0_p0_t1;ChEBI49108_s0_p7_t1;ChEBI49109_p0_t1;ChEBI49109_p7_t1;ChEBI57509_p0_t1;ChEBI57509_p7_t1;ChEBI58782_p0_t1;ChEBI58782_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15772_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15772_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15772_p0_t1.sdf

Formula	C₉H₆NO₄
MW	192.15
InChIKey	QIPLCSYNRWBKPG-RHCRKCJFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.57
logP	-0.8118
PSA	83.8
MR	49.8578
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.74982
PM7_Total_Energy_ev	-2554.52679
PM7_Electronic_Energy_ev	-13120.6742
PM7_Dipole_Debye	10.29326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.234
PM7_LUMO_Energy_ev	1.558
PM7_COSMO_Area_square_ang	197.44
PM7_COSMO_Volue_cubic_ang	206.78
PM7_Electron_Affinity_ev	-1.558
PM7_Ionization_Energy_ev	5.234
PM7_Energy_Gap_ev	6.792
PM7_Global_Hardness_ev	3.396
PM7_Global_Softness_ev	0.2944640753828033
PM7_Chemical_Potential_ev	-1.838
PM7_Electronigativity_ev	1.838
PM7_Back_Donation_Energy_ev	-0.849
PM7_Electrophilicity_ev	0.49738574793875145
OPENEYE_Name	(2~{S})-5,6-dioxo-3,7-dihydro-2~{H}-indole-2-carboxylate
SMILES	C1=C2C(=NC(C2)C(=O)[O-])CC(=O)C1=O
Canonical_SMILES	OC(=O)[C@H]1N=C2C(=CC(=O)C(=O)C2)C1
InChI	1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2,6H,1,3H2,(H,13,14)/p-1/fC9H6NO4/q-1
InChI_3D	1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2,6H,1,3H2,(H,13,14)/t6-/m0/s1
AuxInfo	1/1/N:7,1,8,2,4,9,3,5,6,10,12,13,11,14/E:(13,14)/F:m/E:m/rA:20cCCCCCCCCCNO-OOOHHHHHH/rB:d1;s1;s2;s3;;s2;s4s5;s6s7;d4s9;s6;d3;d5;d6;s1;s7;s7;s8;s8;s9;/rC:.868,-.4978,0;1.736,-.0012,0;;1.736,1.0058,0;0,1.0058,0;4.0289,1.1715,0;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;2.6938,1.3169,0;3.8209,2.1496,0;-.8653,-.5013,0;-.8675,1.5032,0;4.98,.8626,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;.5459,1.8962,0;1.1901,1.8962,0;3.6574,.1677,0;
Duplicates	ChEBI15772_p0_t1;ChEBI15772_p7_t1;ChEBI49108_s0_p0_t1;ChEBI49108_s0_p7_t1;ChEBI49109_p0_t1;ChEBI49109_p7_t1;ChEBI57509_p0_t1;ChEBI57509_p7_t1;ChEBI58782_p0_t1;ChEBI58782_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15772_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15772_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15772_p0_t1.sdf