CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15772_p7_t0 (5162)

Formula C₉H₇NO₄

MW 193.16

InChIKey VJNCICVKUHKIIV-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.05

logP -0.062

PSA 88.05

MR 50.0522

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.6334

PM7_Total_Energy_ev -2564.67627

PM7_Electronic_Energy_ev -13319.98857

PM7_Dipole_Debye 7.57478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.753

PM7_LUMO_Energy_ev -3.092

PM7_COSMO_Area_square_ang 200.05

PM7_COSMO_Volue_cubic_ang 205.89

PM7_Electron_Affinity_ev 3.092

PM7_Ionization_Energy_ev 9.753

PM7_Energy_Gap_ev 6.661

PM7_Global_Hardness_ev 3.3305

PM7_Global_Softness_ev 0.3002552169343942

PM7_Chemical_Potential_ev -6.4225

PM7_Electronigativity_ev 6.4225

PM7_Back_Donation_Energy_ev -0.832625

PM7_Electrophilicity_ev 6.192539596156733

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

SMILES C1=C2C(=CC(=O)C1=O)[NH2+]C(C2)C(=O)[O-]

Canonical_SMILES O=C1C=C2[NH2+][C@@H](CC2=CC1=O)C(=O)O

InChI 1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/f/h10H

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

AuxInfo 1/1/N:8,1,2,3,4,9,5,6,7,10,11,12,13,14/E:(13,14)/F:m/E:m/rA:21cCCCCCCCCCN+OOOO-HHHHHHH/rB:;d1;d2s3;s1;s2s5;;s3;s7s8;s4s9;d5;d6;d7;s7;s1;s2;s8;s8;s9;s10;s10;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;4.5862,1.6734,0;2.6938,-.3125,0;3.2858,.5023,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8675,1.5032,0;5.5373,1.3644,0;4.3782,2.6515,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;2.4904,1.7737,0;3.1268,1.5669,0;

Duplicates ChEBI15772_p7_t0;ChEBI49108_s0_p7_t0;ChEBI49109_p7_t0;ChEBI57509_p7_t0;ChEBI58782_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15772_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15772_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15772_p7_t0.sdf

Formula	C₉H₇NO₄
MW	193.16
InChIKey	VJNCICVKUHKIIV-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.05
logP	-0.062
PSA	88.05
MR	50.0522
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.6334
PM7_Total_Energy_ev	-2564.67627
PM7_Electronic_Energy_ev	-13319.98857
PM7_Dipole_Debye	7.57478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.753
PM7_LUMO_Energy_ev	-3.092
PM7_COSMO_Area_square_ang	200.05
PM7_COSMO_Volue_cubic_ang	205.89
PM7_Electron_Affinity_ev	3.092
PM7_Ionization_Energy_ev	9.753
PM7_Energy_Gap_ev	6.661
PM7_Global_Hardness_ev	3.3305
PM7_Global_Softness_ev	0.3002552169343942
PM7_Chemical_Potential_ev	-6.4225
PM7_Electronigativity_ev	6.4225
PM7_Back_Donation_Energy_ev	-0.832625
PM7_Electrophilicity_ev	6.192539596156733
OPENEYE_Name	(2~{S})-5,6-dioxo-2,3-dihydro-1~{H}-indol-1-ium-2-carboxylate
SMILES	C1=C2C(=CC(=O)C1=O)[NH2+]C(C2)C(=O)[O-]
Canonical_SMILES	O=C1C=C2[NH2+][C@@H](CC2=CC1=O)C(=O)O
InChI	1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/f/h10H
InChI_3D	1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/p+1/t6-/m0/s1
AuxInfo	1/1/N:8,1,2,3,4,9,5,6,7,10,11,12,13,14/E:(13,14)/F:m/E:m/rA:21cCCCCCCCCCN+OOOO-HHHHHHH/rB:;d1;d2s3;s1;s2s5;;s3;s7s8;s4s9;d5;d6;d7;s7;s1;s2;s8;s8;s9;s10;s10;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;4.5862,1.6734,0;2.6938,-.3125,0;3.2858,.5023,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8675,1.5032,0;5.5373,1.3644,0;4.3782,2.6515,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;2.4904,1.7737,0;3.1268,1.5669,0;
Duplicates	ChEBI15772_p7_t0;ChEBI49108_s0_p7_t0;ChEBI49109_p7_t0;ChEBI57509_p7_t0;ChEBI58782_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15772_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15772_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15772_p7_t0.sdf