CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16875 (5971)

Formula C₉H₆NO₄

MW 192.15

InChIKey YFTGOBNOJKXZJC-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 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.71

logP 1.2773

PSA 93.55

MR 49.304

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.73122

PM7_Total_Energy_ev -2555.34922

PM7_Electronic_Energy_ev -12808.63957

PM7_Dipole_Debye 13.20338

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.371

PM7_LUMO_Energy_ev 2.443

PM7_COSMO_Area_square_ang 202.54

PM7_COSMO_Volue_cubic_ang 205.39

PM7_Electron_Affinity_ev -2.443

PM7_Ionization_Energy_ev 5.371

PM7_Energy_Gap_ev 7.814

PM7_Global_Hardness_ev 3.907

PM7_Global_Softness_ev 0.2559508574353724

PM7_Chemical_Potential_ev -1.464

PM7_Electronigativity_ev 1.464

PM7_Back_Donation_Energy_ev -0.97675

PM7_Electrophilicity_ev 0.27428922446890197

OPENEYE_Name 5,6-dihydroxy-1~{H}-indole-2-carboxylate

SMILES c1c2cc([nH]c2cc(c1O)O)C(=O)[O-]

Canonical_SMILES Oc1cc2[nH]c(cc2cc1O)C(=O)O

InChI 1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(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/h1-3,10-12H,(H,13,14)

AuxInfo 1/1/N:2,1,3,4,5,8,6,7,9,10,13,14,11,12/E:(13,14)/F:m/E:m/rA:20nCCCCCCCCCNO-OOOHHHHHH/rB:;;d1s2;d3s4;s1;s3d6;d2;s8;s5s8;s9;d9;s6;s7;s1;s2;s3;s10;s13;s14;/rC:.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;2.6938,1.3169,0;4.7857,1.3684,0;4.7859,-.3636,0;-.8653,-.5013,0;-.8675,1.5032,0;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;2.8483,1.7924,0;-.8646,-1.0013,0;-1.2998,1.252,0;

Duplicates ChEBI16875

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16875.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16875.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16875.sdf

Formula	C₉H₆NO₄
MW	192.15
InChIKey	YFTGOBNOJKXZJC-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	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.71
logP	1.2773
PSA	93.55
MR	49.304
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.73122
PM7_Total_Energy_ev	-2555.34922
PM7_Electronic_Energy_ev	-12808.63957
PM7_Dipole_Debye	13.20338
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.371
PM7_LUMO_Energy_ev	2.443
PM7_COSMO_Area_square_ang	202.54
PM7_COSMO_Volue_cubic_ang	205.39
PM7_Electron_Affinity_ev	-2.443
PM7_Ionization_Energy_ev	5.371
PM7_Energy_Gap_ev	7.814
PM7_Global_Hardness_ev	3.907
PM7_Global_Softness_ev	0.2559508574353724
PM7_Chemical_Potential_ev	-1.464
PM7_Electronigativity_ev	1.464
PM7_Back_Donation_Energy_ev	-0.97675
PM7_Electrophilicity_ev	0.27428922446890197
OPENEYE_Name	5,6-dihydroxy-1~{H}-indole-2-carboxylate
SMILES	c1c2cc([nH]c2cc(c1O)O)C(=O)[O-]
Canonical_SMILES	Oc1cc2[nH]c(cc2cc1O)C(=O)O
InChI	1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(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/h1-3,10-12H,(H,13,14)
AuxInfo	1/1/N:2,1,3,4,5,8,6,7,9,10,13,14,11,12/E:(13,14)/F:m/E:m/rA:20nCCCCCCCCCNO-OOOHHHHHH/rB:;;d1s2;d3s4;s1;s3d6;d2;s8;s5s8;s9;d9;s6;s7;s1;s2;s3;s10;s13;s14;/rC:.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;2.6938,1.3169,0;4.7857,1.3684,0;4.7859,-.3636,0;-.8653,-.5013,0;-.8675,1.5032,0;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;2.8483,1.7924,0;-.8646,-1.0013,0;-1.2998,1.252,0;
Duplicates	ChEBI16875
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16875.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16875.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16875.sdf