CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34099_s0_t0 (10667)

Formula C₁₀H₉NO₄

MW 207.19

InChIKey VNMNNCGXMBPWIX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP 1.4305

PSA 90.12

MR 53.7571

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.40089

PM7_Total_Energy_ev -2713.50115

PM7_Electronic_Energy_ev -15282.36805

PM7_Dipole_Debye 4.11927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.021

PM7_LUMO_Energy_ev -1.31

PM7_COSMO_Area_square_ang 215.07

PM7_COSMO_Volue_cubic_ang 229.07

PM7_Electron_Affinity_ev 1.31

PM7_Ionization_Energy_ev 10.021

PM7_Energy_Gap_ev 8.711

PM7_Global_Hardness_ev 4.3555

PM7_Global_Softness_ev 0.22959476523935254

PM7_Chemical_Potential_ev -5.6655

PM7_Electronigativity_ev 5.6655

PM7_Back_Donation_Energy_ev -1.088875

PM7_Electrophilicity_ev 3.6847537883136265

OPENEYE_Name (1~{S},2~{S})-5-nitro-1,2-dihydronaphthalene-1,2-diol

SMILES c1cc2c(c(c1)[N+](=O)[O-])C=CC(C2O)O

Canonical_SMILES O[C@H]1C=Cc2c([C@@H]1O)cccc2[N](=O)O

InChI 1/C10H9NO4/c12-9-5-4-6-7(10(9)13)2-1-3-8(6)11(14)15/h1-5,9-10,12-13H

InChI_3D 1S/C10H10NO4/c12-9-5-4-6-7(10(9)13)2-1-3-8(6)11(14)15/h1-5,9-10,12-13H,(H,14,15)/t9-,10-/m0/s1

AuxInfo 1/0/N:1,2,3,7,8,4,5,6,10,9,11,15,14,12,13/E:(14,15)/CRV:11.5/rA:24cCCCCCCCCCCN+O-OOOHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;d7;s5;s8s9;s6;s11;d11;s9;s10;s1;s2;s3;s7;s8;s9;s10;s14;s15;/rC:0,1.0057,0;.8679,1.5135,0;;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;.8676,-1.4978,0;1.7334,-1.9981,0;.0014,-1.9975,0;1.9555,2.276,0;4.0722,2.6523,0;-.4337,1.2544,0;.8679,2.0135,0;-.4327,-.2506,0;2.6037,-.9989,0;3.9078,-.2479,0;2.922,1.8959,0;3.966,.9214,0;2.1247,2.7465,0;4.5646,2.7391,0;

Duplicates ChEBI34099_s0_t0;ChEBI34099_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34099_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34099_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34099_s0_t0.sdf

Formula	C₁₀H₉NO₄
MW	207.19
InChIKey	VNMNNCGXMBPWIX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	1.4305
PSA	90.12
MR	53.7571
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.40089
PM7_Total_Energy_ev	-2713.50115
PM7_Electronic_Energy_ev	-15282.36805
PM7_Dipole_Debye	4.11927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.021
PM7_LUMO_Energy_ev	-1.31
PM7_COSMO_Area_square_ang	215.07
PM7_COSMO_Volue_cubic_ang	229.07
PM7_Electron_Affinity_ev	1.31
PM7_Ionization_Energy_ev	10.021
PM7_Energy_Gap_ev	8.711
PM7_Global_Hardness_ev	4.3555
PM7_Global_Softness_ev	0.22959476523935254
PM7_Chemical_Potential_ev	-5.6655
PM7_Electronigativity_ev	5.6655
PM7_Back_Donation_Energy_ev	-1.088875
PM7_Electrophilicity_ev	3.6847537883136265
OPENEYE_Name	(1~{S},2~{S})-5-nitro-1,2-dihydronaphthalene-1,2-diol
SMILES	c1cc2c(c(c1)[N+](=O)[O-])C=CC(C2O)O
Canonical_SMILES	O[C@H]1C=Cc2c([C@@H]1O)cccc2[N](=O)O
InChI	1/C10H9NO4/c12-9-5-4-6-7(10(9)13)2-1-3-8(6)11(14)15/h1-5,9-10,12-13H
InChI_3D	1S/C10H10NO4/c12-9-5-4-6-7(10(9)13)2-1-3-8(6)11(14)15/h1-5,9-10,12-13H,(H,14,15)/t9-,10-/m0/s1
AuxInfo	1/0/N:1,2,3,7,8,4,5,6,10,9,11,15,14,12,13/E:(14,15)/CRV:11.5/rA:24cCCCCCCCCCCN+O-OOOHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;d7;s5;s8s9;s6;s11;d11;s9;s10;s1;s2;s3;s7;s8;s9;s10;s14;s15;/rC:0,1.0057,0;.8679,1.5135,0;;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;.8676,-1.4978,0;1.7334,-1.9981,0;.0014,-1.9975,0;1.9555,2.276,0;4.0722,2.6523,0;-.4337,1.2544,0;.8679,2.0135,0;-.4327,-.2506,0;2.6037,-.9989,0;3.9078,-.2479,0;2.922,1.8959,0;3.966,.9214,0;2.1247,2.7465,0;4.5646,2.7391,0;
Duplicates	ChEBI34099_s0_t0;ChEBI34099_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34099_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34099_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34099_s0_t0.sdf