CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194152_t0 (107464)

Formula C₁₇H₁₁NO₈

MW 357.28

InChIKey PADIFGYTAXNCRK-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 3.4569

PSA 134.88

MR 90.2328

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.24396

PM7_Total_Energy_ev -4780.60089

PM7_Electronic_Energy_ev -34696.81672

PM7_Dipole_Debye 7.59617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev -1.677

PM7_COSMO_Area_square_ang 320.18

PM7_COSMO_Volue_cubic_ang 360.84

PM7_Electron_Affinity_ev 1.677

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 7.15

PM7_Global_Hardness_ev 3.575

PM7_Global_Softness_ev 0.27972027972027974

PM7_Chemical_Potential_ev -5.252

PM7_Electronigativity_ev 5.252

PM7_Back_Donation_Energy_ev -0.89375

PM7_Electrophilicity_ev 3.857832727272727

OPENEYE_Name 10-hydroxy-8-methoxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid

SMILES c1c2c(cc(cc2OC)O)c3c(c1[N+](=O)[O-])c(cc4c3OCO4)C(=O)O

Canonical_SMILES COc1cc(O)cc2c1cc([N](=O)O)c1c2c2OCOc2cc1C(=O)O

InChI 1/C17H11NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C17H12NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21)(H,22,23)

AuxInfo 1/1/N:17,2,4,1,3,16,13,5,6,9,10,14,11,8,7,12,15,18,24,20,25,19,21,26,22,23/E:(20,21)(22,23)/F:17,2,4,1,3,16,13,5,6,9,10,14,11,8,7,12,15,18,24,25,20,19,21,26,22,23/E:(22,23)/CRV:18.5/rA:37nCCCCCCCCCCCCCCCCCN+O-OOOOOOOHHHHHHHHHHH/rB:;;;d1;s2s5;d6;s7;d3s8;s1d8;s3;s7d11;d2s4;d4s5;s9;;;s10;s18;d15;d18;s11s16;s12s16;s13;s15;s14s17;s1;s2;s3;s4;s16;s16;s17;s17;s17;s24;s25;/rC:;-.5,-2.5981,0;3,-1.7321,0;-2,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1.5,-.866,0;2.5,-.866,0;1,0,0;2.5,-2.5981,0;1.5,-2.5981,0;-1.5,-2.5981,0;-1.5,-.866,0;3.375,.6495,0;2,-4.1369,0;-1.875,1.5155,0;1.5,.866,0;1,1.7321,0;2.875,1.5155,0;2.5,.866,0;2.809,-3.5491,0;1.191,-3.5491,0;-2,-3.4641,0;4.375,.6495,0;-2.375,.6495,0;-.25,.433,0;-.25,-3.0311,0;3.5,-1.7321,0;-2.5,-1.7321,0;2.3346,-4.5085,0;1.6654,-4.5085,0;-1.442,1.2655,0;-2.308,1.7655,0;-1.625,1.9486,0;-1.75,-3.8971,0;4.625,1.0825,0;

Duplicates ChEBI194152_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194152_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194152_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194152_t0.sdf

Formula	C₁₇H₁₁NO₈
MW	357.28
InChIKey	PADIFGYTAXNCRK-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	3.4569
PSA	134.88
MR	90.2328
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.24396
PM7_Total_Energy_ev	-4780.60089
PM7_Electronic_Energy_ev	-34696.81672
PM7_Dipole_Debye	7.59617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	-1.677
PM7_COSMO_Area_square_ang	320.18
PM7_COSMO_Volue_cubic_ang	360.84
PM7_Electron_Affinity_ev	1.677
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	7.15
PM7_Global_Hardness_ev	3.575
PM7_Global_Softness_ev	0.27972027972027974
PM7_Chemical_Potential_ev	-5.252
PM7_Electronigativity_ev	5.252
PM7_Back_Donation_Energy_ev	-0.89375
PM7_Electrophilicity_ev	3.857832727272727
OPENEYE_Name	10-hydroxy-8-methoxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid
SMILES	c1c2c(cc(cc2OC)O)c3c(c1[N+](=O)[O-])c(cc4c3OCO4)C(=O)O
Canonical_SMILES	COc1cc(O)cc2c1cc([N](=O)O)c1c2c2OCOc2cc1C(=O)O
InChI	1/C17H11NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C17H12NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21)(H,22,23)
AuxInfo	1/1/N:17,2,4,1,3,16,13,5,6,9,10,14,11,8,7,12,15,18,24,20,25,19,21,26,22,23/E:(20,21)(22,23)/F:17,2,4,1,3,16,13,5,6,9,10,14,11,8,7,12,15,18,24,25,20,19,21,26,22,23/E:(22,23)/CRV:18.5/rA:37nCCCCCCCCCCCCCCCCCN+O-OOOOOOOHHHHHHHHHHH/rB:;;;d1;s2s5;d6;s7;d3s8;s1d8;s3;s7d11;d2s4;d4s5;s9;;;s10;s18;d15;d18;s11s16;s12s16;s13;s15;s14s17;s1;s2;s3;s4;s16;s16;s17;s17;s17;s24;s25;/rC:;-.5,-2.5981,0;3,-1.7321,0;-2,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1.5,-.866,0;2.5,-.866,0;1,0,0;2.5,-2.5981,0;1.5,-2.5981,0;-1.5,-2.5981,0;-1.5,-.866,0;3.375,.6495,0;2,-4.1369,0;-1.875,1.5155,0;1.5,.866,0;1,1.7321,0;2.875,1.5155,0;2.5,.866,0;2.809,-3.5491,0;1.191,-3.5491,0;-2,-3.4641,0;4.375,.6495,0;-2.375,.6495,0;-.25,.433,0;-.25,-3.0311,0;3.5,-1.7321,0;-2.5,-1.7321,0;2.3346,-4.5085,0;1.6654,-4.5085,0;-1.442,1.2655,0;-2.308,1.7655,0;-1.625,1.9486,0;-1.75,-3.8971,0;4.625,1.0825,0;
Duplicates	ChEBI194152_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194152_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194152_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194152_t0.sdf