CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2825_t0 (857)

Formula C₁₇H₁₁NO₇

MW 341.28

InChIKey BBFQZRXNYIEMAW-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 3.7513

PSA 114.65

MR 88.2098

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.44133

PM7_Total_Energy_ev -4485.08516

PM7_Electronic_Energy_ev -32273.44075

PM7_Dipole_Debye 7.85424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -1.726

PM7_COSMO_Area_square_ang 310.33

PM7_COSMO_Volue_cubic_ang 349.97

PM7_Electron_Affinity_ev 1.726

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 7.114

PM7_Global_Hardness_ev 3.557

PM7_Global_Softness_ev 0.281135788585887

PM7_Chemical_Potential_ev -5.283

PM7_Electronigativity_ev 5.283

PM7_Back_Donation_Energy_ev -0.88925

PM7_Electrophilicity_ev 3.923262440258645

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

SMILES c1cc2c(cc(c3c2c4c(cc3C(=O)O)OCO4)[N+](=O)[O-])c(c1)OC

Canonical_SMILES COc1cccc2c1cc([N](=O)O)c1c2c2OCOc2cc1C(=O)O

InChI 1/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H12NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)(H,21,22)

AuxInfo 1/1/N:17,1,2,3,4,5,16,6,7,10,11,14,12,9,8,13,15,18,20,24,19,21,25,22,23/E:(19,20)(21,22)/F:17,1,2,3,4,5,16,6,7,10,11,14,12,9,8,13,15,18,24,20,19,21,25,22,23/E:(21,22)/CRV:18.5/rA:36nCCCCCCCCCCCCCCCCCN+O-OOOOOOHHHHHHHHHHH/rB:d1;s1;;;s2;d4s6;d6;s8;d5s9;s4d9;s5;s8d12;d3s7;s10;;;s11;s18;d15;d18;s12s16;s13s16;s15;s14s17;s1;s2;s3;s4;s5;s16;s16;s17;s17;s17;s24;/rC:;-.5,-.866,0;1,0,0;1.5,-2.5981,0;-1.5,-4.3301,0;0,-1.7321,0;1,-1.7321,0;-.5,-2.5981,0;0,-3.4641,0;-.5,-4.3301,0;1,-3.4641,0;-2,-3.4641,0;-1.5,-2.5981,0;1.5,-.866,0;.375,-5.8457,0;-3.0827,-2.2617,0;3,-1.7321,0;1.5,-4.3301,0;2.5,-4.3301,0;1.375,-5.8457,0;1,-5.1962,0;-2.9781,-3.2562,0;-2.1691,-1.8549,0;-.125,-6.7117,0;2.5,-.866,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;2,-2.5981,0;-1.75,-4.7631,0;-3.5717,-2.3656,0;-3.2372,-1.7861,0;2.567,-1.9821,0;3.433,-1.4821,0;3.25,-2.1651,0;.125,-7.1447,0;

Duplicates ChEBI2825_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2825_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2825_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2825_t0.sdf

Formula	C₁₇H₁₁NO₇
MW	341.28
InChIKey	BBFQZRXNYIEMAW-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	3.7513
PSA	114.65
MR	88.2098
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.44133
PM7_Total_Energy_ev	-4485.08516
PM7_Electronic_Energy_ev	-32273.44075
PM7_Dipole_Debye	7.85424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-1.726
PM7_COSMO_Area_square_ang	310.33
PM7_COSMO_Volue_cubic_ang	349.97
PM7_Electron_Affinity_ev	1.726
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	7.114
PM7_Global_Hardness_ev	3.557
PM7_Global_Softness_ev	0.281135788585887
PM7_Chemical_Potential_ev	-5.283
PM7_Electronigativity_ev	5.283
PM7_Back_Donation_Energy_ev	-0.88925
PM7_Electrophilicity_ev	3.923262440258645
OPENEYE_Name	8-methoxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid
SMILES	c1cc2c(cc(c3c2c4c(cc3C(=O)O)OCO4)[N+](=O)[O-])c(c1)OC
Canonical_SMILES	COc1cccc2c1cc([N](=O)O)c1c2c2OCOc2cc1C(=O)O
InChI	1/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H12NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)(H,21,22)
AuxInfo	1/1/N:17,1,2,3,4,5,16,6,7,10,11,14,12,9,8,13,15,18,20,24,19,21,25,22,23/E:(19,20)(21,22)/F:17,1,2,3,4,5,16,6,7,10,11,14,12,9,8,13,15,18,24,20,19,21,25,22,23/E:(21,22)/CRV:18.5/rA:36nCCCCCCCCCCCCCCCCCN+O-OOOOOOHHHHHHHHHHH/rB:d1;s1;;;s2;d4s6;d6;s8;d5s9;s4d9;s5;s8d12;d3s7;s10;;;s11;s18;d15;d18;s12s16;s13s16;s15;s14s17;s1;s2;s3;s4;s5;s16;s16;s17;s17;s17;s24;/rC:;-.5,-.866,0;1,0,0;1.5,-2.5981,0;-1.5,-4.3301,0;0,-1.7321,0;1,-1.7321,0;-.5,-2.5981,0;0,-3.4641,0;-.5,-4.3301,0;1,-3.4641,0;-2,-3.4641,0;-1.5,-2.5981,0;1.5,-.866,0;.375,-5.8457,0;-3.0827,-2.2617,0;3,-1.7321,0;1.5,-4.3301,0;2.5,-4.3301,0;1.375,-5.8457,0;1,-5.1962,0;-2.9781,-3.2562,0;-2.1691,-1.8549,0;-.125,-6.7117,0;2.5,-.866,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;2,-2.5981,0;-1.75,-4.7631,0;-3.5717,-2.3656,0;-3.2372,-1.7861,0;2.567,-1.9821,0;3.433,-1.4821,0;3.25,-2.1651,0;.125,-7.1447,0;
Duplicates	ChEBI2825_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2825_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2825_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2825_t0.sdf