CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100381_t0 (403)

Formula C₁₂H₁₃NO₇

MW 283.24

InChIKey BNSJWPHRSMXGSW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 2.478

PSA 111.49

MR 67.1695

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.54005

PM7_Total_Energy_ev -3899.51164

PM7_Electronic_Energy_ev -22607.12836

PM7_Dipole_Debye 5.85547

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.781

PM7_LUMO_Energy_ev -1.633

PM7_COSMO_Area_square_ang 307.75

PM7_COSMO_Volue_cubic_ang 315.17

PM7_Electron_Affinity_ev 1.633

PM7_Ionization_Energy_ev 10.781

PM7_Energy_Gap_ev 9.148

PM7_Global_Hardness_ev 4.574

PM7_Global_Softness_ev 0.2186270222999563

PM7_Chemical_Potential_ev -6.207

PM7_Electronigativity_ev 6.207

PM7_Back_Donation_Energy_ev -1.1435

PM7_Electrophilicity_ev 4.211505137735024

OPENEYE_Name methyl 4-(4-nitrophenoxy)carbonyloxybutanoate

SMILES c1cc(ccc1[N+](=O)[O-])OC(=O)OCCCC(=O)OC

Canonical_SMILES COC(=O)CCCOC(=O)Oc1ccc(cc1)[N](=O)O

InChI 1/C12H13NO7/c1-18-11(14)3-2-8-19-12(15)20-10-6-4-9(5-7-10)13(16)17/h4-7H,2-3,8H2,1H3

InChI_3D 1S/C12H14NO7/c1-18-11(14)3-2-8-19-12(15)20-10-6-4-9(5-7-10)13(16)17/h4-7H,2-3,8H2,1H3,(H,16,17)

AuxInfo 1/0/N:9,11,10,1,2,3,4,12,5,6,7,8,13,15,16,14,17,19,20,18/E:(4,5)(6,7)(16,17)/CRV:13.5/rA:33nCCCCCCCCCCCCN+O-OOOOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s10;s11;s5;s13;d7;d8;d13;s6s8;s7s9;s8s12;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;5.1962,5.0104,0;.866,3.5104,0;6.0622,3.5104,0;4.3301,4.5104,0;3.4641,4.0104,0;2.5981,3.5104,0;0,-1,0;.866,-1.5,0;5.1962,6.0104,0;.866,4.5104,0;-.866,-1.5,0;0,3.0104,0;6.0622,4.5104,0;1.7321,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5622,3.5104,0;5.5622,3.5104,0;6.0622,3.0104,0;4.0801,4.9434,0;4.5801,4.0774,0;3.2141,4.4434,0;3.7141,3.5774,0;2.3481,3.9434,0;2.8481,3.0774,0;

Duplicates CHEMBL100381_t0;CHEMBL100381_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100381_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100381_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100381_t0.sdf

Formula	C₁₂H₁₃NO₇
MW	283.24
InChIKey	BNSJWPHRSMXGSW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	2.478
PSA	111.49
MR	67.1695
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.54005
PM7_Total_Energy_ev	-3899.51164
PM7_Electronic_Energy_ev	-22607.12836
PM7_Dipole_Debye	5.85547
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.781
PM7_LUMO_Energy_ev	-1.633
PM7_COSMO_Area_square_ang	307.75
PM7_COSMO_Volue_cubic_ang	315.17
PM7_Electron_Affinity_ev	1.633
PM7_Ionization_Energy_ev	10.781
PM7_Energy_Gap_ev	9.148
PM7_Global_Hardness_ev	4.574
PM7_Global_Softness_ev	0.2186270222999563
PM7_Chemical_Potential_ev	-6.207
PM7_Electronigativity_ev	6.207
PM7_Back_Donation_Energy_ev	-1.1435
PM7_Electrophilicity_ev	4.211505137735024
OPENEYE_Name	methyl 4-(4-nitrophenoxy)carbonyloxybutanoate
SMILES	c1cc(ccc1[N+](=O)[O-])OC(=O)OCCCC(=O)OC
Canonical_SMILES	COC(=O)CCCOC(=O)Oc1ccc(cc1)[N](=O)O
InChI	1/C12H13NO7/c1-18-11(14)3-2-8-19-12(15)20-10-6-4-9(5-7-10)13(16)17/h4-7H,2-3,8H2,1H3
InChI_3D	1S/C12H14NO7/c1-18-11(14)3-2-8-19-12(15)20-10-6-4-9(5-7-10)13(16)17/h4-7H,2-3,8H2,1H3,(H,16,17)
AuxInfo	1/0/N:9,11,10,1,2,3,4,12,5,6,7,8,13,15,16,14,17,19,20,18/E:(4,5)(6,7)(16,17)/CRV:13.5/rA:33nCCCCCCCCCCCCN+O-OOOOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s10;s11;s5;s13;d7;d8;d13;s6s8;s7s9;s8s12;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;5.1962,5.0104,0;.866,3.5104,0;6.0622,3.5104,0;4.3301,4.5104,0;3.4641,4.0104,0;2.5981,3.5104,0;0,-1,0;.866,-1.5,0;5.1962,6.0104,0;.866,4.5104,0;-.866,-1.5,0;0,3.0104,0;6.0622,4.5104,0;1.7321,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5622,3.5104,0;5.5622,3.5104,0;6.0622,3.0104,0;4.0801,4.9434,0;4.5801,4.0774,0;3.2141,4.4434,0;3.7141,3.5774,0;2.3481,3.9434,0;2.8481,3.0774,0;
Duplicates	CHEMBL100381_t0;CHEMBL100381_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100381_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100381_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100381_t0.sdf