CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107610_t0 (8129)

Formula C₇H₇NO₃

MW 153.14

InChIKey KDQPMQNHVQVVMR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP 2.0234

PSA 69.89

MR 40.6725

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.47375

PM7_Total_Energy_ev -2023.52807

PM7_Electronic_Energy_ev -9444.31293

PM7_Dipole_Debye 5.33513

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.953

PM7_LUMO_Energy_ev -1.22

PM7_COSMO_Area_square_ang 175.41

PM7_COSMO_Volue_cubic_ang 172.05

PM7_Electron_Affinity_ev 1.22

PM7_Ionization_Energy_ev 9.953

PM7_Energy_Gap_ev 8.733

PM7_Global_Hardness_ev 4.3665

PM7_Global_Softness_ev 0.22901637467078897

PM7_Chemical_Potential_ev -5.5865

PM7_Electronigativity_ev 5.5865

PM7_Back_Donation_Energy_ev -1.091625

PM7_Electrophilicity_ev 3.573683986030001

OPENEYE_Name 2-methyl-4-nitro-phenol

SMILES c1cc(c(cc1[N+](=O)[O-])C)O

Canonical_SMILES O[N](=O)c1ccc(c(c1)C)O

InChI 1/C7H7NO3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3

InChI_3D 1S/C7H8NO3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,11,9,10/E:(10,11)/CRV:8.5/rA:18nCCCCCCCN+O-OOHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s5;s8;d8;s6;s1;s2;s3;s7;s7;s7;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.433,3.2604,0;

Duplicates CHEMBL107610_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107610_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107610_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107610_t0.sdf

Formula	C₇H₇NO₃
MW	153.14
InChIKey	KDQPMQNHVQVVMR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	2.0234
PSA	69.89
MR	40.6725
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.47375
PM7_Total_Energy_ev	-2023.52807
PM7_Electronic_Energy_ev	-9444.31293
PM7_Dipole_Debye	5.33513
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.953
PM7_LUMO_Energy_ev	-1.22
PM7_COSMO_Area_square_ang	175.41
PM7_COSMO_Volue_cubic_ang	172.05
PM7_Electron_Affinity_ev	1.22
PM7_Ionization_Energy_ev	9.953
PM7_Energy_Gap_ev	8.733
PM7_Global_Hardness_ev	4.3665
PM7_Global_Softness_ev	0.22901637467078897
PM7_Chemical_Potential_ev	-5.5865
PM7_Electronigativity_ev	5.5865
PM7_Back_Donation_Energy_ev	-1.091625
PM7_Electrophilicity_ev	3.573683986030001
OPENEYE_Name	2-methyl-4-nitro-phenol
SMILES	c1cc(c(cc1[N+](=O)[O-])C)O
Canonical_SMILES	O[N](=O)c1ccc(c(c1)C)O
InChI	1/C7H7NO3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3
InChI_3D	1S/C7H8NO3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,11,9,10/E:(10,11)/CRV:8.5/rA:18nCCCCCCCN+O-OOHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s5;s8;d8;s6;s1;s2;s3;s7;s7;s7;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.433,3.2604,0;
Duplicates	CHEMBL107610_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107610_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107610_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107610_t0.sdf