CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38683_t0 (12443)

Formula C₇H₇NO₃

MW 153.14

InChIKey PIIZYNQECPTVEO-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 -34.17016

PM7_Total_Energy_ev -2023.5116

PM7_Electronic_Energy_ev -9527.75586

PM7_Dipole_Debye 4.83518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.033

PM7_LUMO_Energy_ev -0.974

PM7_COSMO_Area_square_ang 173.99

PM7_COSMO_Volue_cubic_ang 173.07

PM7_Electron_Affinity_ev 0.974

PM7_Ionization_Energy_ev 10.033

PM7_Energy_Gap_ev 9.059

PM7_Global_Hardness_ev 4.5295

PM7_Global_Softness_ev 0.22077491996909152

PM7_Chemical_Potential_ev -5.5035

PM7_Electronigativity_ev 5.5035

PM7_Back_Donation_Energy_ev -1.132375

PM7_Electrophilicity_ev 3.343471933988299

OPENEYE_Name 3-methyl-4-nitro-phenol

SMILES c1cc(cc(c1[N+](=O)[O-])C)O

Canonical_SMILES Oc1ccc(c(c1)C)[N](=O)O

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

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

AuxInfo 1/0/N:7,2,1,3,4,6,5,8,11,9,10/E:(10,11)/CRV:8.5/rA:18nCCCCCCCN+O-OOHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;s5;s8;d8;s6;s1;s2;s3;s7;s7;s7;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.433,3.2604,0;

Duplicates ChEBI38683_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38683_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38683_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38683_t0.sdf

Formula	C₇H₇NO₃
MW	153.14
InChIKey	PIIZYNQECPTVEO-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	-34.17016
PM7_Total_Energy_ev	-2023.5116
PM7_Electronic_Energy_ev	-9527.75586
PM7_Dipole_Debye	4.83518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.033
PM7_LUMO_Energy_ev	-0.974
PM7_COSMO_Area_square_ang	173.99
PM7_COSMO_Volue_cubic_ang	173.07
PM7_Electron_Affinity_ev	0.974
PM7_Ionization_Energy_ev	10.033
PM7_Energy_Gap_ev	9.059
PM7_Global_Hardness_ev	4.5295
PM7_Global_Softness_ev	0.22077491996909152
PM7_Chemical_Potential_ev	-5.5035
PM7_Electronigativity_ev	5.5035
PM7_Back_Donation_Energy_ev	-1.132375
PM7_Electrophilicity_ev	3.343471933988299
OPENEYE_Name	3-methyl-4-nitro-phenol
SMILES	c1cc(cc(c1[N+](=O)[O-])C)O
Canonical_SMILES	Oc1ccc(c(c1)C)[N](=O)O
InChI	1/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3
InChI_3D	1S/C7H8NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3,(H,10,11)
AuxInfo	1/0/N:7,2,1,3,4,6,5,8,11,9,10/E:(10,11)/CRV:8.5/rA:18nCCCCCCCN+O-OOHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;s5;s8;d8;s6;s1;s2;s3;s7;s7;s7;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.433,3.2604,0;
Duplicates	ChEBI38683_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38683_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38683_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38683_t0.sdf