CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191016_t0 (104881)

Formula C₇H₇NO₃

MW 153.14

InChIKey CWNPOQFCIIFQDM-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 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP 1.5017

PSA 69.89

MR 39.8113

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.19627

PM7_Total_Energy_ev -2023.08502

PM7_Electronic_Energy_ev -9379.80869

PM7_Dipole_Debye 6.68028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.376

PM7_LUMO_Energy_ev -1.302

PM7_COSMO_Area_square_ang 177.11

PM7_COSMO_Volue_cubic_ang 172.59

PM7_Electron_Affinity_ev 1.302

PM7_Ionization_Energy_ev 10.376

PM7_Energy_Gap_ev 9.074

PM7_Global_Hardness_ev 4.537

PM7_Global_Softness_ev 0.22040996253030637

PM7_Chemical_Potential_ev -5.839

PM7_Electronigativity_ev 5.839

PM7_Back_Donation_Energy_ev -1.13425

PM7_Electrophilicity_ev 3.757319925060613

OPENEYE_Name (3-nitrophenyl)methanol

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

Canonical_SMILES OCc1cccc(c1)[N](=O)O

InChI 1/C7H7NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9H,5H2

InChI_3D 1S/C7H8NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9H,5H2,(H,10,11)

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,11,9,10/E:(10,11)/CRV:8.5/rA:18nCCCCCCCN+O-OOHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s8;d8;s7;s1;s2;s3;s4;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;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;

Duplicates ChEBI191016_t0;ChEBI191016_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191016_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191016_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191016_t0.sdf

Formula	C₇H₇NO₃
MW	153.14
InChIKey	CWNPOQFCIIFQDM-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	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	1.5017
PSA	69.89
MR	39.8113
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.19627
PM7_Total_Energy_ev	-2023.08502
PM7_Electronic_Energy_ev	-9379.80869
PM7_Dipole_Debye	6.68028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.376
PM7_LUMO_Energy_ev	-1.302
PM7_COSMO_Area_square_ang	177.11
PM7_COSMO_Volue_cubic_ang	172.59
PM7_Electron_Affinity_ev	1.302
PM7_Ionization_Energy_ev	10.376
PM7_Energy_Gap_ev	9.074
PM7_Global_Hardness_ev	4.537
PM7_Global_Softness_ev	0.22040996253030637
PM7_Chemical_Potential_ev	-5.839
PM7_Electronigativity_ev	5.839
PM7_Back_Donation_Energy_ev	-1.13425
PM7_Electrophilicity_ev	3.757319925060613
OPENEYE_Name	(3-nitrophenyl)methanol
SMILES	c1cc(cc(c1)[N+](=O)[O-])CO
Canonical_SMILES	OCc1cccc(c1)[N](=O)O
InChI	1/C7H7NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9H,5H2
InChI_3D	1S/C7H8NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9H,5H2,(H,10,11)
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,11,9,10/E:(10,11)/CRV:8.5/rA:18nCCCCCCCN+O-OOHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s8;d8;s7;s1;s2;s3;s4;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;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;
Duplicates	ChEBI191016_t0;ChEBI191016_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191016_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191016_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191016_t0.sdf