CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195069 (108263)

Formula C₇H₇NO₂

MW 137.14

InChIKey BSCCSDNZEIHXOK-FSHFIPFONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.8444

PSA 52.32

MR 36.2304

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.86685

PM7_Total_Energy_ev -1731.04189

PM7_Electronic_Energy_ev -7933.19778

PM7_Dipole_Debye 2.29552

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.779

PM7_LUMO_Energy_ev -0.085

PM7_COSMO_Area_square_ang 167.35

PM7_COSMO_Volue_cubic_ang 161.19

PM7_Electron_Affinity_ev 0.085

PM7_Ionization_Energy_ev 9.779

PM7_Energy_Gap_ev 9.694

PM7_Global_Hardness_ev 4.847

PM7_Global_Softness_ev 0.20631318341242005

PM7_Chemical_Potential_ev -4.932

PM7_Electronigativity_ev 4.932

PM7_Back_Donation_Energy_ev -1.21175

PM7_Electrophilicity_ev 2.5092453063750773

OPENEYE_Name phenyl carbamate

SMILES c1ccc(cc1)OC(=O)N

Canonical_SMILES NC(=O)Oc1ccccc1

InChI 1/C7H7NO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H2,8,9)/f/h8H2

InChI_3D 1S/C7H7NO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H2,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)(4,5)/F:m/E:m/rA:17nCCCCCCCNOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;s6s7;s1;s2;s3;s4;s5;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,4.7604,0;-.433,4.7604,0;

Duplicates ChEBI195069

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195069.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195069.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195069.sdf

Formula	C₇H₇NO₂
MW	137.14
InChIKey	BSCCSDNZEIHXOK-FSHFIPFONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.8444
PSA	52.32
MR	36.2304
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.86685
PM7_Total_Energy_ev	-1731.04189
PM7_Electronic_Energy_ev	-7933.19778
PM7_Dipole_Debye	2.29552
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.779
PM7_LUMO_Energy_ev	-0.085
PM7_COSMO_Area_square_ang	167.35
PM7_COSMO_Volue_cubic_ang	161.19
PM7_Electron_Affinity_ev	0.085
PM7_Ionization_Energy_ev	9.779
PM7_Energy_Gap_ev	9.694
PM7_Global_Hardness_ev	4.847
PM7_Global_Softness_ev	0.20631318341242005
PM7_Chemical_Potential_ev	-4.932
PM7_Electronigativity_ev	4.932
PM7_Back_Donation_Energy_ev	-1.21175
PM7_Electrophilicity_ev	2.5092453063750773
OPENEYE_Name	phenyl carbamate
SMILES	c1ccc(cc1)OC(=O)N
Canonical_SMILES	NC(=O)Oc1ccccc1
InChI	1/C7H7NO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H2,8,9)/f/h8H2
InChI_3D	1S/C7H7NO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H2,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)(4,5)/F:m/E:m/rA:17nCCCCCCCNOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;s6s7;s1;s2;s3;s4;s5;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,4.7604,0;-.433,4.7604,0;
Duplicates	ChEBI195069
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195069.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195069.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195069.sdf