CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04777_t0 (5109)

Formula C₈H₇NO₃

MW 165.15

InChIKey YKIUTLHCSNCTDZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.26

logP 2.0807

PSA 62.19

MR 42.4275

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.14792

PM7_Total_Energy_ev -2144.6011

PM7_Electronic_Energy_ev -10273.64045

PM7_Dipole_Debye 5.04519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.65

PM7_LUMO_Energy_ev -1.461

PM7_COSMO_Area_square_ang 188.44

PM7_COSMO_Volue_cubic_ang 187.73

PM7_Electron_Affinity_ev 1.461

PM7_Ionization_Energy_ev 10.65

PM7_Energy_Gap_ev 9.189

PM7_Global_Hardness_ev 4.5945

PM7_Global_Softness_ev 0.2176515398846447

PM7_Chemical_Potential_ev -6.0555

PM7_Electronigativity_ev 6.0555

PM7_Back_Donation_Energy_ev -1.148625

PM7_Electrophilicity_ev 3.990540891283056

OPENEYE_Name (2~{R})-2-(4-nitrophenyl)oxirane

SMILES c1cc(ccc1C2CO2)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(cc1)[C@H]1OC1

InChI 1/C8H7NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2

InChI_3D 1S/C8H8NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2,(H,10,11)/t8-/m0/s1

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,9,10,11,12/E:(1,2)(3,4)(10,11)/CRV:9.5/rA:19cCCCCCCCCN+O-OOHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s6;s9;d9;s7s8;s1;s2;s3;s4;s7;s7;s8;/rC:2.1114,1.3266,0;2.7037,-.3042,0;3.0563,1.6697,0;3.6485,.0389,0;1.9399,.3413,0;3.8296,1.0276,0;;1,0,0;4.7695,1.3689,0;4.9439,2.3536,0;5.5351,.7256,0;.5,.8682,0;1.7282,1.6477,0;2.6158,-.7965,0;3.142,2.1623,0;4.0303,-.2839,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;

Duplicates DB04777_t0;DB04777_t1;DB04782_t0;DB04782_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04777_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04777_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04777_t0.sdf

Formula	C₈H₇NO₃
MW	165.15
InChIKey	YKIUTLHCSNCTDZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.26
logP	2.0807
PSA	62.19
MR	42.4275
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.14792
PM7_Total_Energy_ev	-2144.6011
PM7_Electronic_Energy_ev	-10273.64045
PM7_Dipole_Debye	5.04519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.65
PM7_LUMO_Energy_ev	-1.461
PM7_COSMO_Area_square_ang	188.44
PM7_COSMO_Volue_cubic_ang	187.73
PM7_Electron_Affinity_ev	1.461
PM7_Ionization_Energy_ev	10.65
PM7_Energy_Gap_ev	9.189
PM7_Global_Hardness_ev	4.5945
PM7_Global_Softness_ev	0.2176515398846447
PM7_Chemical_Potential_ev	-6.0555
PM7_Electronigativity_ev	6.0555
PM7_Back_Donation_Energy_ev	-1.148625
PM7_Electrophilicity_ev	3.990540891283056
OPENEYE_Name	(2~{R})-2-(4-nitrophenyl)oxirane
SMILES	c1cc(ccc1C2CO2)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(cc1)[C@H]1OC1
InChI	1/C8H7NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2
InChI_3D	1S/C8H8NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2,(H,10,11)/t8-/m0/s1
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,9,10,11,12/E:(1,2)(3,4)(10,11)/CRV:9.5/rA:19cCCCCCCCCN+O-OOHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s6;s9;d9;s7s8;s1;s2;s3;s4;s7;s7;s8;/rC:2.1114,1.3266,0;2.7037,-.3042,0;3.0563,1.6697,0;3.6485,.0389,0;1.9399,.3413,0;3.8296,1.0276,0;;1,0,0;4.7695,1.3689,0;4.9439,2.3536,0;5.5351,.7256,0;.5,.8682,0;1.7282,1.6477,0;2.6158,-.7965,0;3.142,2.1623,0;4.0303,-.2839,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;
Duplicates	DB04777_t0;DB04777_t1;DB04782_t0;DB04782_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04777_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04777_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04777_t0.sdf