CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13357_s0 (11100)

Formula C₉H₁₁NO₃

MW 181.19

InChIKey OCSOHUROTFFTFO-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 1.5156

PSA 72.55

MR 46.5652

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.95896

PM7_Total_Energy_ev -2326.13363

PM7_Electronic_Energy_ev -12398.31933

PM7_Dipole_Debye 3.2784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.68

PM7_LUMO_Energy_ev 0.096

PM7_COSMO_Area_square_ang 213.68

PM7_COSMO_Volue_cubic_ang 217.82

PM7_Electron_Affinity_ev -0.096

PM7_Ionization_Energy_ev 9.68

PM7_Energy_Gap_ev 9.776

PM7_Global_Hardness_ev 4.888

PM7_Global_Softness_ev 0.20458265139116202

PM7_Chemical_Potential_ev -4.792

PM7_Electronigativity_ev 4.792

PM7_Back_Donation_Energy_ev -1.222

PM7_Electrophilicity_ev 2.3489427168576107

OPENEYE_Name [(2~{S})-2-hydroxy-2-phenyl-ethyl] carbamate

SMILES c1ccc(cc1)C(COC(=O)N)O

Canonical_SMILES O[C@@H](c1ccccc1)COC(=O)N

InChI 1/C9H11NO3/c10-9(12)13-6-8(11)7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H2,10,12)/f/h10H2

InChI_3D 1S/C9H11NO3/c10-9(12)13-6-8(11)7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H2,10,12)/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,8,6,9,7,10,12,11,13/E:(2,3)(4,5)/F:m/E:m/rA:24cCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s8;s7;d7;s9;s7s8;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;0,4.0104,0;0,3.0104,0;-.866,6.5104,0;-1.7321,5.0104,0;-1,3.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-1.299,6.7604,0;-.433,6.7604,0;-1.25,3.4434,0;

Duplicates DB13357_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13357_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13357_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13357_s0.sdf

Formula	C₉H₁₁NO₃
MW	181.19
InChIKey	OCSOHUROTFFTFO-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	1.5156
PSA	72.55
MR	46.5652
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.95896
PM7_Total_Energy_ev	-2326.13363
PM7_Electronic_Energy_ev	-12398.31933
PM7_Dipole_Debye	3.2784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.68
PM7_LUMO_Energy_ev	0.096
PM7_COSMO_Area_square_ang	213.68
PM7_COSMO_Volue_cubic_ang	217.82
PM7_Electron_Affinity_ev	-0.096
PM7_Ionization_Energy_ev	9.68
PM7_Energy_Gap_ev	9.776
PM7_Global_Hardness_ev	4.888
PM7_Global_Softness_ev	0.20458265139116202
PM7_Chemical_Potential_ev	-4.792
PM7_Electronigativity_ev	4.792
PM7_Back_Donation_Energy_ev	-1.222
PM7_Electrophilicity_ev	2.3489427168576107
OPENEYE_Name	[(2~{S})-2-hydroxy-2-phenyl-ethyl] carbamate
SMILES	c1ccc(cc1)C(COC(=O)N)O
Canonical_SMILES	O[C@@H](c1ccccc1)COC(=O)N
InChI	1/C9H11NO3/c10-9(12)13-6-8(11)7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H2,10,12)/f/h10H2
InChI_3D	1S/C9H11NO3/c10-9(12)13-6-8(11)7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H2,10,12)/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,8,6,9,7,10,12,11,13/E:(2,3)(4,5)/F:m/E:m/rA:24cCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s8;s7;d7;s9;s7s8;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;0,4.0104,0;0,3.0104,0;-.866,6.5104,0;-1.7321,5.0104,0;-1,3.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-1.299,6.7604,0;-.433,6.7604,0;-1.25,3.4434,0;
Duplicates	DB13357_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13357_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13357_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13357_s0.sdf