CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13354 (11097)

Formula C₁₀H₁₃NO₂

MW 179.22

InChIKey CAMYKONBWHRPDD-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 4

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 1.61

logP 2.4148

PSA 52.32

MR 50.2104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.15937

PM7_Total_Energy_ev -2181.06546

PM7_Electronic_Energy_ev -11646.13545

PM7_Dipole_Debye 2.53705

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.641

PM7_LUMO_Energy_ev 0.153

PM7_COSMO_Area_square_ang 227.68

PM7_COSMO_Volue_cubic_ang 227.23

PM7_Electron_Affinity_ev -0.153

PM7_Ionization_Energy_ev 9.641

PM7_Energy_Gap_ev 9.794

PM7_Global_Hardness_ev 4.897

PM7_Global_Softness_ev 0.20420665713702266

PM7_Chemical_Potential_ev -4.744

PM7_Electronigativity_ev 4.744

PM7_Back_Donation_Energy_ev -1.22425

PM7_Electrophilicity_ev 2.2978901368184603

OPENEYE_Name 3-phenylpropyl carbamate

SMILES c1ccc(cc1)CCCOC(=O)N

Canonical_SMILES NC(=O)OCCCc1ccccc1

InChI 1/C10H13NO2/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12)/f/h11H2

InChI_3D 1S/C10H13NO2/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12)

AuxInfo 1/1/N:1,2,3,9,4,5,8,10,6,7,11,12,13/E:(2,3)(5,6)/F:m/E:m/rA:26nCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s9;s7;d7;s7s10;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,6.5104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-.866,7.5104,0;-1.7321,6.0104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-1.299,7.7604,0;-.433,7.7604,0;

Duplicates DB13354

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13354.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13354.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13354.sdf

Formula	C₁₀H₁₃NO₂
MW	179.22
InChIKey	CAMYKONBWHRPDD-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	4
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	1.61
logP	2.4148
PSA	52.32
MR	50.2104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.15937
PM7_Total_Energy_ev	-2181.06546
PM7_Electronic_Energy_ev	-11646.13545
PM7_Dipole_Debye	2.53705
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.641
PM7_LUMO_Energy_ev	0.153
PM7_COSMO_Area_square_ang	227.68
PM7_COSMO_Volue_cubic_ang	227.23
PM7_Electron_Affinity_ev	-0.153
PM7_Ionization_Energy_ev	9.641
PM7_Energy_Gap_ev	9.794
PM7_Global_Hardness_ev	4.897
PM7_Global_Softness_ev	0.20420665713702266
PM7_Chemical_Potential_ev	-4.744
PM7_Electronigativity_ev	4.744
PM7_Back_Donation_Energy_ev	-1.22425
PM7_Electrophilicity_ev	2.2978901368184603
OPENEYE_Name	3-phenylpropyl carbamate
SMILES	c1ccc(cc1)CCCOC(=O)N
Canonical_SMILES	NC(=O)OCCCc1ccccc1
InChI	1/C10H13NO2/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12)/f/h11H2
InChI_3D	1S/C10H13NO2/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12)
AuxInfo	1/1/N:1,2,3,9,4,5,8,10,6,7,11,12,13/E:(2,3)(5,6)/F:m/E:m/rA:26nCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s9;s7;d7;s7s10;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,6.5104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-.866,7.5104,0;-1.7321,6.0104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-1.299,7.7604,0;-.433,7.7604,0;
Duplicates	DB13354
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13354.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13354.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13354.sdf