CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13572 (11333)

Formula C₇H₁₅NO₂

MW 145.2

InChIKey SLWGJZPKHAXZQL-FSHFIPFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 2

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 1.65

logP 2.3607

PSA 52.32

MR 40.1824

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.02792

PM7_Total_Energy_ev -1840.40506

PM7_Electronic_Energy_ev -10042.76695

PM7_Dipole_Debye 2.59381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.382

PM7_LUMO_Energy_ev 1.265

PM7_COSMO_Area_square_ang 187.84

PM7_COSMO_Volue_cubic_ang 196.84

PM7_Electron_Affinity_ev -1.265

PM7_Ionization_Energy_ev 10.382

PM7_Energy_Gap_ev 11.647

PM7_Global_Hardness_ev 5.8235

PM7_Global_Softness_ev 0.17171803897999485

PM7_Chemical_Potential_ev -4.5585

PM7_Electronigativity_ev 4.5585

PM7_Back_Donation_Energy_ev -1.455875

PM7_Electrophilicity_ev 1.7841437494633812

OPENEYE_Name (1-ethyl-1-methyl-propyl) carbamate

SMILES C(=O)(N)OC(C)(CC)CC

Canonical_SMILES CCC(OC(=O)N)(CC)C

InChI 1/C7H15NO2/c1-4-7(3,5-2)10-6(8)9/h4-5H2,1-3H3,(H2,8,9)/f/h8H2

InChI_3D 1S/C7H15NO2/c1-4-7(3,5-2)10-6(8)9/h4-5H2,1-3H3,(H2,8,9)

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9,10/E:(1,2)(4,5)/F:m/E:m/rA:25nCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;;;s2;s3;s4s5s6;s1;d1;s1s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s8;s8;/rC:;1,3.4641,0;-1.7321,2.7321,0;.866,1.2321,0;.5,2.5981,0;-.866,2.2321,0;0,1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;1.433,3.2141,0;.567,3.7141,0;1.25,3.8971,0;-1.9821,2.299,0;-1.4821,3.1651,0;-2.1651,2.9821,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;.933,2.3481,0;.067,2.8481,0;-.616,2.6651,0;-1.116,1.799,0;-.25,-1.299,0;-1,-.866,0;

Duplicates DB13572

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13572.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13572.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13572.sdf

Formula	C₇H₁₅NO₂
MW	145.2
InChIKey	SLWGJZPKHAXZQL-FSHFIPFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	2
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	1.65
logP	2.3607
PSA	52.32
MR	40.1824
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.02792
PM7_Total_Energy_ev	-1840.40506
PM7_Electronic_Energy_ev	-10042.76695
PM7_Dipole_Debye	2.59381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.382
PM7_LUMO_Energy_ev	1.265
PM7_COSMO_Area_square_ang	187.84
PM7_COSMO_Volue_cubic_ang	196.84
PM7_Electron_Affinity_ev	-1.265
PM7_Ionization_Energy_ev	10.382
PM7_Energy_Gap_ev	11.647
PM7_Global_Hardness_ev	5.8235
PM7_Global_Softness_ev	0.17171803897999485
PM7_Chemical_Potential_ev	-4.5585
PM7_Electronigativity_ev	4.5585
PM7_Back_Donation_Energy_ev	-1.455875
PM7_Electrophilicity_ev	1.7841437494633812
OPENEYE_Name	(1-ethyl-1-methyl-propyl) carbamate
SMILES	C(=O)(N)OC(C)(CC)CC
Canonical_SMILES	CCC(OC(=O)N)(CC)C
InChI	1/C7H15NO2/c1-4-7(3,5-2)10-6(8)9/h4-5H2,1-3H3,(H2,8,9)/f/h8H2
InChI_3D	1S/C7H15NO2/c1-4-7(3,5-2)10-6(8)9/h4-5H2,1-3H3,(H2,8,9)
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9,10/E:(1,2)(4,5)/F:m/E:m/rA:25nCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;;;s2;s3;s4s5s6;s1;d1;s1s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s8;s8;/rC:;1,3.4641,0;-1.7321,2.7321,0;.866,1.2321,0;.5,2.5981,0;-.866,2.2321,0;0,1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;1.433,3.2141,0;.567,3.7141,0;1.25,3.8971,0;-1.9821,2.299,0;-1.4821,3.1651,0;-2.1651,2.9821,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;.933,2.3481,0;.067,2.8481,0;-.616,2.6651,0;-1.116,1.799,0;-.25,-1.299,0;-1,-.866,0;
Duplicates	DB13572
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13572.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13572.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13572.sdf