CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01031 (1206)

Formula C₉H₁₃NO₂

MW 167.21

InChIKey GXRZIMHKGDIBEW-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

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 1.77

logP 2.1181

PSA 52.32

MR 45.8444

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.94934

PM7_Total_Energy_ev -2057.24182

PM7_Electronic_Energy_ev -11620.30937

PM7_Dipole_Debye 2.78703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.41

PM7_LUMO_Energy_ev 0.79

PM7_COSMO_Area_square_ang 201.33

PM7_COSMO_Volue_cubic_ang 213.64

PM7_Electron_Affinity_ev -0.79

PM7_Ionization_Energy_ev 10.41

PM7_Energy_Gap_ev 11.2

PM7_Global_Hardness_ev 5.6

PM7_Global_Softness_ev 0.17857142857142858

PM7_Chemical_Potential_ev -4.81

PM7_Electronigativity_ev 4.81

PM7_Back_Donation_Energy_ev -1.4

PM7_Electrophilicity_ev 2.0657232142857143

OPENEYE_Name (1-ethynylcyclohexyl) carbamate

SMILES C#CC1(CCCCC1)OC(=O)N

Canonical_SMILES C#CC1(CCCCC1)OC(=O)N

InChI 1/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)/f/h10H2

InChI_3D 1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)

AuxInfo 1/1/N:1,2,4,5,6,7,8,3,9,10,11,12/E:(4,5)(6,7)/F:m/E:m/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/rB:t1;;;s4;s4;s5;s6;s2s7s8;s3;d3;s3s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;/rC:-1.7718,4.1135,0;-1.1275,3.3488,0;.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.4316,5.0539,0;-.1971,4.4647,0;1.1275,3.3488,0;-2.094,4.4959,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.2615,5.5241,0;1.9239,4.9661,0;

Duplicates DB01031

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01031.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01031.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01031.sdf

Formula	C₉H₁₃NO₂
MW	167.21
InChIKey	GXRZIMHKGDIBEW-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
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	1.77
logP	2.1181
PSA	52.32
MR	45.8444
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.94934
PM7_Total_Energy_ev	-2057.24182
PM7_Electronic_Energy_ev	-11620.30937
PM7_Dipole_Debye	2.78703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.41
PM7_LUMO_Energy_ev	0.79
PM7_COSMO_Area_square_ang	201.33
PM7_COSMO_Volue_cubic_ang	213.64
PM7_Electron_Affinity_ev	-0.79
PM7_Ionization_Energy_ev	10.41
PM7_Energy_Gap_ev	11.2
PM7_Global_Hardness_ev	5.6
PM7_Global_Softness_ev	0.17857142857142858
PM7_Chemical_Potential_ev	-4.81
PM7_Electronigativity_ev	4.81
PM7_Back_Donation_Energy_ev	-1.4
PM7_Electrophilicity_ev	2.0657232142857143
OPENEYE_Name	(1-ethynylcyclohexyl) carbamate
SMILES	C#CC1(CCCCC1)OC(=O)N
Canonical_SMILES	C#CC1(CCCCC1)OC(=O)N
InChI	1/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)/f/h10H2
InChI_3D	1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)
AuxInfo	1/1/N:1,2,4,5,6,7,8,3,9,10,11,12/E:(4,5)(6,7)/F:m/E:m/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/rB:t1;;;s4;s4;s5;s6;s2s7s8;s3;d3;s3s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;/rC:-1.7718,4.1135,0;-1.1275,3.3488,0;.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.4316,5.0539,0;-.1971,4.4647,0;1.1275,3.3488,0;-2.094,4.4959,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.2615,5.5241,0;1.9239,4.9661,0;
Duplicates	DB01031
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01031.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01031.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01031.sdf