CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13662 (11434)

Formula C₁₀H₁₅NO₂

MW 181.23

InChIKey MIRHIEAGDGUXKL-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 3

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 1.86

logP 2.5082

PSA 52.32

MR 50.6514

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.54657

PM7_Total_Energy_ev -2207.28063

PM7_Electronic_Energy_ev -13414.00922

PM7_Dipole_Debye 2.59363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.391

PM7_LUMO_Energy_ev 1.192

PM7_COSMO_Area_square_ang 216.45

PM7_COSMO_Volue_cubic_ang 239.19

PM7_Electron_Affinity_ev -1.192

PM7_Ionization_Energy_ev 10.391

PM7_Energy_Gap_ev 11.583

PM7_Global_Hardness_ev 5.7915

PM7_Global_Softness_ev 0.172666839333506

PM7_Chemical_Potential_ev -4.5995

PM7_Electronigativity_ev 4.5995

PM7_Back_Donation_Energy_ev -1.447875

PM7_Electrophilicity_ev 1.8264180480013814

OPENEYE_Name (1-prop-2-ynylcyclohexyl) carbamate

SMILES C#CCC1(CCCCC1)OC(=O)N

Canonical_SMILES C#CCC1(CCCCC1)OC(=O)N

InChI 1/C10H15NO2/c1-2-6-10(13-9(11)12)7-4-3-5-8-10/h1H,3-8H2,(H2,11,12)/f/h11H2

InChI_3D 1S/C10H15NO2/c1-2-6-10(13-9(11)12)7-4-3-5-8-10/h1H,3-8H2,(H2,11,12)

AuxInfo 1/1/N:1,2,4,5,6,10,7,8,3,9,11,12,13/E:(4,5)(7,8)/F:m/E:m/rA:28nCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s5;s6;s7s8;s2s9;s3;d3;s3s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:-2.6571,2.0602,0;-1.8923,2.7045,0;.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;1.4316,5.0539,0;-.1971,4.4647,0;1.1275,3.3488,0;-3.0395,1.738,0;.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;-.7451,3.6709,0;-1.4497,3.7312,0;1.2615,5.5241,0;1.9239,4.9661,0;

Duplicates DB13662

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13662.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13662.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13662.sdf

Formula	C₁₀H₁₅NO₂
MW	181.23
InChIKey	MIRHIEAGDGUXKL-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	3
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	1.86
logP	2.5082
PSA	52.32
MR	50.6514
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.54657
PM7_Total_Energy_ev	-2207.28063
PM7_Electronic_Energy_ev	-13414.00922
PM7_Dipole_Debye	2.59363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.391
PM7_LUMO_Energy_ev	1.192
PM7_COSMO_Area_square_ang	216.45
PM7_COSMO_Volue_cubic_ang	239.19
PM7_Electron_Affinity_ev	-1.192
PM7_Ionization_Energy_ev	10.391
PM7_Energy_Gap_ev	11.583
PM7_Global_Hardness_ev	5.7915
PM7_Global_Softness_ev	0.172666839333506
PM7_Chemical_Potential_ev	-4.5995
PM7_Electronigativity_ev	4.5995
PM7_Back_Donation_Energy_ev	-1.447875
PM7_Electrophilicity_ev	1.8264180480013814
OPENEYE_Name	(1-prop-2-ynylcyclohexyl) carbamate
SMILES	C#CCC1(CCCCC1)OC(=O)N
Canonical_SMILES	C#CCC1(CCCCC1)OC(=O)N
InChI	1/C10H15NO2/c1-2-6-10(13-9(11)12)7-4-3-5-8-10/h1H,3-8H2,(H2,11,12)/f/h11H2
InChI_3D	1S/C10H15NO2/c1-2-6-10(13-9(11)12)7-4-3-5-8-10/h1H,3-8H2,(H2,11,12)
AuxInfo	1/1/N:1,2,4,5,6,10,7,8,3,9,11,12,13/E:(4,5)(7,8)/F:m/E:m/rA:28nCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s5;s6;s7s8;s2s9;s3;d3;s3s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:-2.6571,2.0602,0;-1.8923,2.7045,0;.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;1.4316,5.0539,0;-.1971,4.4647,0;1.1275,3.3488,0;-3.0395,1.738,0;.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;-.7451,3.6709,0;-1.4497,3.7312,0;1.2615,5.5241,0;1.9239,4.9661,0;
Duplicates	DB13662
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13662.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13662.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13662.sdf