CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189367 (103610)

Formula C₈H₁₅NO

MW 141.21

InChIKey WRAGCBBWIYQMRF-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 1.8461

PSA 29.1

MR 41.4577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.97515

PM7_Total_Energy_ev -1667.89216

PM7_Electronic_Energy_ev -9158.72855

PM7_Dipole_Debye 4.06598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.596

PM7_LUMO_Energy_ev 1.476

PM7_COSMO_Area_square_ang 189.84

PM7_COSMO_Volue_cubic_ang 193.4

PM7_Electron_Affinity_ev -1.476

PM7_Ionization_Energy_ev 9.596

PM7_Energy_Gap_ev 11.072

PM7_Global_Hardness_ev 5.536

PM7_Global_Softness_ev 0.18063583815028902

PM7_Chemical_Potential_ev -4.06

PM7_Electronigativity_ev 4.06

PM7_Back_Donation_Energy_ev -1.384

PM7_Electrophilicity_ev 1.4887644508670521

OPENEYE_Name ~{N}-cyclohexylacetamide

SMILES C(=O)(C)NC1CCCCC1

Canonical_SMILES CC(=O)NC1CCCCC1

InChI 1/C8H15NO/c1-7(10)9-8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H15NO/c1-7(10)9-8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H,9,10)

AuxInfo 1/1/N:8,2,3,4,5,6,1,7,9,10/E:(3,4)(5,6)/F:m/E:m/rA:25nCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1;s1s7;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;/rC:.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;1.1275,3.3488,0;-.1971,4.4647,0;.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;-.3221,2.3928,0;1.0492,5.3761,0;1.814,4.7318,0;1.7538,5.4363,0;1.6197,3.261,0;

Duplicates ChEBI189367

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189367.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189367.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189367.sdf

Formula	C₈H₁₅NO
MW	141.21
InChIKey	WRAGCBBWIYQMRF-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	1.8461
PSA	29.1
MR	41.4577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.97515
PM7_Total_Energy_ev	-1667.89216
PM7_Electronic_Energy_ev	-9158.72855
PM7_Dipole_Debye	4.06598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.596
PM7_LUMO_Energy_ev	1.476
PM7_COSMO_Area_square_ang	189.84
PM7_COSMO_Volue_cubic_ang	193.4
PM7_Electron_Affinity_ev	-1.476
PM7_Ionization_Energy_ev	9.596
PM7_Energy_Gap_ev	11.072
PM7_Global_Hardness_ev	5.536
PM7_Global_Softness_ev	0.18063583815028902
PM7_Chemical_Potential_ev	-4.06
PM7_Electronigativity_ev	4.06
PM7_Back_Donation_Energy_ev	-1.384
PM7_Electrophilicity_ev	1.4887644508670521
OPENEYE_Name	~{N}-cyclohexylacetamide
SMILES	C(=O)(C)NC1CCCCC1
Canonical_SMILES	CC(=O)NC1CCCCC1
InChI	1/C8H15NO/c1-7(10)9-8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H15NO/c1-7(10)9-8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H,9,10)
AuxInfo	1/1/N:8,2,3,4,5,6,1,7,9,10/E:(3,4)(5,6)/F:m/E:m/rA:25nCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1;s1s7;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;/rC:.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;1.1275,3.3488,0;-.1971,4.4647,0;.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;-.3221,2.3928,0;1.0492,5.3761,0;1.814,4.7318,0;1.7538,5.4363,0;1.6197,3.261,0;
Duplicates	ChEBI189367
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189367.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189367.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189367.sdf