CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03559 (3840)

Formula C₇H₁₃NO

MW 127.19

InChIKey SWGXDLRCJNEEGZ-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 3

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 1.5

logP 2.0919

PSA 29.1

MR 37.0397

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.39335

PM7_Total_Energy_ev -1517.60809

PM7_Electronic_Energy_ev -7802.07899

PM7_Dipole_Debye 4.09839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.714

PM7_LUMO_Energy_ev 1.318

PM7_COSMO_Area_square_ang 170.32

PM7_COSMO_Volue_cubic_ang 172.16

PM7_Electron_Affinity_ev -1.318

PM7_Ionization_Energy_ev 9.714

PM7_Energy_Gap_ev 11.032

PM7_Global_Hardness_ev 5.516

PM7_Global_Softness_ev 0.18129079042784627

PM7_Chemical_Potential_ev -4.198

PM7_Electronigativity_ev 4.198

PM7_Back_Donation_Energy_ev -1.379

PM7_Electrophilicity_ev 1.597462291515591

OPENEYE_Name ~{N}-cyclohexylformamide

SMILES C(=O)NC1CCCCC1

Canonical_SMILES O=CNC1CCCCC1

InChI 1/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)/f/h8H

InChI_3D 1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9/E:(2,3)(4,5)/F:m/E:m/rA:22nCCCCCCCNOHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s7;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:-.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;.1971,4.4647,0;-1.1095,4.6715,0;.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;-1.6197,3.261,0;

Duplicates DB03559

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03559.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03559.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03559.sdf

Formula	C₇H₁₃NO
MW	127.19
InChIKey	SWGXDLRCJNEEGZ-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	3
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	1.5
logP	2.0919
PSA	29.1
MR	37.0397
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.39335
PM7_Total_Energy_ev	-1517.60809
PM7_Electronic_Energy_ev	-7802.07899
PM7_Dipole_Debye	4.09839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.714
PM7_LUMO_Energy_ev	1.318
PM7_COSMO_Area_square_ang	170.32
PM7_COSMO_Volue_cubic_ang	172.16
PM7_Electron_Affinity_ev	-1.318
PM7_Ionization_Energy_ev	9.714
PM7_Energy_Gap_ev	11.032
PM7_Global_Hardness_ev	5.516
PM7_Global_Softness_ev	0.18129079042784627
PM7_Chemical_Potential_ev	-4.198
PM7_Electronigativity_ev	4.198
PM7_Back_Donation_Energy_ev	-1.379
PM7_Electrophilicity_ev	1.597462291515591
OPENEYE_Name	~{N}-cyclohexylformamide
SMILES	C(=O)NC1CCCCC1
Canonical_SMILES	O=CNC1CCCCC1
InChI	1/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)/f/h8H
InChI_3D	1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9/E:(2,3)(4,5)/F:m/E:m/rA:22nCCCCCCCNOHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s7;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:-.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;.1971,4.4647,0;-1.1095,4.6715,0;.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;-1.6197,3.261,0;
Duplicates	DB03559
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03559.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03559.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03559.sdf