CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08756_p0 (8385)

Formula C₁₄H₂₁N₃O

MW 247.34

InChIKey IYOZTVGMEWJPKR-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 2.947

PSA 68.01

MR 72.7921

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.93679

PM7_Total_Energy_ev -2857.78202

PM7_Electronic_Energy_ev -19854.59182

PM7_Dipole_Debye 6.45123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.607

PM7_LUMO_Energy_ev -0.287

PM7_COSMO_Area_square_ang 291.7

PM7_COSMO_Volue_cubic_ang 320.1

PM7_Electron_Affinity_ev 0.287

PM7_Ionization_Energy_ev 9.607

PM7_Energy_Gap_ev 9.32

PM7_Global_Hardness_ev 4.66

PM7_Global_Softness_ev 0.2145922746781116

PM7_Chemical_Potential_ev -4.947

PM7_Electronigativity_ev 4.947

PM7_Back_Donation_Energy_ev -1.165

PM7_Electrophilicity_ev 2.625837875536481

OPENEYE_Name 4-[(1~{R})-1-aminoethyl]-~{N}-(4-pyridyl)cyclohexanecarboxamide

SMILES c1cnccc1NC(=O)C2CCC(CC2)C(C)N

Canonical_SMILES C[C@H]([C@@H]1CC[C@H](CC1)C(=O)Nc1ccncc1)N

InChI 1/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/f/h17H

InChI_3D 1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1

AuxInfo 1/1/N:13,9,10,7,8,1,2,3,4,14,12,11,5,6,16,15,17,18/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:39cCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;s7;s8;s6s7s8;s9s10;;s12s13;s3d4;s14;s5s6;d6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-1.5,0;1.2117,-4.1884,0;-.1185,-3.0744,0;.5663,-4.959,0;-.7639,-3.8451,0;.866,-3.25,0;-.4247,-4.7913,0;-.4189,-6.7913,0;-.4218,-5.7913,0;0,2.0104,0;-1.4218,-5.7942,0;0,-1,0;1.7321,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.644,-3.9371,0;1.5338,-4.5708,0;-.5515,-2.8244,0;.053,-2.6048,0;1.0001,-5.2078,0;.3976,-5.4297,0;-1.1976,-4.0938,0;-1.0849,-3.4618,0;1.3583,-3.1622,0;-.9172,-4.8776,0;-.9189,-6.7928,0;.0811,-6.7898,0;-.4174,-7.2913,0;.0782,-5.7898,0;-1.6731,-5.362,0;-1.6705,-6.228,0;-.433,-1.25,0;

Duplicates DB08756_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08756_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08756_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08756_p0.sdf

Formula	C₁₄H₂₁N₃O
MW	247.34
InChIKey	IYOZTVGMEWJPKR-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	2.947
PSA	68.01
MR	72.7921
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.93679
PM7_Total_Energy_ev	-2857.78202
PM7_Electronic_Energy_ev	-19854.59182
PM7_Dipole_Debye	6.45123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.607
PM7_LUMO_Energy_ev	-0.287
PM7_COSMO_Area_square_ang	291.7
PM7_COSMO_Volue_cubic_ang	320.1
PM7_Electron_Affinity_ev	0.287
PM7_Ionization_Energy_ev	9.607
PM7_Energy_Gap_ev	9.32
PM7_Global_Hardness_ev	4.66
PM7_Global_Softness_ev	0.2145922746781116
PM7_Chemical_Potential_ev	-4.947
PM7_Electronigativity_ev	4.947
PM7_Back_Donation_Energy_ev	-1.165
PM7_Electrophilicity_ev	2.625837875536481
OPENEYE_Name	4-[(1~{R})-1-aminoethyl]-~{N}-(4-pyridyl)cyclohexanecarboxamide
SMILES	c1cnccc1NC(=O)C2CCC(CC2)C(C)N
Canonical_SMILES	C[C@H]([C@@H]1CC[C@H](CC1)C(=O)Nc1ccncc1)N
InChI	1/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/f/h17H
InChI_3D	1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1
AuxInfo	1/1/N:13,9,10,7,8,1,2,3,4,14,12,11,5,6,16,15,17,18/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:39cCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;s7;s8;s6s7s8;s9s10;;s12s13;s3d4;s14;s5s6;d6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-1.5,0;1.2117,-4.1884,0;-.1185,-3.0744,0;.5663,-4.959,0;-.7639,-3.8451,0;.866,-3.25,0;-.4247,-4.7913,0;-.4189,-6.7913,0;-.4218,-5.7913,0;0,2.0104,0;-1.4218,-5.7942,0;0,-1,0;1.7321,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.644,-3.9371,0;1.5338,-4.5708,0;-.5515,-2.8244,0;.053,-2.6048,0;1.0001,-5.2078,0;.3976,-5.4297,0;-1.1976,-4.0938,0;-1.0849,-3.4618,0;1.3583,-3.1622,0;-.9172,-4.8776,0;-.9189,-6.7928,0;.0811,-6.7898,0;-.4174,-7.2913,0;.0782,-5.7898,0;-1.6731,-5.362,0;-1.6705,-6.228,0;-.433,-1.25,0;
Duplicates	DB08756_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08756_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08756_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08756_p0.sdf