CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08756_p7 (8386)

Formula C₁₄H₂₂N₃O

MW 248.35

InChIKey IYOZTVGMEWJPKR-HVRAKXHUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 1.5299

PSA 69.63

MR 74.0498

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.69833

PM7_Total_Energy_ev -2864.65742

PM7_Electronic_Energy_ev -20174.97854

PM7_Dipole_Debye 28.42382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.504

PM7_LUMO_Energy_ev -3.812

PM7_COSMO_Area_square_ang 293.09

PM7_COSMO_Volue_cubic_ang 321.04

PM7_Electron_Affinity_ev 3.812

PM7_Ionization_Energy_ev 11.504

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -7.658

PM7_Electronigativity_ev 7.658

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 7.6241502860114405

OPENEYE_Name [(1~{R})-1-[4-(4-pyridylcarbamoyl)cyclohexyl]ethyl]ammonium

SMILES c1cnccc1NC(=O)C2CCC(CC2)C(C)[NH3+]

Canonical_SMILES C[C@H]([C@@H]1CC[C@H](CC1)C(=O)Nc1ccncc1)[NH3+]

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)/p+1/fC14H22N3O/h15,17H/q+1

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)/p+1/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:40cCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;-1.4233,-5.2942,0;-1.4203,-6.2942,0;-.433,-1.25,0;-1.9218,-5.7957,0;

Duplicates DB08756_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08756_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08756_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08756_p7.sdf

Formula	C₁₄H₂₂N₃O
MW	248.35
InChIKey	IYOZTVGMEWJPKR-HVRAKXHUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	1.5299
PSA	69.63
MR	74.0498
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.69833
PM7_Total_Energy_ev	-2864.65742
PM7_Electronic_Energy_ev	-20174.97854
PM7_Dipole_Debye	28.42382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.504
PM7_LUMO_Energy_ev	-3.812
PM7_COSMO_Area_square_ang	293.09
PM7_COSMO_Volue_cubic_ang	321.04
PM7_Electron_Affinity_ev	3.812
PM7_Ionization_Energy_ev	11.504
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-7.658
PM7_Electronigativity_ev	7.658
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	7.6241502860114405
OPENEYE_Name	[(1~{R})-1-[4-(4-pyridylcarbamoyl)cyclohexyl]ethyl]ammonium
SMILES	c1cnccc1NC(=O)C2CCC(CC2)C(C)[NH3+]
Canonical_SMILES	C[C@H]([C@@H]1CC[C@H](CC1)C(=O)Nc1ccncc1)[NH3+]
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)/p+1/fC14H22N3O/h15,17H/q+1
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)/p+1/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:40cCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;-1.4233,-5.2942,0;-1.4203,-6.2942,0;-.433,-1.25,0;-1.9218,-5.7957,0;
Duplicates	DB08756_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08756_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08756_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08756_p7.sdf