CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07560 (7019)

Formula C₁₇H₂₅N₃O₂

MW 303.4

InChIKey VYLDPSVXLWTIAJ-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.2051

PSA 71.09

MR 87.5074

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.02231

PM7_Total_Energy_ev -3576.18119

PM7_Electronic_Energy_ev -27612.23885

PM7_Dipole_Debye 2.8532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.786

PM7_LUMO_Energy_ev -0.475

PM7_COSMO_Area_square_ang 342.34

PM7_COSMO_Volue_cubic_ang 390.32

PM7_Electron_Affinity_ev 0.475

PM7_Ionization_Energy_ev 9.786

PM7_Energy_Gap_ev 9.311

PM7_Global_Hardness_ev 4.6555

PM7_Global_Softness_ev 0.214799699280421

PM7_Chemical_Potential_ev -5.1305

PM7_Electronigativity_ev 5.1305

PM7_Back_Donation_Energy_ev -1.163875

PM7_Electrophilicity_ev 2.8269820910750725

OPENEYE_Name ~{N}-[(1~{S})-2-methyl-1-(4-pyridylcarbamoyl)propyl]cyclohexanecarboxamide

SMILES c1cnccc1NC(=O)C(C(C)C)NC(=O)C2CCCCC2

Canonical_SMILES CC([C@@H](C(=O)Nc1ccncc1)NC(=O)C1CCCCC1)C

InChI 1/C17H25N3O2/c1-12(2)15(17(22)19-14-8-10-18-11-9-14)20-16(21)13-6-4-3-5-7-13/h8-13,15H,3-7H2,1-2H3,(H,20,21)(H,18,19,22)/f/h19-20H

InChI_3D 1S/C17H25N3O2/c1-12(2)15(17(22)19-14-8-10-18-11-9-14)20-16(21)13-6-4-3-5-7-13/h8-13,15H,3-7H2,1-2H3,(H,20,21)(H,18,19,22)/t15-/m0/s1

AuxInfo 1/1/N:14,15,8,9,10,11,12,1,2,3,4,17,13,5,16,6,7,18,19,20,21,22/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;s8;s8;s9;s10;s6s11s12;;;s7;s14s15s16;s3d4;s5s7;s6s16;d6;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.366,-3.366,0;-.866,-1.5,0;-5.6535,-4.6613,0;-4.7141,-5.0042,0;-5.832,-3.6773,0;-3.9454,-4.3566,0;-5.0632,-3.0297,0;-4.116,-3.366,0;.134,-3.5,0;-.866,-4.5,0;-.866,-2.5,0;-.866,-3.5,0;0,2.0104,0;0,-1,0;-1.866,-2.5,0;-1.866,-4.2321,0;-1.7321,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.1535,-4.6628,0;-5.7399,-5.1538,0;-4.9641,-5.4372,0;-4.3308,-5.3252,0;-6.0833,-3.2451,0;-6.3012,-3.8502,0;-3.6954,-4.7896,0;-3.4752,-4.1865,0;-4.8158,-2.5952,0;-5.4475,-2.7098,0;-4.0311,-2.8733,0;.134,-3,0;.134,-4,0;.634,-3.5,0;-.366,-4.5,0;-1.366,-4.5,0;-.866,-5,0;-.366,-2.5,0;-1.366,-3.5,0;.433,-1.25,0;-2.116,-2.067,0;

Duplicates DB07560

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07560.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07560.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07560.sdf

Formula	C₁₇H₂₅N₃O₂
MW	303.4
InChIKey	VYLDPSVXLWTIAJ-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.2051
PSA	71.09
MR	87.5074
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.02231
PM7_Total_Energy_ev	-3576.18119
PM7_Electronic_Energy_ev	-27612.23885
PM7_Dipole_Debye	2.8532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.786
PM7_LUMO_Energy_ev	-0.475
PM7_COSMO_Area_square_ang	342.34
PM7_COSMO_Volue_cubic_ang	390.32
PM7_Electron_Affinity_ev	0.475
PM7_Ionization_Energy_ev	9.786
PM7_Energy_Gap_ev	9.311
PM7_Global_Hardness_ev	4.6555
PM7_Global_Softness_ev	0.214799699280421
PM7_Chemical_Potential_ev	-5.1305
PM7_Electronigativity_ev	5.1305
PM7_Back_Donation_Energy_ev	-1.163875
PM7_Electrophilicity_ev	2.8269820910750725
OPENEYE_Name	~{N}-[(1~{S})-2-methyl-1-(4-pyridylcarbamoyl)propyl]cyclohexanecarboxamide
SMILES	c1cnccc1NC(=O)C(C(C)C)NC(=O)C2CCCCC2
Canonical_SMILES	CC([C@@H](C(=O)Nc1ccncc1)NC(=O)C1CCCCC1)C
InChI	1/C17H25N3O2/c1-12(2)15(17(22)19-14-8-10-18-11-9-14)20-16(21)13-6-4-3-5-7-13/h8-13,15H,3-7H2,1-2H3,(H,20,21)(H,18,19,22)/f/h19-20H
InChI_3D	1S/C17H25N3O2/c1-12(2)15(17(22)19-14-8-10-18-11-9-14)20-16(21)13-6-4-3-5-7-13/h8-13,15H,3-7H2,1-2H3,(H,20,21)(H,18,19,22)/t15-/m0/s1
AuxInfo	1/1/N:14,15,8,9,10,11,12,1,2,3,4,17,13,5,16,6,7,18,19,20,21,22/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;s8;s8;s9;s10;s6s11s12;;;s7;s14s15s16;s3d4;s5s7;s6s16;d6;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.366,-3.366,0;-.866,-1.5,0;-5.6535,-4.6613,0;-4.7141,-5.0042,0;-5.832,-3.6773,0;-3.9454,-4.3566,0;-5.0632,-3.0297,0;-4.116,-3.366,0;.134,-3.5,0;-.866,-4.5,0;-.866,-2.5,0;-.866,-3.5,0;0,2.0104,0;0,-1,0;-1.866,-2.5,0;-1.866,-4.2321,0;-1.7321,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.1535,-4.6628,0;-5.7399,-5.1538,0;-4.9641,-5.4372,0;-4.3308,-5.3252,0;-6.0833,-3.2451,0;-6.3012,-3.8502,0;-3.6954,-4.7896,0;-3.4752,-4.1865,0;-4.8158,-2.5952,0;-5.4475,-2.7098,0;-4.0311,-2.8733,0;.134,-3,0;.134,-4,0;.634,-3.5,0;-.366,-4.5,0;-1.366,-4.5,0;-.866,-5,0;-.366,-2.5,0;-1.366,-3.5,0;.433,-1.25,0;-2.116,-2.067,0;
Duplicates	DB07560
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07560.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07560.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07560.sdf