CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16995_s0_p0_t0 (13255)

Formula C₁₄H₂₂N₄O₂

MW 278.35

InChIKey MVLOQULXIYSERZ-KJQBJTEXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.2035

PSA 81.47

MR 80.9952

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.01757

PM7_Total_Energy_ev -3349.3469

PM7_Electronic_Energy_ev -23805.11701

PM7_Dipole_Debye 4.18223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 321.15

PM7_COSMO_Volue_cubic_ang 351.04

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 8.379

PM7_Global_Hardness_ev 4.1895

PM7_Global_Softness_ev 0.23869196801527628

PM7_Chemical_Potential_ev -4.8065

PM7_Electronigativity_ev 4.8065

PM7_Back_Donation_Energy_ev -1.047375

PM7_Electrophilicity_ev 2.7571837033058837

OPENEYE_Name ~{N}-[(2~{R})-2-hydroxy-3-(1-piperidyl)propoxy]pyridine-3-carboxamidine

SMILES c1cc(cnc1)C(=N)NOCC(CN2CCCCC2)O

Canonical_SMILES O[C@H](CN1CCCCC1)CONC(=N)c1cccnc1

InChI 1/C14H22N4O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2,(H2,15,17)/f/h15,17H

InChI_3D 1S/C14H22N4O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2,(H2,15,17)/t13-/m1/s1

AuxInfo 1/1/N:7,8,9,1,2,3,10,11,4,12,13,5,14,6,16,15,18,17,19,20/E:(2,3)(7,8)/F:m/E:m/rA:42cCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;;;s12s13;d3s4;w6;s10s11s12;s6;s14;s13s18;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s18;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;8.6744,2.9914,0;8.6758,1.9913,0;7.8105,3.4952,0;7.8046,1.49,0;6.9392,2.9938,0;6.0651,1.49,0;4.3316,.4925,0;5.1983,.9912,0;0,2.0104,0;1.7313,-1.0038,0;6.9318,1.9887,0;2.5995,.495,0;5.6971,.1245,0;3.4648,-.0063,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.8465,3.4608,0;9.1667,2.9043,0;9.1682,2.0784,0;8.8466,1.5214,0;7.49,3.879,0;8.1332,3.8771,0;8.1261,1.1072,0;7.4841,1.1062,0;6.4464,2.9097,0;6.7698,3.4643,0;5.8157,1.9233,0;6.3145,1.0566,0;4.581,.0591,0;4.0822,.9259,0;4.949,1.4246,0;2.164,-1.2544,0;2.6003,.995,0;6.1971,.1237,0;

Duplicates DB16995_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16995_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16995_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16995_s0_p0_t0.sdf

Formula	C₁₄H₂₂N₄O₂
MW	278.35
InChIKey	MVLOQULXIYSERZ-KJQBJTEXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.2035
PSA	81.47
MR	80.9952
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.01757
PM7_Total_Energy_ev	-3349.3469
PM7_Electronic_Energy_ev	-23805.11701
PM7_Dipole_Debye	4.18223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	321.15
PM7_COSMO_Volue_cubic_ang	351.04
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	8.379
PM7_Global_Hardness_ev	4.1895
PM7_Global_Softness_ev	0.23869196801527628
PM7_Chemical_Potential_ev	-4.8065
PM7_Electronigativity_ev	4.8065
PM7_Back_Donation_Energy_ev	-1.047375
PM7_Electrophilicity_ev	2.7571837033058837
OPENEYE_Name	~{N}-[(2~{R})-2-hydroxy-3-(1-piperidyl)propoxy]pyridine-3-carboxamidine
SMILES	c1cc(cnc1)C(=N)NOCC(CN2CCCCC2)O
Canonical_SMILES	O[C@H](CN1CCCCC1)CONC(=N)c1cccnc1
InChI	1/C14H22N4O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2,(H2,15,17)/f/h15,17H
InChI_3D	1S/C14H22N4O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2,(H2,15,17)/t13-/m1/s1
AuxInfo	1/1/N:7,8,9,1,2,3,10,11,4,12,13,5,14,6,16,15,18,17,19,20/E:(2,3)(7,8)/F:m/E:m/rA:42cCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;;;s12s13;d3s4;w6;s10s11s12;s6;s14;s13s18;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s18;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;8.6744,2.9914,0;8.6758,1.9913,0;7.8105,3.4952,0;7.8046,1.49,0;6.9392,2.9938,0;6.0651,1.49,0;4.3316,.4925,0;5.1983,.9912,0;0,2.0104,0;1.7313,-1.0038,0;6.9318,1.9887,0;2.5995,.495,0;5.6971,.1245,0;3.4648,-.0063,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.8465,3.4608,0;9.1667,2.9043,0;9.1682,2.0784,0;8.8466,1.5214,0;7.49,3.879,0;8.1332,3.8771,0;8.1261,1.1072,0;7.4841,1.1062,0;6.4464,2.9097,0;6.7698,3.4643,0;5.8157,1.9233,0;6.3145,1.0566,0;4.581,.0591,0;4.0822,.9259,0;4.949,1.4246,0;2.164,-1.2544,0;2.6003,.995,0;6.1971,.1237,0;
Duplicates	DB16995_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16995_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16995_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16995_s0_p0_t0.sdf