CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12884_p0 (10651)

Formula C₁₉H₂₉N₅O₂

MW 359.47

InChIKey VTLNPNNUIJHJQB-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.1852

PSA 75.44

MR 106.042

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.85511

PM7_Total_Energy_ev -4244.7834

PM7_Electronic_Energy_ev -38027.11247

PM7_Dipole_Debye 3.66489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.333

PM7_LUMO_Energy_ev 0.645

PM7_COSMO_Area_square_ang 361.07

PM7_COSMO_Volue_cubic_ang 472.42

PM7_Electron_Affinity_ev -0.645

PM7_Ionization_Energy_ev 8.333

PM7_Energy_Gap_ev 8.978

PM7_Global_Hardness_ev 4.489

PM7_Global_Softness_ev 0.2227667631989307

PM7_Chemical_Potential_ev -3.844

PM7_Electronigativity_ev 3.844

PM7_Back_Donation_Energy_ev -1.12225

PM7_Electrophilicity_ev 1.6458382713299176

OPENEYE_Name [1-methyl-5-[3-[3-(1-piperidylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol

SMILES c1cc(cc(c1)OCCCNc2nc(nn2C)CO)CN3CCCCC3

Canonical_SMILES OCc1nn(c(n1)NCCCOc1cccc(c1)CN1CCCCC1)C

InChI 1/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)/f/h20H

InChI_3D 1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)

AuxInfo 1/1/N:14,9,10,11,1,17,2,3,18,12,13,19,4,15,16,5,6,7,8,24,20,21,22,23,25,26/E:(3,4)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;s10;s11;;s5;s7;;s17;s17;s7d8;d7;s8s14s21;s12s13s15;s8s18;s16;s6s19;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s25;/rC:-.8697,5.5117,0;-.8653,4.5117,0;.0001,6.0156,0;.8698,4.5143,0;0,4.0104,0;.8743,5.5194,0;4.1813,10.8587,0;2.5991,10.5219,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9543,12.1845,0;0,3.0104,0;5.1758,10.754,0;1.7367,8.0207,0;1.7352,9.0207,0;1.7381,7.0207,0;3.5119,10.1138,0;3.6817,11.7268,0;2.6992,11.5173,0;0,2.0104,0;1.7338,10.0206,0;6.1703,10.6493,0;1.7396,6.0207,0;-1.3034,5.7604,0;-1.298,4.261,0;-.0021,6.5156,0;1.3024,4.2636,0;.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;1.6207,11.8121,0;2.2879,12.5569,0;1.5819,12.5181,0;.5,3.0104,0;-.5,3.0104,0;5.2281,11.2513,0;5.1234,10.2568,0;2.2367,8.0214,0;1.2367,8.0199,0;1.2352,9.0199,0;2.2352,9.0214,0;2.2381,7.0214,0;1.2381,7.0199,0;1.3004,10.27,0;6.4642,11.0538,0;

Duplicates DB12884_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12884_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12884_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12884_p0.sdf

Formula	C₁₉H₂₉N₅O₂
MW	359.47
InChIKey	VTLNPNNUIJHJQB-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.1852
PSA	75.44
MR	106.042
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.85511
PM7_Total_Energy_ev	-4244.7834
PM7_Electronic_Energy_ev	-38027.11247
PM7_Dipole_Debye	3.66489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.333
PM7_LUMO_Energy_ev	0.645
PM7_COSMO_Area_square_ang	361.07
PM7_COSMO_Volue_cubic_ang	472.42
PM7_Electron_Affinity_ev	-0.645
PM7_Ionization_Energy_ev	8.333
PM7_Energy_Gap_ev	8.978
PM7_Global_Hardness_ev	4.489
PM7_Global_Softness_ev	0.2227667631989307
PM7_Chemical_Potential_ev	-3.844
PM7_Electronigativity_ev	3.844
PM7_Back_Donation_Energy_ev	-1.12225
PM7_Electrophilicity_ev	1.6458382713299176
OPENEYE_Name	[1-methyl-5-[3-[3-(1-piperidylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol
SMILES	c1cc(cc(c1)OCCCNc2nc(nn2C)CO)CN3CCCCC3
Canonical_SMILES	OCc1nn(c(n1)NCCCOc1cccc(c1)CN1CCCCC1)C
InChI	1/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)/f/h20H
InChI_3D	1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)
AuxInfo	1/1/N:14,9,10,11,1,17,2,3,18,12,13,19,4,15,16,5,6,7,8,24,20,21,22,23,25,26/E:(3,4)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;s10;s11;;s5;s7;;s17;s17;s7d8;d7;s8s14s21;s12s13s15;s8s18;s16;s6s19;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s25;/rC:-.8697,5.5117,0;-.8653,4.5117,0;.0001,6.0156,0;.8698,4.5143,0;0,4.0104,0;.8743,5.5194,0;4.1813,10.8587,0;2.5991,10.5219,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9543,12.1845,0;0,3.0104,0;5.1758,10.754,0;1.7367,8.0207,0;1.7352,9.0207,0;1.7381,7.0207,0;3.5119,10.1138,0;3.6817,11.7268,0;2.6992,11.5173,0;0,2.0104,0;1.7338,10.0206,0;6.1703,10.6493,0;1.7396,6.0207,0;-1.3034,5.7604,0;-1.298,4.261,0;-.0021,6.5156,0;1.3024,4.2636,0;.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;1.6207,11.8121,0;2.2879,12.5569,0;1.5819,12.5181,0;.5,3.0104,0;-.5,3.0104,0;5.2281,11.2513,0;5.1234,10.2568,0;2.2367,8.0214,0;1.2367,8.0199,0;1.2352,9.0199,0;2.2352,9.0214,0;2.2381,7.0214,0;1.2381,7.0199,0;1.3004,10.27,0;6.4642,11.0538,0;
Duplicates	DB12884_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12884_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12884_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12884_p0.sdf