CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12884_p7 (10652)

Formula C₁₉H₃₀N₅O₂

MW 360.48

InChIKey VTLNPNNUIJHJQB-SFSMGHPDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.3994

PSA 76.64

MR 107.005

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.32085

PM7_Total_Energy_ev -4252.73245

PM7_Electronic_Energy_ev -39110.21246

PM7_Dipole_Debye 9.08914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.128

PM7_LUMO_Energy_ev -3.293

PM7_COSMO_Area_square_ang 352.9

PM7_COSMO_Volue_cubic_ang 468.66

PM7_Electron_Affinity_ev 3.293

PM7_Ionization_Energy_ev 11.128

PM7_Energy_Gap_ev 7.835

PM7_Global_Hardness_ev 3.9175

PM7_Global_Softness_ev 0.2552648372686662

PM7_Chemical_Potential_ev -7.2105

PM7_Electronigativity_ev 7.2105

PM7_Back_Donation_Energy_ev -0.979375

PM7_Electrophilicity_ev 6.635776675175495

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

SMILES c1cc(cc(c1)OCCCNc2nc(nn2C)CO)C[NH+]3CCCCC3

Canonical_SMILES OCc1nn(c(n1)NCCCOc1cccc(c1)C[NH+]1CCCCC1)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)/p+1/fC19H30N5O2/h20,24H/q+1

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)/p+1

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:56nCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-3.4042,4.7014,0;-2.7566,3.9394,0;-3.0636,5.6471,0;-1.4312,5.0593,0;-1.7718,4.1135,0;-2.0754,5.8309,0;-2.9864,12.0449,0;-3.9794,10.768,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.5437,11.6241,0;-1.1275,3.3488,0;-2.1584,12.6056,0;-3.0274,8.2994,0;-3.6728,9.0633,0;-2.382,7.5356,0;-3.0183,11.0439,0;-3.9278,12.3869,0;-4.5442,11.5937,0;0,2.0104,0;-4.3182,9.8271,0;-1.3303,13.1663,0;-1.7366,6.7717,0;-3.8962,4.6121,0;-2.926,3.469,0;-3.3875,6.0281,0;-.9389,5.1463,0;.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;-5.5589,11.1243,0;-5.5285,12.1238,0;-6.0435,11.6392,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.4387,13.0196,0;-1.878,12.1916,0;-2.6455,8.6221,0;-3.4093,7.9767,0;-4.0547,8.7406,0;-3.2909,9.386,0;-2.0001,7.8583,0;-2.7639,7.2129,0;-4.8103,9.7386,0;-1.3661,13.665,0;.3221,2.3928,0;

Duplicates DB12884_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12884_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12884_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12884_p7.sdf

Formula	C₁₉H₃₀N₅O₂
MW	360.48
InChIKey	VTLNPNNUIJHJQB-SFSMGHPDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.3994
PSA	76.64
MR	107.005
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.32085
PM7_Total_Energy_ev	-4252.73245
PM7_Electronic_Energy_ev	-39110.21246
PM7_Dipole_Debye	9.08914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.128
PM7_LUMO_Energy_ev	-3.293
PM7_COSMO_Area_square_ang	352.9
PM7_COSMO_Volue_cubic_ang	468.66
PM7_Electron_Affinity_ev	3.293
PM7_Ionization_Energy_ev	11.128
PM7_Energy_Gap_ev	7.835
PM7_Global_Hardness_ev	3.9175
PM7_Global_Softness_ev	0.2552648372686662
PM7_Chemical_Potential_ev	-7.2105
PM7_Electronigativity_ev	7.2105
PM7_Back_Donation_Energy_ev	-0.979375
PM7_Electrophilicity_ev	6.635776675175495
OPENEYE_Name	[1-methyl-5-[3-[3-(piperidin-1-ium-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol
SMILES	c1cc(cc(c1)OCCCNc2nc(nn2C)CO)C[NH+]3CCCCC3
Canonical_SMILES	OCc1nn(c(n1)NCCCOc1cccc(c1)C[NH+]1CCCCC1)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)/p+1/fC19H30N5O2/h20,24H/q+1
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)/p+1
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:56nCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-3.4042,4.7014,0;-2.7566,3.9394,0;-3.0636,5.6471,0;-1.4312,5.0593,0;-1.7718,4.1135,0;-2.0754,5.8309,0;-2.9864,12.0449,0;-3.9794,10.768,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.5437,11.6241,0;-1.1275,3.3488,0;-2.1584,12.6056,0;-3.0274,8.2994,0;-3.6728,9.0633,0;-2.382,7.5356,0;-3.0183,11.0439,0;-3.9278,12.3869,0;-4.5442,11.5937,0;0,2.0104,0;-4.3182,9.8271,0;-1.3303,13.1663,0;-1.7366,6.7717,0;-3.8962,4.6121,0;-2.926,3.469,0;-3.3875,6.0281,0;-.9389,5.1463,0;.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;-5.5589,11.1243,0;-5.5285,12.1238,0;-6.0435,11.6392,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.4387,13.0196,0;-1.878,12.1916,0;-2.6455,8.6221,0;-3.4093,7.9767,0;-4.0547,8.7406,0;-3.2909,9.386,0;-2.0001,7.8583,0;-2.7639,7.2129,0;-4.8103,9.7386,0;-1.3661,13.665,0;.3221,2.3928,0;
Duplicates	DB12884_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12884_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12884_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12884_p7.sdf