CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12853_p0 (10617)

Formula C₁₉H₂₇ClN₆O₂

MW 406.91

InChIKey AULLTYAISZREAX-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 2.9644

PSA 98.3

MR 112.861

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.75099

PM7_Total_Energy_ev -4671.73529

PM7_Electronic_Energy_ev -37554.79227

PM7_Dipole_Debye 12.18775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev -0.368

PM7_COSMO_Area_square_ang 430.48

PM7_COSMO_Volue_cubic_ang 486.04

PM7_Electron_Affinity_ev 0.368

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 8.49

PM7_Global_Hardness_ev 4.245

PM7_Global_Softness_ev 0.23557126030624265

PM7_Chemical_Potential_ev -4.613

PM7_Electronigativity_ev 4.613

PM7_Back_Donation_Energy_ev -1.06125

PM7_Electrophilicity_ev 2.5064510011778562

OPENEYE_Name 4-amino-5-chloro-2-methoxy-~{N}-[[1-[3-(triazol-1-yl)propyl]-4-piperidyl]methyl]benzamide

SMILES c1c(c(cc(c1Cl)N)OC)C(=O)NCC2CCN(CC2)CCCn3ccnn3

Canonical_SMILES COc1cc(N)c(cc1C(=O)NCC1CCN(CC1)CCCn1ccnn1)Cl

InChI 1/C19H27ClN6O2/c1-28-18-12-17(21)16(20)11-15(18)19(27)22-13-14-3-8-25(9-4-14)6-2-7-26-10-5-23-24-26/h5,10-12,14H,2-4,6-9,13,21H2,1H3,(H,22,27)/f/h22H

InChI_3D 1S/C19H27ClN6O2/c1-28-18-12-17(21)16(20)11-15(18)19(27)22-13-14-3-8-25(9-4-14)6-2-7-26-10-5-23-24-26/h5,10-12,14H,2-4,6-9,13,21H2,1H3,(H,22,27)

AuxInfo 1/1/N:15,17,10,11,3,19,18,12,13,4,1,2,16,14,5,8,6,7,9,28,24,25,20,21,23,22,26,27/E:(3,4)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;d2s5;s1d6;s5;;;s10;s11;s10s11;;s14;;s17;s17;s3;d20;s4s18s21;s12s13s19;s6;s9s16;d9;s7s15;s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s24;s25;/rC:3.0493,-3.647,0;5.0233,-3.2949,0;.5032,7.5522,0;.8082,6.6,0;3.3926,-2.7023,0;4.68,-4.2397,0;4.3779,-2.531,0;3.6912,-4.4205,0;2.7506,-1.9356,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;5.7042,-1.417,0;1.1236,-1.3417,0;0,4.0104,0;0,5.0104,0;0,3.0104,0;-.4983,7.5538,0;-.8116,6.6024,0;0,6.0104,0;0,2.0104,0;5.3254,-5.0035,0;1.7656,-2.1083,0;3.0935,-.9963,0;4.7195,-1.5912,0;3.3497,-5.3604,0;2.5567,-3.7327,0;5.5155,-3.2071,0;.7982,7.9559,0;1.2836,6.4449,0;-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;-.321,-.3833,0;5.7913,-1.9094,0;5.6171,-.9247,0;6.1966,-1.33,0;1.5069,-1.0206,0;.7402,-1.6627,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,3.0104,0;-.5,3.0104,0;5.8175,-4.915,0;5.156,-5.4739,0;1.5942,-2.578,0;

Duplicates DB12853_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12853_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12853_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12853_p0.sdf

Formula	C₁₉H₂₇ClN₆O₂
MW	406.91
InChIKey	AULLTYAISZREAX-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	2.9644
PSA	98.3
MR	112.861
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.75099
PM7_Total_Energy_ev	-4671.73529
PM7_Electronic_Energy_ev	-37554.79227
PM7_Dipole_Debye	12.18775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	-0.368
PM7_COSMO_Area_square_ang	430.48
PM7_COSMO_Volue_cubic_ang	486.04
PM7_Electron_Affinity_ev	0.368
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	8.49
PM7_Global_Hardness_ev	4.245
PM7_Global_Softness_ev	0.23557126030624265
PM7_Chemical_Potential_ev	-4.613
PM7_Electronigativity_ev	4.613
PM7_Back_Donation_Energy_ev	-1.06125
PM7_Electrophilicity_ev	2.5064510011778562
OPENEYE_Name	4-amino-5-chloro-2-methoxy-~{N}-[[1-[3-(triazol-1-yl)propyl]-4-piperidyl]methyl]benzamide
SMILES	c1c(c(cc(c1Cl)N)OC)C(=O)NCC2CCN(CC2)CCCn3ccnn3
Canonical_SMILES	COc1cc(N)c(cc1C(=O)NCC1CCN(CC1)CCCn1ccnn1)Cl
InChI	1/C19H27ClN6O2/c1-28-18-12-17(21)16(20)11-15(18)19(27)22-13-14-3-8-25(9-4-14)6-2-7-26-10-5-23-24-26/h5,10-12,14H,2-4,6-9,13,21H2,1H3,(H,22,27)/f/h22H
InChI_3D	1S/C19H27ClN6O2/c1-28-18-12-17(21)16(20)11-15(18)19(27)22-13-14-3-8-25(9-4-14)6-2-7-26-10-5-23-24-26/h5,10-12,14H,2-4,6-9,13,21H2,1H3,(H,22,27)
AuxInfo	1/1/N:15,17,10,11,3,19,18,12,13,4,1,2,16,14,5,8,6,7,9,28,24,25,20,21,23,22,26,27/E:(3,4)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;d2s5;s1d6;s5;;;s10;s11;s10s11;;s14;;s17;s17;s3;d20;s4s18s21;s12s13s19;s6;s9s16;d9;s7s15;s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s24;s25;/rC:3.0493,-3.647,0;5.0233,-3.2949,0;.5032,7.5522,0;.8082,6.6,0;3.3926,-2.7023,0;4.68,-4.2397,0;4.3779,-2.531,0;3.6912,-4.4205,0;2.7506,-1.9356,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;5.7042,-1.417,0;1.1236,-1.3417,0;0,4.0104,0;0,5.0104,0;0,3.0104,0;-.4983,7.5538,0;-.8116,6.6024,0;0,6.0104,0;0,2.0104,0;5.3254,-5.0035,0;1.7656,-2.1083,0;3.0935,-.9963,0;4.7195,-1.5912,0;3.3497,-5.3604,0;2.5567,-3.7327,0;5.5155,-3.2071,0;.7982,7.9559,0;1.2836,6.4449,0;-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;-.321,-.3833,0;5.7913,-1.9094,0;5.6171,-.9247,0;6.1966,-1.33,0;1.5069,-1.0206,0;.7402,-1.6627,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,3.0104,0;-.5,3.0104,0;5.8175,-4.915,0;5.156,-5.4739,0;1.5942,-2.578,0;
Duplicates	DB12853_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12853_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12853_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12853_p0.sdf