CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12853_p7 (10618)

Formula C₁₉H₂₈ClN₆O₂

MW 407.92

InChIKey AULLTYAISZREAX-HKZBHYGENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 3.1786

PSA 99.5

MR 113.823

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.31576

PM7_Total_Energy_ev -4679.06297

PM7_Electronic_Energy_ev -38023.92112

PM7_Dipole_Debye 11.7788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.728

PM7_LUMO_Energy_ev -3.751

PM7_COSMO_Area_square_ang 434.39

PM7_COSMO_Volue_cubic_ang 485.57

PM7_Electron_Affinity_ev 3.751

PM7_Ionization_Energy_ev 10.728

PM7_Energy_Gap_ev 6.977

PM7_Global_Hardness_ev 3.4885

PM7_Global_Softness_ev 0.28665615594094884

PM7_Chemical_Potential_ev -7.2395

PM7_Electronigativity_ev 7.2395

PM7_Back_Donation_Energy_ev -0.872125

PM7_Electrophilicity_ev 7.511876200372653

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

SMILES c1c(c(cc(c1Cl)N)OC)C(=O)NCC2CC[NH+](CC2)CCCn3ccnn3

Canonical_SMILES COc1cc(N)c(cc1C(=O)NC[C@@H]1CC[N@H+](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)/p+1/fC19H28ClN6O2/h22,25H/q+1

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)/p+1

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:56nCCCCCCCCCCCCCCCCCCCNNNN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:3.0493,-3.647,0;5.0233,-3.2949,0;-3.669,7.1464,0;-2.8222,6.6147,0;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;-1.7718,4.1135,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-4.4359,6.5024,0;-4.0625,5.573,0;-3.0604,5.6431,0;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;-3.7034,7.6453,0;-2.3587,6.8024,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-.7451,3.6709,0;-1.5099,3.0266,0;5.8175,-4.915,0;5.156,-5.4739,0;1.5942,-2.578,0;.3221,2.3928,0;

Duplicates DB12853_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12853_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12853_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12853_p7.sdf

Formula	C₁₉H₂₈ClN₆O₂
MW	407.92
InChIKey	AULLTYAISZREAX-HKZBHYGENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	3.1786
PSA	99.5
MR	113.823
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.31576
PM7_Total_Energy_ev	-4679.06297
PM7_Electronic_Energy_ev	-38023.92112
PM7_Dipole_Debye	11.7788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.728
PM7_LUMO_Energy_ev	-3.751
PM7_COSMO_Area_square_ang	434.39
PM7_COSMO_Volue_cubic_ang	485.57
PM7_Electron_Affinity_ev	3.751
PM7_Ionization_Energy_ev	10.728
PM7_Energy_Gap_ev	6.977
PM7_Global_Hardness_ev	3.4885
PM7_Global_Softness_ev	0.28665615594094884
PM7_Chemical_Potential_ev	-7.2395
PM7_Electronigativity_ev	7.2395
PM7_Back_Donation_Energy_ev	-0.872125
PM7_Electrophilicity_ev	7.511876200372653
OPENEYE_Name	4-amino-5-chloro-2-methoxy-~{N}-[[1-[3-(triazol-1-yl)propyl]piperidin-1-ium-4-yl]methyl]benzamide
SMILES	c1c(c(cc(c1Cl)N)OC)C(=O)NCC2CC[NH+](CC2)CCCn3ccnn3
Canonical_SMILES	COc1cc(N)c(cc1C(=O)NC[C@@H]1CC[N@H+](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)/p+1/fC19H28ClN6O2/h22,25H/q+1
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)/p+1
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:56nCCCCCCCCCCCCCCCCCCCNNNN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:3.0493,-3.647,0;5.0233,-3.2949,0;-3.669,7.1464,0;-2.8222,6.6147,0;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;-1.7718,4.1135,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-4.4359,6.5024,0;-4.0625,5.573,0;-3.0604,5.6431,0;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;-3.7034,7.6453,0;-2.3587,6.8024,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-.7451,3.6709,0;-1.5099,3.0266,0;5.8175,-4.915,0;5.156,-5.4739,0;1.5942,-2.578,0;.3221,2.3928,0;
Duplicates	DB12853_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12853_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12853_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12853_p7.sdf