CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12644 (10421)

Formula C₁₉H₁₆ClN₅O₂

MW 381.82

InChIKey SXWHYTICXCLKDG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 4.3255

PSA 78.86

MR 100.808

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.85627

PM7_Total_Energy_ev -4334.13682

PM7_Electronic_Energy_ev -32971.33688

PM7_Dipole_Debye 5.89018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.693

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 390.25

PM7_COSMO_Volue_cubic_ang 430.63

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 9.693

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -5.411

PM7_Electronigativity_ev 5.411

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 3.418837108827651

OPENEYE_Name 5-(3-chlorophenyl)-3-[(1~{R})-1-[[4-methyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]oxy]ethyl]isoxazole

SMILES c1cc(cc(c1)Cl)c2cc(no2)C(C)Oc3nnc(n3C)c4ccncc4

Canonical_SMILES Clc1cccc(c1)c1onc(c1)[C@H](Oc1nnc(n1C)c1ccncc1)C

InChI 1/C19H16ClN5O2/c1-12(16-11-17(27-24-16)14-4-3-5-15(20)10-14)26-19-23-22-18(25(19)2)13-6-8-21-9-7-13/h3-12H,1-2H3

InChI_3D 1S/C19H16ClN5O2/c1-12(16-11-17(27-24-16)14-4-3-5-15(20)10-14)26-19-23-22-18(25(19)2)13-6-8-21-9-7-13/h3-12H,1-2H3/t12-/m1/s1

AuxInfo 1/0/N:17,18,1,2,3,4,5,8,9,6,7,19,11,10,12,14,13,15,16,27,20,22,23,21,24,26,25/E:(6,7)(8,9)/rA:43cCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;s2d6;s4d5;d3s6;d7s10;s7;s11;;;;s14s17;s8d9;d14;d15;d16s22;s15s16s18;s13s21;s16s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;/rC:-3.2995,-8.3478,0;-2.8033,-7.4796,0;-4.3047,-8.3493,0;-.8675,.4975,0;.8675,.4975,0;-4.3072,-6.6143,0;-1.8073,-5.6453,0;-.8675,1.5027,0;.8675,1.5027,0;-3.302,-6.6128,0;;-4.8137,-7.4825,0;-2.802,-5.7468,0;-1.5986,-4.6658,0;0,-1,0;-.5006,-2.5382,0;.2298,-3.8553,0;-1.762,-1.2788,0;-.6844,-4.2605,0;0,2.0104,0;-2.4646,-4.1625,0;.811,-1.5877,0;.4998,-2.5429,0;-.8109,-1.5877,0;-3.2117,-4.8341,0;-1.0897,-3.3463,0;-5.8137,-7.484,0;-3.0483,-8.7801,0;-2.3033,-7.4789,0;-4.5528,-8.7834,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5566,-6.1809,0;-1.4733,-6.0174,0;-1.3012,1.7514,0;1.3012,1.7514,0;.0271,-3.3982,0;.4324,-4.3124,0;.6869,-3.6526,0;-1.6076,-.8032,0;-1.9165,-1.7543,0;-2.2376,-1.1243,0;-.4818,-4.7176,0;

Duplicates DB12644;DB17078

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12644.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12644.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12644.sdf

Formula	C₁₉H₁₆ClN₅O₂
MW	381.82
InChIKey	SXWHYTICXCLKDG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	4.3255
PSA	78.86
MR	100.808
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.85627
PM7_Total_Energy_ev	-4334.13682
PM7_Electronic_Energy_ev	-32971.33688
PM7_Dipole_Debye	5.89018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.693
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	390.25
PM7_COSMO_Volue_cubic_ang	430.63
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	9.693
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-5.411
PM7_Electronigativity_ev	5.411
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	3.418837108827651
OPENEYE_Name	5-(3-chlorophenyl)-3-[(1~{R})-1-[[4-methyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]oxy]ethyl]isoxazole
SMILES	c1cc(cc(c1)Cl)c2cc(no2)C(C)Oc3nnc(n3C)c4ccncc4
Canonical_SMILES	Clc1cccc(c1)c1onc(c1)[C@H](Oc1nnc(n1C)c1ccncc1)C
InChI	1/C19H16ClN5O2/c1-12(16-11-17(27-24-16)14-4-3-5-15(20)10-14)26-19-23-22-18(25(19)2)13-6-8-21-9-7-13/h3-12H,1-2H3
InChI_3D	1S/C19H16ClN5O2/c1-12(16-11-17(27-24-16)14-4-3-5-15(20)10-14)26-19-23-22-18(25(19)2)13-6-8-21-9-7-13/h3-12H,1-2H3/t12-/m1/s1
AuxInfo	1/0/N:17,18,1,2,3,4,5,8,9,6,7,19,11,10,12,14,13,15,16,27,20,22,23,21,24,26,25/E:(6,7)(8,9)/rA:43cCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;s2d6;s4d5;d3s6;d7s10;s7;s11;;;;s14s17;s8d9;d14;d15;d16s22;s15s16s18;s13s21;s16s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;/rC:-3.2995,-8.3478,0;-2.8033,-7.4796,0;-4.3047,-8.3493,0;-.8675,.4975,0;.8675,.4975,0;-4.3072,-6.6143,0;-1.8073,-5.6453,0;-.8675,1.5027,0;.8675,1.5027,0;-3.302,-6.6128,0;;-4.8137,-7.4825,0;-2.802,-5.7468,0;-1.5986,-4.6658,0;0,-1,0;-.5006,-2.5382,0;.2298,-3.8553,0;-1.762,-1.2788,0;-.6844,-4.2605,0;0,2.0104,0;-2.4646,-4.1625,0;.811,-1.5877,0;.4998,-2.5429,0;-.8109,-1.5877,0;-3.2117,-4.8341,0;-1.0897,-3.3463,0;-5.8137,-7.484,0;-3.0483,-8.7801,0;-2.3033,-7.4789,0;-4.5528,-8.7834,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5566,-6.1809,0;-1.4733,-6.0174,0;-1.3012,1.7514,0;1.3012,1.7514,0;.0271,-3.3982,0;.4324,-4.3124,0;.6869,-3.6526,0;-1.6076,-.8032,0;-1.9165,-1.7543,0;-2.2376,-1.1243,0;-.4818,-4.7176,0;
Duplicates	DB12644;DB17078
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12644.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12644.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12644.sdf