CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13767 (11551)

Formula C₁₆H₁₃ClN₆

MW 324.77

InChIKey XLMPPFTZALNBFS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 2.8509

PSA 61.42

MR 87.616

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.44289

PM7_Total_Energy_ev -3521.17545

PM7_Electronic_Energy_ev -26009.16554

PM7_Dipole_Debye 2.97257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.43

PM7_LUMO_Energy_ev -1.103

PM7_COSMO_Area_square_ang 328.96

PM7_COSMO_Volue_cubic_ang 368.01

PM7_Electron_Affinity_ev 1.103

PM7_Ionization_Energy_ev 9.43

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -5.2665

PM7_Electronigativity_ev 5.2665

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 3.330854119130539

OPENEYE_Name 6-[(~{S})-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methyl-benzotriazole

SMILES c1cc2c(cc1C(c3ccc(cc3)Cl)n4cncn4)n(nn2)C

Canonical_SMILES Clc1ccc(cc1)[C@@H](c1ccc2c(c1)n(C)nn2)n1ncnc1

InChI 1/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3

InChI_3D 1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3/t16-/m0/s1

AuxInfo 1/0/N:15,2,3,1,5,6,4,7,8,9,10,11,14,12,13,16,23,17,18,19,20,22,21/E:(2,3)(5,6)/rA:36cCCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s2d3;s1d7;s4;s7d12;s5d6;;s10s11;s8d9;d8;s12;d19;s9s16s18;s13s15s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;/rC:;-3.2487,1.8688,0;-2.3856,3.3739,0;.868,-.4979,0;-4.1207,2.3689,0;-3.2576,3.874,0;.868,1.5137,0;-.312,4.9812,0;.3469,3.5038,0;-2.3856,2.3739,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;-4.1295,3.374,0;3.0028,2.2678,0;-1.5181,1.8764,0;.556,4.4817,0;-1.057,4.3118,0;2.6938,-.3126,0;3.2858,.5022,0;-.6475,3.3945,0;2.6938,1.3168,0;-4.997,3.8715,0;-.4327,-.2506,0;-3.2465,1.3688,0;-1.9529,3.6245,0;.8677,-.9979,0;-4.5522,2.1163,0;-3.2575,4.374,0;.868,2.0137,0;-.3644,5.4785,0;.6821,3.1329,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;-1.7668,1.4426,0;

Duplicates DB13767

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13767.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13767.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13767.sdf

Formula	C₁₆H₁₃ClN₆
MW	324.77
InChIKey	XLMPPFTZALNBFS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	2.8509
PSA	61.42
MR	87.616
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.44289
PM7_Total_Energy_ev	-3521.17545
PM7_Electronic_Energy_ev	-26009.16554
PM7_Dipole_Debye	2.97257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.43
PM7_LUMO_Energy_ev	-1.103
PM7_COSMO_Area_square_ang	328.96
PM7_COSMO_Volue_cubic_ang	368.01
PM7_Electron_Affinity_ev	1.103
PM7_Ionization_Energy_ev	9.43
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-5.2665
PM7_Electronigativity_ev	5.2665
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	3.330854119130539
OPENEYE_Name	6-[(~{S})-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methyl-benzotriazole
SMILES	c1cc2c(cc1C(c3ccc(cc3)Cl)n4cncn4)n(nn2)C
Canonical_SMILES	Clc1ccc(cc1)[C@@H](c1ccc2c(c1)n(C)nn2)n1ncnc1
InChI	1/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3
InChI_3D	1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3/t16-/m0/s1
AuxInfo	1/0/N:15,2,3,1,5,6,4,7,8,9,10,11,14,12,13,16,23,17,18,19,20,22,21/E:(2,3)(5,6)/rA:36cCCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s2d3;s1d7;s4;s7d12;s5d6;;s10s11;s8d9;d8;s12;d19;s9s16s18;s13s15s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;/rC:;-3.2487,1.8688,0;-2.3856,3.3739,0;.868,-.4979,0;-4.1207,2.3689,0;-3.2576,3.874,0;.868,1.5137,0;-.312,4.9812,0;.3469,3.5038,0;-2.3856,2.3739,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;-4.1295,3.374,0;3.0028,2.2678,0;-1.5181,1.8764,0;.556,4.4817,0;-1.057,4.3118,0;2.6938,-.3126,0;3.2858,.5022,0;-.6475,3.3945,0;2.6938,1.3168,0;-4.997,3.8715,0;-.4327,-.2506,0;-3.2465,1.3688,0;-1.9529,3.6245,0;.8677,-.9979,0;-4.5522,2.1163,0;-3.2575,4.374,0;.868,2.0137,0;-.3644,5.4785,0;.6821,3.1329,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;-1.7668,1.4426,0;
Duplicates	DB13767
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13767.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13767.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13767.sdf