CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9848 (4516)

Formula C₁₃H₁₂Cl₂N₆O

MW 339.18

InChIKey CMGCKUPKNSSPER-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 1.7644

PSA 81.65

MR 80.8128

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.57147

PM7_Total_Energy_ev -3702.17608

PM7_Electronic_Energy_ev -27248.09396

PM7_Dipole_Debye 3.56612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.252

PM7_LUMO_Energy_ev -1.126

PM7_COSMO_Area_square_ang 299.22

PM7_COSMO_Volue_cubic_ang 368.28

PM7_Electron_Affinity_ev 1.126

PM7_Ionization_Energy_ev 10.252

PM7_Energy_Gap_ev 9.126

PM7_Global_Hardness_ev 4.563

PM7_Global_Softness_ev 0.21915406530791146

PM7_Chemical_Potential_ev -5.689

PM7_Electronigativity_ev 5.689

PM7_Back_Donation_Energy_ev -1.14075

PM7_Electrophilicity_ev 3.5464300898531667

OPENEYE_Name 2-(2,4-dichlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol

SMILES c1cc(cc(c1C(Cn2cncn2)(Cn3cncn3)O)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)C(Cn1cncn1)(Cn1cncn1)O

InChI 1/C13H12Cl2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2

InChI_3D 1S/C13H12Cl2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2

AuxInfo 1/0/N:2,1,3,11,12,4,5,6,7,9,8,10,13,21,22,14,15,16,17,18,19,20/E:(4,5)(6,7)(8,9)(16,17)(18,19)(20,21)/rA:34nCCCCCCCCCCCCCNNNNNNOClClHHHHHHHHHHHH/rB:d1;;;;;;s1;s2d3;s3d8;;;s8s11s12;s4d6;s5d7;d4;d5;s6s11s16;s7s12s17;s13;s9;s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s20;/rC:1.7449,4.418,0;2.745,4.4196,0;2.7527,2.6845,0;;-1.0075,7.0852,0;-1.308,.9518,0;.3005,6.1334,0;1.2462,3.5453,0;3.2514,3.5573,0;1.7476,2.6741,0;-.5022,2.5426,0;-.5053,4.5426,0;-.5038,3.5426,0;-1.0015,0,0;-.006,7.0852,0;.3118,.9518,0;-1.3193,6.1334,0;-.5007,1.5426,0;-.5068,5.5426,0;-1.5038,3.5411,0;4.2513,3.5632,0;1.2515,1.8058,0;1.4936,4.8503,0;2.993,4.8537,0;3.0059,2.2534,0;.2934,-.4049,0;-1.3009,7.4901,0;-1.7836,1.1061,0;.7761,5.9791,0;-.0022,2.5434,0;-1.0022,2.5418,0;-1.0053,4.5418,0;-.0053,4.5434,0;-1.7531,3.1077,0;

Duplicates ChEBI9848

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9848.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9848.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9848.sdf

Formula	C₁₃H₁₂Cl₂N₆O
MW	339.18
InChIKey	CMGCKUPKNSSPER-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	1.7644
PSA	81.65
MR	80.8128
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.57147
PM7_Total_Energy_ev	-3702.17608
PM7_Electronic_Energy_ev	-27248.09396
PM7_Dipole_Debye	3.56612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.252
PM7_LUMO_Energy_ev	-1.126
PM7_COSMO_Area_square_ang	299.22
PM7_COSMO_Volue_cubic_ang	368.28
PM7_Electron_Affinity_ev	1.126
PM7_Ionization_Energy_ev	10.252
PM7_Energy_Gap_ev	9.126
PM7_Global_Hardness_ev	4.563
PM7_Global_Softness_ev	0.21915406530791146
PM7_Chemical_Potential_ev	-5.689
PM7_Electronigativity_ev	5.689
PM7_Back_Donation_Energy_ev	-1.14075
PM7_Electrophilicity_ev	3.5464300898531667
OPENEYE_Name	2-(2,4-dichlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
SMILES	c1cc(cc(c1C(Cn2cncn2)(Cn3cncn3)O)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)C(Cn1cncn1)(Cn1cncn1)O
InChI	1/C13H12Cl2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
InChI_3D	1S/C13H12Cl2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
AuxInfo	1/0/N:2,1,3,11,12,4,5,6,7,9,8,10,13,21,22,14,15,16,17,18,19,20/E:(4,5)(6,7)(8,9)(16,17)(18,19)(20,21)/rA:34nCCCCCCCCCCCCCNNNNNNOClClHHHHHHHHHHHH/rB:d1;;;;;;s1;s2d3;s3d8;;;s8s11s12;s4d6;s5d7;d4;d5;s6s11s16;s7s12s17;s13;s9;s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s20;/rC:1.7449,4.418,0;2.745,4.4196,0;2.7527,2.6845,0;;-1.0075,7.0852,0;-1.308,.9518,0;.3005,6.1334,0;1.2462,3.5453,0;3.2514,3.5573,0;1.7476,2.6741,0;-.5022,2.5426,0;-.5053,4.5426,0;-.5038,3.5426,0;-1.0015,0,0;-.006,7.0852,0;.3118,.9518,0;-1.3193,6.1334,0;-.5007,1.5426,0;-.5068,5.5426,0;-1.5038,3.5411,0;4.2513,3.5632,0;1.2515,1.8058,0;1.4936,4.8503,0;2.993,4.8537,0;3.0059,2.2534,0;.2934,-.4049,0;-1.3009,7.4901,0;-1.7836,1.1061,0;.7761,5.9791,0;-.0022,2.5434,0;-1.0022,2.5418,0;-1.0053,4.5418,0;-.0053,4.5434,0;-1.7531,3.1077,0;
Duplicates	ChEBI9848
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9848.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9848.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9848.sdf