CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39315 (12706)

Formula C₁₄H₈Cl₂N₄

MW 303.15

InChIKey UXADOQPNKNTIHB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.21

logP 3.9074

PSA 51.56

MR 78.514

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.79894

PM7_Total_Energy_ev -3103.12817

PM7_Electronic_Energy_ev -19871.38478

PM7_Dipole_Debye 3.24418

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.866

PM7_LUMO_Energy_ev -2.041

PM7_COSMO_Area_square_ang 293.81

PM7_COSMO_Volue_cubic_ang 320.04

PM7_Electron_Affinity_ev 2.041

PM7_Ionization_Energy_ev 9.866

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -5.9535

PM7_Electronigativity_ev 5.9535

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 4.529605399361023

OPENEYE_Name 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine

SMILES c1ccc(c(c1)c2nnc(nn2)c3ccccc3Cl)Cl

Canonical_SMILES Clc1ccccc1c1nnc(nn1)c1ccccc1Cl

InChI 1/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H

InChI_3D 1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,19,20,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/rA:28nCCCCCCCCCCCCCCNNNNClClHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;d13;s13;d14s15;s14d16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:-2.5937,-1.5103,0;2.6025,3.5028,0;-3.4634,-1.0166,0;3.47,3.0053,0;-1.7284,-1.0089,0;1.735,3.0053,0;-3.4678,-.0114,0;3.47,2.0001,0;-1.7328,-.0038,0;1.735,2.0001,0;-2.6025,.5001,0;2.6025,1.4924,0;-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.6069,1.5001,0;2.6025,.4924,0;-2.5915,-2.0103,0;2.6025,4.0028,0;-3.8949,-1.2691,0;3.9026,3.256,0;-1.2946,-1.2577,0;1.3023,3.256,0;-3.9026,.2354,0;3.9037,1.7514,0;

Duplicates ChEBI39315

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39315.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39315.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39315.sdf

Formula	C₁₄H₈Cl₂N₄
MW	303.15
InChIKey	UXADOQPNKNTIHB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.21
logP	3.9074
PSA	51.56
MR	78.514
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.79894
PM7_Total_Energy_ev	-3103.12817
PM7_Electronic_Energy_ev	-19871.38478
PM7_Dipole_Debye	3.24418
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.866
PM7_LUMO_Energy_ev	-2.041
PM7_COSMO_Area_square_ang	293.81
PM7_COSMO_Volue_cubic_ang	320.04
PM7_Electron_Affinity_ev	2.041
PM7_Ionization_Energy_ev	9.866
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-5.9535
PM7_Electronigativity_ev	5.9535
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	4.529605399361023
OPENEYE_Name	3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine
SMILES	c1ccc(c(c1)c2nnc(nn2)c3ccccc3Cl)Cl
Canonical_SMILES	Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
InChI	1/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H
InChI_3D	1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,19,20,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/rA:28nCCCCCCCCCCCCCCNNNNClClHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;d13;s13;d14s15;s14d16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:-2.5937,-1.5103,0;2.6025,3.5028,0;-3.4634,-1.0166,0;3.47,3.0053,0;-1.7284,-1.0089,0;1.735,3.0053,0;-3.4678,-.0114,0;3.47,2.0001,0;-1.7328,-.0038,0;1.735,2.0001,0;-2.6025,.5001,0;2.6025,1.4924,0;-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.6069,1.5001,0;2.6025,.4924,0;-2.5915,-2.0103,0;2.6025,4.0028,0;-3.8949,-1.2691,0;3.9026,3.256,0;-1.2946,-1.2577,0;1.3023,3.256,0;-3.9026,.2354,0;3.9037,1.7514,0;
Duplicates	ChEBI39315
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39315.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39315.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39315.sdf