CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185182 (99840)

Formula C₁₈H₁₄N₄O₂

MW 318.33

InChIKey NDLIECNOSIXXSC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 2.7766

PSA 82.92

MR 93.7914

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.54542

PM7_Total_Energy_ev -3731.63662

PM7_Electronic_Energy_ev -25850.27034

PM7_Dipole_Debye 4.1231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -1.51

PM7_COSMO_Area_square_ang 347.94

PM7_COSMO_Volue_cubic_ang 370.1

PM7_Electron_Affinity_ev 1.51

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 7.262

PM7_Global_Hardness_ev 3.631

PM7_Global_Softness_ev 0.27540622418066646

PM7_Chemical_Potential_ev -5.141

PM7_Electronigativity_ev 5.141

PM7_Back_Donation_Energy_ev -0.90775

PM7_Electrophilicity_ev 3.639476865877169

OPENEYE_Name (2~{E},6~{E})-2,6-bis(phenylhydrazono)cyclohex-4-ene-1,3-dione

SMILES c1ccc(cc1)NN=c2ccc(=O)c(=NNc3ccccc3)c2=O

Canonical_SMILES O=C1C=C/C(=NNc2ccccc2)/C(=O)/C/1=N/Nc1ccccc1

InChI 1/C18H14N4O2/c23-16-12-11-15(21-19-13-7-3-1-4-8-13)18(24)17(16)22-20-14-9-5-2-6-10-14/h1-12,19-20H

InChI_3D 1S/C18H14N4O2/c23-16-12-11-15(21-19-13-7-3-1-4-8-13)18(24)17(16)22-20-14-9-5-2-6-10-14/h1-12,19-20H/b21-15+,22-17+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,17,16,18,21,22,19,20,23,24/E:(3,4)(5,6)(7,8)(9,10)/rA:38nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s13;;s14s16;s15s16;w15;w16;s11s19;s12s20;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s21;s22;/rC:;-6.0593,7.5463,0;-.8675,.4975,0;.8675,.4975,0;-5.1917,8.0437,0;-6.0681,6.5463,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3242,7.536,0;-5.2005,6.0386,0;0,2.0104,0;-4.3242,6.5308,0;.006,5.0104,0;.006,6.0105,0;-.866,4.5104,0;-1.7291,6.0155,0;-.8571,6.5155,0;-1.738,5.0104,0;-.866,3.5104,0;-2.5921,6.5206,0;0,3.0104,0;-3.4611,6.0257,0;-.8527,7.5155,0;-2.6055,4.513,0;0,-.5,0;-6.4908,7.7988,0;-1.3001,.2469,0;1.3001,.2469,0;-5.1895,8.5437,0;-6.5029,6.2995,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8904,7.7847,0;-5.2049,5.5386,0;.4386,4.7598,0;.4398,6.2592,0;.433,3.2604,0;-3.4641,5.5257,0;

Duplicates ChEBI185182

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185182.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185182.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185182.sdf

Formula	C₁₈H₁₄N₄O₂
MW	318.33
InChIKey	NDLIECNOSIXXSC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	2.7766
PSA	82.92
MR	93.7914
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.54542
PM7_Total_Energy_ev	-3731.63662
PM7_Electronic_Energy_ev	-25850.27034
PM7_Dipole_Debye	4.1231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-1.51
PM7_COSMO_Area_square_ang	347.94
PM7_COSMO_Volue_cubic_ang	370.1
PM7_Electron_Affinity_ev	1.51
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	7.262
PM7_Global_Hardness_ev	3.631
PM7_Global_Softness_ev	0.27540622418066646
PM7_Chemical_Potential_ev	-5.141
PM7_Electronigativity_ev	5.141
PM7_Back_Donation_Energy_ev	-0.90775
PM7_Electrophilicity_ev	3.639476865877169
OPENEYE_Name	(2~{E},6~{E})-2,6-bis(phenylhydrazono)cyclohex-4-ene-1,3-dione
SMILES	c1ccc(cc1)NN=c2ccc(=O)c(=NNc3ccccc3)c2=O
Canonical_SMILES	O=C1C=C/C(=NNc2ccccc2)/C(=O)/C/1=N/Nc1ccccc1
InChI	1/C18H14N4O2/c23-16-12-11-15(21-19-13-7-3-1-4-8-13)18(24)17(16)22-20-14-9-5-2-6-10-14/h1-12,19-20H
InChI_3D	1S/C18H14N4O2/c23-16-12-11-15(21-19-13-7-3-1-4-8-13)18(24)17(16)22-20-14-9-5-2-6-10-14/h1-12,19-20H/b21-15+,22-17+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,17,16,18,21,22,19,20,23,24/E:(3,4)(5,6)(7,8)(9,10)/rA:38nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s13;;s14s16;s15s16;w15;w16;s11s19;s12s20;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s21;s22;/rC:;-6.0593,7.5463,0;-.8675,.4975,0;.8675,.4975,0;-5.1917,8.0437,0;-6.0681,6.5463,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3242,7.536,0;-5.2005,6.0386,0;0,2.0104,0;-4.3242,6.5308,0;.006,5.0104,0;.006,6.0105,0;-.866,4.5104,0;-1.7291,6.0155,0;-.8571,6.5155,0;-1.738,5.0104,0;-.866,3.5104,0;-2.5921,6.5206,0;0,3.0104,0;-3.4611,6.0257,0;-.8527,7.5155,0;-2.6055,4.513,0;0,-.5,0;-6.4908,7.7988,0;-1.3001,.2469,0;1.3001,.2469,0;-5.1895,8.5437,0;-6.5029,6.2995,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8904,7.7847,0;-5.2049,5.5386,0;.4386,4.7598,0;.4398,6.2592,0;.433,3.2604,0;-3.4641,5.5257,0;
Duplicates	ChEBI185182
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185182.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185182.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185182.sdf