CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34193 (10748)

Formula C₁₈H₁₉Cl₂N₃O₂

MW 380.27

InChIKey JRQFCUCILBFUNR-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 5.3926

PSA 65.26

MR 102.398

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.37518

PM7_Total_Energy_ev -4149.05457

PM7_Electronic_Energy_ev -31332.92864

PM7_Dipole_Debye 2.06917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.251

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 379.44

PM7_COSMO_Volue_cubic_ang 441.31

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 8.251

PM7_Energy_Gap_ev 7.489

PM7_Global_Hardness_ev 3.7445

PM7_Global_Softness_ev 0.2670583522499666

PM7_Chemical_Potential_ev -4.5065

PM7_Electronigativity_ev 4.5065

PM7_Back_Donation_Energy_ev -0.936125

PM7_Electrophilicity_ev 2.7117829149419146

OPENEYE_Name 2-[(~{E})-[4-[bis(2-chloroethyl)amino]-2-methyl-phenyl]azo]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)N=Nc2ccc(cc2C)N(CCCl)CCCl

Canonical_SMILES ClCCN(c1ccc(c(c1)C)/N=N/c1ccccc1C(=O)O)CCCl

InChI 1/C18H19Cl2N3O2/c1-13-12-14(23(10-8-19)11-9-20)6-7-16(13)21-22-17-5-3-2-4-15(17)18(24)25/h2-7,12H,8-11H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C18H19Cl2N3O2/c1-13-12-14(23(10-8-19)11-9-20)6-7-16(13)21-22-17-5-3-2-4-15(17)18(24)25/h2-7,12H,8-11H2,1H3,(H,24,25)/b22-21+

AuxInfo 1/1/N:14,1,2,3,4,6,5,17,18,15,16,7,9,12,8,11,10,13,24,25,20,19,21,22,23/E:(8,9)(10,11)(19,20)(24,25)/F:14,1,2,3,4,6,5,17,18,15,16,7,9,12,8,11,10,13,24,25,20,19,21,23,22/E:(8,9)(10,11)(19,20)/rA:44nCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s8;s9;;;s15;s16;s10;s11w19;s12s15s16;d13;s13;s17;s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-1.7335,5.0079,0;-1.7335,6.0131,0;.0015,6.0131,0;.8675,1.5027,0;.0015,5.0079,0;0,2.0104,0;-.866,4.5104,0;-.866,6.5208,0;1.735,2.0001,0;.8668,4.5066,0;-1.7321,8.0208,0;0,8.0208,0;-2.5981,8.5208,0;.866,8.5208,0;0,3.0104,0;-.866,3.5104,0;-.866,7.5208,0;2.5995,1.4976,0;1.7379,3.0001,0;-3.4641,9.0208,0;1.7321,9.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.1662,4.7573,0;-2.1673,6.2618,0;.4352,6.2618,0;.6161,4.074,0;1.1174,4.9393,0;1.2994,4.256,0;-1.4821,8.4538,0;-1.9821,7.5878,0;.25,7.5878,0;-.25,8.4538,0;-2.3481,8.9538,0;-2.8481,8.0878,0;1.116,8.0878,0;.616,8.9538,0;2.1717,3.2489,0;

Duplicates ChEBI34193

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34193.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34193.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34193.sdf

Formula	C₁₈H₁₉Cl₂N₃O₂
MW	380.27
InChIKey	JRQFCUCILBFUNR-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	5.3926
PSA	65.26
MR	102.398
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.37518
PM7_Total_Energy_ev	-4149.05457
PM7_Electronic_Energy_ev	-31332.92864
PM7_Dipole_Debye	2.06917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.251
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	379.44
PM7_COSMO_Volue_cubic_ang	441.31
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	8.251
PM7_Energy_Gap_ev	7.489
PM7_Global_Hardness_ev	3.7445
PM7_Global_Softness_ev	0.2670583522499666
PM7_Chemical_Potential_ev	-4.5065
PM7_Electronigativity_ev	4.5065
PM7_Back_Donation_Energy_ev	-0.936125
PM7_Electrophilicity_ev	2.7117829149419146
OPENEYE_Name	2-[(~{E})-[4-[bis(2-chloroethyl)amino]-2-methyl-phenyl]azo]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)N=Nc2ccc(cc2C)N(CCCl)CCCl
Canonical_SMILES	ClCCN(c1ccc(c(c1)C)/N=N/c1ccccc1C(=O)O)CCCl
InChI	1/C18H19Cl2N3O2/c1-13-12-14(23(10-8-19)11-9-20)6-7-16(13)21-22-17-5-3-2-4-15(17)18(24)25/h2-7,12H,8-11H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C18H19Cl2N3O2/c1-13-12-14(23(10-8-19)11-9-20)6-7-16(13)21-22-17-5-3-2-4-15(17)18(24)25/h2-7,12H,8-11H2,1H3,(H,24,25)/b22-21+
AuxInfo	1/1/N:14,1,2,3,4,6,5,17,18,15,16,7,9,12,8,11,10,13,24,25,20,19,21,22,23/E:(8,9)(10,11)(19,20)(24,25)/F:14,1,2,3,4,6,5,17,18,15,16,7,9,12,8,11,10,13,24,25,20,19,21,23,22/E:(8,9)(10,11)(19,20)/rA:44nCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s8;s9;;;s15;s16;s10;s11w19;s12s15s16;d13;s13;s17;s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-1.7335,5.0079,0;-1.7335,6.0131,0;.0015,6.0131,0;.8675,1.5027,0;.0015,5.0079,0;0,2.0104,0;-.866,4.5104,0;-.866,6.5208,0;1.735,2.0001,0;.8668,4.5066,0;-1.7321,8.0208,0;0,8.0208,0;-2.5981,8.5208,0;.866,8.5208,0;0,3.0104,0;-.866,3.5104,0;-.866,7.5208,0;2.5995,1.4976,0;1.7379,3.0001,0;-3.4641,9.0208,0;1.7321,9.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.1662,4.7573,0;-2.1673,6.2618,0;.4352,6.2618,0;.6161,4.074,0;1.1174,4.9393,0;1.2994,4.256,0;-1.4821,8.4538,0;-1.9821,7.5878,0;.25,7.5878,0;-.25,8.4538,0;-2.3481,8.9538,0;-2.8481,8.0878,0;1.116,8.0878,0;.616,8.9538,0;2.1717,3.2489,0;
Duplicates	ChEBI34193
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34193.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34193.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34193.sdf