CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110501 (11348)

Formula C₁₆H₁₄Cl₂N₄

MW 333.22

InChIKey RYSKTLLXZVCHLP-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 5.05708

PSA 60.21

MR 90.9114

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.29066

PM7_Total_Energy_ev -3431.20702

PM7_Electronic_Energy_ev -24399.81161

PM7_Dipole_Debye 4.40103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.347

PM7_LUMO_Energy_ev -0.756

PM7_COSMO_Area_square_ang 343.46

PM7_COSMO_Volue_cubic_ang 386.84

PM7_Electron_Affinity_ev 0.756

PM7_Ionization_Energy_ev 9.347

PM7_Energy_Gap_ev 8.591

PM7_Global_Hardness_ev 4.2955

PM7_Global_Softness_ev 0.23280176929344662

PM7_Chemical_Potential_ev -5.0515

PM7_Electronigativity_ev 5.0515

PM7_Back_Donation_Energy_ev -1.073875

PM7_Electrophilicity_ev 2.9702772960074495

OPENEYE_Name 1-cyano-3-(3,5-dichlorophenyl)-2-[(1~{R})-1-phenylethyl]guanidine

SMILES C(#N)NC(=NC(c1ccccc1)C)Nc2cc(cc(c2)Cl)Cl

Canonical_SMILES N#CN/C(=N[C@@H](c1ccccc1)C)/Nc1cc(Cl)cc(c1)Cl

InChI 1/C16H14Cl2N4/c1-11(12-5-3-2-4-6-12)21-16(20-10-19)22-15-8-13(17)7-14(18)9-15/h2-9,11H,1H3,(H2,20,21,22)/f/h20,22H

InChI_3D 1S/C16H14Cl2N4/c1-11(12-5-3-2-4-6-12)21-16(20-10-19)22-15-8-13(17)7-14(18)9-15/h2-9,11H,1H3,(H2,20,21,22)/t11-/m1/s1

AuxInfo 1/1/N:15,2,3,4,5,6,9,7,8,1,16,10,12,13,11,14,21,22,17,19,18,20/E:(3,4)(5,6)(8,9)(13,14)(17,18)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;;d5s6;d7s8;s7d9;d8s9;;;s10s15;t1;w14s16;s1s14;s11s14;s12;s13;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s19;s20;/rC:2.5981,5.2604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8668,6.2616,0;-.0015,7.7656,0;-1.7365,7.7631,0;0,2.0104,0;0,6.7604,0;-1.735,6.7579,0;-.8697,8.272,0;.866,5.2604,0;-1,3.7604,0;0,3.7604,0;3.4641,5.7604,0;0,4.7604,0;1.7321,4.7604,0;.866,6.2604,0;-2.5996,6.2554,0;-.8711,9.272,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8661,5.7616,0;.4319,8.0149,0;-2.1706,8.0112,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;.5,3.7604,0;1.7321,4.2604,0;1.299,6.5104,0;

Duplicates CHEMBL110501;CHEMBL110551

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110501.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110501.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110501.sdf

Formula	C₁₆H₁₄Cl₂N₄
MW	333.22
InChIKey	RYSKTLLXZVCHLP-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	5.05708
PSA	60.21
MR	90.9114
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.29066
PM7_Total_Energy_ev	-3431.20702
PM7_Electronic_Energy_ev	-24399.81161
PM7_Dipole_Debye	4.40103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.347
PM7_LUMO_Energy_ev	-0.756
PM7_COSMO_Area_square_ang	343.46
PM7_COSMO_Volue_cubic_ang	386.84
PM7_Electron_Affinity_ev	0.756
PM7_Ionization_Energy_ev	9.347
PM7_Energy_Gap_ev	8.591
PM7_Global_Hardness_ev	4.2955
PM7_Global_Softness_ev	0.23280176929344662
PM7_Chemical_Potential_ev	-5.0515
PM7_Electronigativity_ev	5.0515
PM7_Back_Donation_Energy_ev	-1.073875
PM7_Electrophilicity_ev	2.9702772960074495
OPENEYE_Name	1-cyano-3-(3,5-dichlorophenyl)-2-[(1~{R})-1-phenylethyl]guanidine
SMILES	C(#N)NC(=NC(c1ccccc1)C)Nc2cc(cc(c2)Cl)Cl
Canonical_SMILES	N#CN/C(=N[C@@H](c1ccccc1)C)/Nc1cc(Cl)cc(c1)Cl
InChI	1/C16H14Cl2N4/c1-11(12-5-3-2-4-6-12)21-16(20-10-19)22-15-8-13(17)7-14(18)9-15/h2-9,11H,1H3,(H2,20,21,22)/f/h20,22H
InChI_3D	1S/C16H14Cl2N4/c1-11(12-5-3-2-4-6-12)21-16(20-10-19)22-15-8-13(17)7-14(18)9-15/h2-9,11H,1H3,(H2,20,21,22)/t11-/m1/s1
AuxInfo	1/1/N:15,2,3,4,5,6,9,7,8,1,16,10,12,13,11,14,21,22,17,19,18,20/E:(3,4)(5,6)(8,9)(13,14)(17,18)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;;d5s6;d7s8;s7d9;d8s9;;;s10s15;t1;w14s16;s1s14;s11s14;s12;s13;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s19;s20;/rC:2.5981,5.2604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8668,6.2616,0;-.0015,7.7656,0;-1.7365,7.7631,0;0,2.0104,0;0,6.7604,0;-1.735,6.7579,0;-.8697,8.272,0;.866,5.2604,0;-1,3.7604,0;0,3.7604,0;3.4641,5.7604,0;0,4.7604,0;1.7321,4.7604,0;.866,6.2604,0;-2.5996,6.2554,0;-.8711,9.272,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8661,5.7616,0;.4319,8.0149,0;-2.1706,8.0112,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;.5,3.7604,0;1.7321,4.2604,0;1.299,6.5104,0;
Duplicates	CHEMBL110501;CHEMBL110551
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110501.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110501.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110501.sdf