CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111781 (12868)

Formula C₂₀H₁₇Cl₂N₅O₂

MW 430.29

InChIKey DDDSHAXAGFNKCQ-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 4.44076

PSA 113.46

MR 110.818

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.12384

PM7_Total_Energy_ev -4739.3401

PM7_Electronic_Energy_ev -39431.35229

PM7_Dipole_Debye 7.0865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.387

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 404.93

PM7_COSMO_Volue_cubic_ang 487.03

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 9.387

PM7_Energy_Gap_ev 8.418

PM7_Global_Hardness_ev 4.209

PM7_Global_Softness_ev 0.23758612497030174

PM7_Chemical_Potential_ev -5.178

PM7_Electronigativity_ev 5.178

PM7_Back_Donation_Energy_ev -1.05225

PM7_Electrophilicity_ev 3.18504205274412

OPENEYE_Name 1-cyano-2-[(3~{S},4~{R})-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]-3-(3,4-dichlorophenyl)guanidine

SMILES C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)N=C(NC#N)Nc3ccc(c(c3)Cl)Cl

Canonical_SMILES N#CN/C(=N[C@@H]1c2cc(C#N)ccc2OC([C@H]1O)(C)C)/Nc1ccc(c(c1)Cl)Cl

InChI 1/C20H17Cl2N5O2/c1-20(2)18(28)17(13-7-11(9-23)3-6-16(13)29-20)27-19(25-10-24)26-12-4-5-14(21)15(22)8-12/h3-8,17-18,28H,1-2H3,(H2,25,26,27)/f/h25-26H

InChI_3D 1S/C20H17Cl2N5O2/c1-20(2)18(28)17(13-7-11(9-23)3-6-16(13)29-20)27-19(25-10-24)26-12-4-5-14(21)15(22)8-12/h3-8,17-18,28H,1-2H3,(H2,25,26,27)/t17-,18+/m1/s1

AuxInfo 1/1/N:19,20,3,4,6,5,7,8,1,2,9,11,10,13,14,12,16,17,15,18,28,29,21,22,24,25,23,27,26/E:(1,2)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;;;s1s3d7;s7;s4d8;s5d10;s6;s8d13;;s10;s16;s17;s18;s18;t1;t2;w15s16;s2s15;s11s15;s12s18;s17;s13;s14;s3;s4;s5;s6;s7;s8;s16;s17;s19;s19;s19;s20;s20;s20;s24;s25;s27;/rC:-.8653,-.5013,0;2.0478,-3.8951,0;0,1.0057,0;5.3503,-2.4454,0;.868,1.5138,0;6.3349,-2.2706,0;.868,-.4978,0;5.6487,-4.1547,0;;1.736,-.0012,0;5.0039,-3.3835,0;1.7374,1.0057,0;6.9797,-3.0418,0;6.6399,-3.9877,0;3.3782,-2.786,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-1.7306,-1.0025,0;1.7028,-4.8337,0;3.7232,-1.8474,0;2.3928,-2.9565,0;4.0185,-3.554,0;2.6052,1.5109,0;3.8152,-.9444,0;7.9643,-2.8669,0;7.2813,-4.7549,0;-.4338,1.2544,0;5.0295,-2.0618,0;.8678,2.0138,0;6.5061,-1.8008,0;.8677,-.9978,0;5.4755,-4.6237,0;2.2803,-.8855,0;3.9687,.0821,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;2.0727,-2.5724,0;3.846,-4.0233,0;3.4926,-1.3264,0;

Duplicates CHEMBL111781

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111781.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111781.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111781.sdf

Formula	C₂₀H₁₇Cl₂N₅O₂
MW	430.29
InChIKey	DDDSHAXAGFNKCQ-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	4.44076
PSA	113.46
MR	110.818
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.12384
PM7_Total_Energy_ev	-4739.3401
PM7_Electronic_Energy_ev	-39431.35229
PM7_Dipole_Debye	7.0865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.387
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	404.93
PM7_COSMO_Volue_cubic_ang	487.03
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	9.387
PM7_Energy_Gap_ev	8.418
PM7_Global_Hardness_ev	4.209
PM7_Global_Softness_ev	0.23758612497030174
PM7_Chemical_Potential_ev	-5.178
PM7_Electronigativity_ev	5.178
PM7_Back_Donation_Energy_ev	-1.05225
PM7_Electrophilicity_ev	3.18504205274412
OPENEYE_Name	1-cyano-2-[(3~{S},4~{R})-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]-3-(3,4-dichlorophenyl)guanidine
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)N=C(NC#N)Nc3ccc(c(c3)Cl)Cl
Canonical_SMILES	N#CN/C(=N[C@@H]1c2cc(C#N)ccc2OC([C@H]1O)(C)C)/Nc1ccc(c(c1)Cl)Cl
InChI	1/C20H17Cl2N5O2/c1-20(2)18(28)17(13-7-11(9-23)3-6-16(13)29-20)27-19(25-10-24)26-12-4-5-14(21)15(22)8-12/h3-8,17-18,28H,1-2H3,(H2,25,26,27)/f/h25-26H
InChI_3D	1S/C20H17Cl2N5O2/c1-20(2)18(28)17(13-7-11(9-23)3-6-16(13)29-20)27-19(25-10-24)26-12-4-5-14(21)15(22)8-12/h3-8,17-18,28H,1-2H3,(H2,25,26,27)/t17-,18+/m1/s1
AuxInfo	1/1/N:19,20,3,4,6,5,7,8,1,2,9,11,10,13,14,12,16,17,15,18,28,29,21,22,24,25,23,27,26/E:(1,2)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;;;s1s3d7;s7;s4d8;s5d10;s6;s8d13;;s10;s16;s17;s18;s18;t1;t2;w15s16;s2s15;s11s15;s12s18;s17;s13;s14;s3;s4;s5;s6;s7;s8;s16;s17;s19;s19;s19;s20;s20;s20;s24;s25;s27;/rC:-.8653,-.5013,0;2.0478,-3.8951,0;0,1.0057,0;5.3503,-2.4454,0;.868,1.5138,0;6.3349,-2.2706,0;.868,-.4978,0;5.6487,-4.1547,0;;1.736,-.0012,0;5.0039,-3.3835,0;1.7374,1.0057,0;6.9797,-3.0418,0;6.6399,-3.9877,0;3.3782,-2.786,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-1.7306,-1.0025,0;1.7028,-4.8337,0;3.7232,-1.8474,0;2.3928,-2.9565,0;4.0185,-3.554,0;2.6052,1.5109,0;3.8152,-.9444,0;7.9643,-2.8669,0;7.2813,-4.7549,0;-.4338,1.2544,0;5.0295,-2.0618,0;.8678,2.0138,0;6.5061,-1.8008,0;.8677,-.9978,0;5.4755,-4.6237,0;2.2803,-.8855,0;3.9687,.0821,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;2.0727,-2.5724,0;3.846,-4.0233,0;3.4926,-1.3264,0;
Duplicates	CHEMBL111781
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111781.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111781.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111781.sdf