CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107786 (8335)

Formula C₂₀H₂₇ClN₄O

MW 374.91

InChIKey PSQXEYSWQHCNDE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.35

logP 4.5491

PSA 43.18

MR 106.657

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.92871

PM7_Total_Energy_ev -4124.78396

PM7_Electronic_Energy_ev -35717.7306

PM7_Dipole_Debye 1.81509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.791

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 408.83

PM7_COSMO_Volue_cubic_ang 470.65

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 7.791

PM7_Energy_Gap_ev 7.169

PM7_Global_Hardness_ev 3.5845

PM7_Global_Softness_ev 0.2789789370902497

PM7_Chemical_Potential_ev -4.2065

PM7_Electronigativity_ev 4.2065

PM7_Back_Donation_Energy_ev -0.896125

PM7_Electrophilicity_ev 2.468216243548612

OPENEYE_Name 5-(4-chloro-2-methoxy-phenyl)-~{N}-(dicyclopropylmethyl)-1-methyl-~{N}-propyl-1,2,4-triazol-3-amine

SMILES c1cc(cc(c1c2nc(nn2C)N(CCC)C(C3CC3)C4CC4)OC)Cl

Canonical_SMILES CCCN(C(C1CC1)C1CC1)c1nn(c(n1)c1ccc(cc1OC)Cl)C

InChI 1/C20H27ClN4O/c1-4-11-25(18(13-5-6-13)14-7-8-14)20-22-19(24(2)23-20)16-10-9-15(21)12-17(16)26-3/h9-10,12-14,18H,4-8,11H2,1-3H3

InChI_3D 1S/C20H27ClN4O/c1-4-11-25(18(13-5-6-13)14-7-8-14)20-22-19(24(2)23-20)16-10-9-15(21)12-17(16)26-3/h9-10,12-14,18H,4-8,11H2,1-3H3

AuxInfo 1/0/N:15,16,17,18,9,10,11,12,2,1,19,3,13,14,6,4,5,20,7,8,26,21,22,23,24,25/E:(5,6,7,8)(13,14)/rA:53nCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;;s9;;s11;s9s10;s11s12;;;;s15;s18;s13s14;d7s8;d8;s7s16s22;s8s19s20;s5s17;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:-1.1567,1.2873,0;-2.1128,1.5975,0;-2.6483,-.0528,0;-.9512,.3086,0;-1.6921,-.363,0;-2.8634,.9291,0;;1.308,-.9518,0;4.1119,-.2492,0;3.3937,.4466,0;4.5097,-4.0779,0;3.9498,-4.9065,0;3.1487,-.5249,0;3.5104,-4.0061,0;1.1114,-5.108,0;.8058,1.5908,0;-2.2243,-2.0113,0;1.5192,-4.1949,0;1.9271,-3.2819,0;3.3296,-2.2655,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;2.3349,-2.3688,0;-1.4824,-1.3407,0;-3.8146,1.2377,0;-.7847,1.6215,0;-2.2155,2.0869,0;-3.0187,-.3886,0;4.5168,.0442,0;4.3307,-.6987,0;2.9374,.651,0;3.6741,.8606,0;4.9662,-4.2819,0;4.6314,-3.593,0;3.5453,-5.2003,0;4.3093,-5.254,0;2.65,-.489,0;3.0297,-4.1437,0;.6549,-4.9041,0;1.5679,-5.3119,0;.9075,-5.5645,0;.3058,1.59,0;1.3058,1.5916,0;.805,2.0908,0;-2.5596,-1.6403,0;-1.889,-2.3822,0;-2.5952,-2.3465,0;1.9758,-4.3988,0;1.0627,-3.991,0;2.3836,-3.4858,0;1.4705,-3.078,0;3.8269,-2.2138,0;

Duplicates CHEMBL107786

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107786.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107786.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107786.sdf

Formula	C₂₀H₂₇ClN₄O
MW	374.91
InChIKey	PSQXEYSWQHCNDE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.35
logP	4.5491
PSA	43.18
MR	106.657
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.92871
PM7_Total_Energy_ev	-4124.78396
PM7_Electronic_Energy_ev	-35717.7306
PM7_Dipole_Debye	1.81509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.791
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	408.83
PM7_COSMO_Volue_cubic_ang	470.65
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	7.791
PM7_Energy_Gap_ev	7.169
PM7_Global_Hardness_ev	3.5845
PM7_Global_Softness_ev	0.2789789370902497
PM7_Chemical_Potential_ev	-4.2065
PM7_Electronigativity_ev	4.2065
PM7_Back_Donation_Energy_ev	-0.896125
PM7_Electrophilicity_ev	2.468216243548612
OPENEYE_Name	5-(4-chloro-2-methoxy-phenyl)-~{N}-(dicyclopropylmethyl)-1-methyl-~{N}-propyl-1,2,4-triazol-3-amine
SMILES	c1cc(cc(c1c2nc(nn2C)N(CCC)C(C3CC3)C4CC4)OC)Cl
Canonical_SMILES	CCCN(C(C1CC1)C1CC1)c1nn(c(n1)c1ccc(cc1OC)Cl)C
InChI	1/C20H27ClN4O/c1-4-11-25(18(13-5-6-13)14-7-8-14)20-22-19(24(2)23-20)16-10-9-15(21)12-17(16)26-3/h9-10,12-14,18H,4-8,11H2,1-3H3
InChI_3D	1S/C20H27ClN4O/c1-4-11-25(18(13-5-6-13)14-7-8-14)20-22-19(24(2)23-20)16-10-9-15(21)12-17(16)26-3/h9-10,12-14,18H,4-8,11H2,1-3H3
AuxInfo	1/0/N:15,16,17,18,9,10,11,12,2,1,19,3,13,14,6,4,5,20,7,8,26,21,22,23,24,25/E:(5,6,7,8)(13,14)/rA:53nCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;;s9;;s11;s9s10;s11s12;;;;s15;s18;s13s14;d7s8;d8;s7s16s22;s8s19s20;s5s17;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:-1.1567,1.2873,0;-2.1128,1.5975,0;-2.6483,-.0528,0;-.9512,.3086,0;-1.6921,-.363,0;-2.8634,.9291,0;;1.308,-.9518,0;4.1119,-.2492,0;3.3937,.4466,0;4.5097,-4.0779,0;3.9498,-4.9065,0;3.1487,-.5249,0;3.5104,-4.0061,0;1.1114,-5.108,0;.8058,1.5908,0;-2.2243,-2.0113,0;1.5192,-4.1949,0;1.9271,-3.2819,0;3.3296,-2.2655,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;2.3349,-2.3688,0;-1.4824,-1.3407,0;-3.8146,1.2377,0;-.7847,1.6215,0;-2.2155,2.0869,0;-3.0187,-.3886,0;4.5168,.0442,0;4.3307,-.6987,0;2.9374,.651,0;3.6741,.8606,0;4.9662,-4.2819,0;4.6314,-3.593,0;3.5453,-5.2003,0;4.3093,-5.254,0;2.65,-.489,0;3.0297,-4.1437,0;.6549,-4.9041,0;1.5679,-5.3119,0;.9075,-5.5645,0;.3058,1.59,0;1.3058,1.5916,0;.805,2.0908,0;-2.5596,-1.6403,0;-1.889,-2.3822,0;-2.5952,-2.3465,0;1.9758,-4.3988,0;1.0627,-3.991,0;2.3836,-3.4858,0;1.4705,-3.078,0;3.8269,-2.2138,0;
Duplicates	CHEMBL107786
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107786.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107786.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107786.sdf