CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104709_p7 (4902)

Formula C₂₇H₃₆ClN₆O₃S

MW 560.13

InChIKey WRVCPESNJASCTC-SGLRMRAPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.78

logP 5.0733

PSA 138.49

MR 162.3

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.00601

PM7_Total_Energy_ev -6241.3329

PM7_Electronic_Energy_ev -66372.7968

PM7_Dipole_Debye 7.59703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.039

PM7_LUMO_Energy_ev -3.454

PM7_COSMO_Area_square_ang 493.57

PM7_COSMO_Volue_cubic_ang 688.67

PM7_Electron_Affinity_ev 3.454

PM7_Ionization_Energy_ev 11.039

PM7_Energy_Gap_ev 7.585

PM7_Global_Hardness_ev 3.7925

PM7_Global_Softness_ev 0.26367831245880025

PM7_Chemical_Potential_ev -7.2465

PM7_Electronigativity_ev 7.2465

PM7_Back_Donation_Energy_ev -0.948125

PM7_Electrophilicity_ev 6.923106427158866

OPENEYE_Name 2-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-yl]ethylsulfanyl]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-4,6-diamine

SMILES c1ccc(c(c1)CN2CC[NH+](CC2)CCSc3nc(c(c(n3)N)Cc4cc(c(c(c4)OC)OC)OC)N)Cl

Canonical_SMILES COc1cc(Cc2c(N)nc(nc2N)SCC[NH+]2CCN(CC2)Cc2ccccc2Cl)cc(c1OC)OC

InChI 1/C27H35ClN6O3S/c1-35-22-15-18(16-23(36-2)24(22)37-3)14-20-25(29)31-27(32-26(20)30)38-13-12-33-8-10-34(11-9-33)17-19-6-4-5-7-21(19)28/h4-7,15-16H,8-14,17H2,1-3H3,(H4,29,30,31,32)/p+1/fC27H36ClN6O3S/h33H,29-30H2/q+1

InChI_3D 1S/C27H35ClN6O3S/c1-35-22-15-18(16-23(36-2)24(22)37-3)14-20-25(29)31-27(32-26(20)30)38-13-12-33-8-10-34(11-9-33)17-19-6-4-5-7-21(19)28/h4-7,15-16H,8-14,17H2,1-3H3,(H4,29,30,31,32)/p+1

AuxInfo 1/1/N:21,22,23,1,2,3,4,19,20,17,18,26,27,24,5,6,25,8,7,9,13,10,11,12,14,15,16,38,32,33,28,29,31,30,34,35,36,37/E:(1,2)(8,9)(10,11)(15,16)(22,23)(25,26)(29,30)(31,32)(35,36)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;;s5;d6;d10s11;d4s7;d9;s9;;;;s17;s18;;;;s8s9;s7;;s26;s14d16;d15s16;s17s18s25;s19s20s26;s14;s15;s10s21;s11s22;s12s23;s16s27;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;s32;s33;s33;s31;/rC:5.51,10.0203,0;6.495,9.8477,0;4.8635,9.2573,0;6.837,8.9025,0;-2.596,-.5011,0;-1.7264,-2.0024,0;5.2056,8.3121,0;-1.7307,-1.0024,0;;-3.4658,-1.0049,0;-2.5962,-2.5062,0;-3.4703,-2.01,0;6.1941,8.1299,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.2527,5.8459,0;2.9292,6.9673,0;3.603,5.079,0;2.2794,6.2005,0;-4.3295,.4965,0;-1.7237,-4.0025,0;-5.2024,-2.0124,0;-.8653,-.5012,0;4.5591,7.5492,0;2.608,3.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;3.9126,6.7862,0;2.6131,5.2526,0;-.8675,1.5026,0;.8674,-1.4976,0;-4.331,-.5035,0;-2.5919,-3.5062,0;-4.3357,-2.5112,0;2.6023,1.5026,0;6.5343,7.1896,0;5.3399,10.4905,0;6.8166,10.2306,0;4.3714,9.3458,0;7.3295,8.8162,0;-2.5959,-.0011,0;-1.2927,-2.2512,0;4.6865,6.0946,0;4.5726,5.4616,0;2.4976,7.2198,0;3.1033,7.436,0;4.0352,4.8278,0;3.4315,4.6093,0;1.8442,5.9543,0;1.9606,6.5857,0;-3.8295,.4957,0;-4.8295,.4973,0;-4.3287,.9965,0;-1.4756,-3.5684,0;-1.9718,-4.4365,0;-1.2896,-4.2506,0;-4.953,-1.579,0;-5.4518,-2.4458,0;-5.6357,-1.763,0;-.6147,-.9339,0;-1.1159,-.0685,0;4.9406,7.2259,0;4.1776,7.8724,0;2.108,3.504,0;3.108,3.5011,0;3.1052,2.5011,0;2.1052,2.504,0;-.8689,2.0026,0;-1.2998,1.2513,0;1.3004,-1.7476,0;.4344,-1.7476,0;2.1201,5.1691,0;

Duplicates CHEMBL104709_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104709_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104709_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104709_p7.sdf

Formula	C₂₇H₃₆ClN₆O₃S
MW	560.13
InChIKey	WRVCPESNJASCTC-SGLRMRAPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.78
logP	5.0733
PSA	138.49
MR	162.3
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.00601
PM7_Total_Energy_ev	-6241.3329
PM7_Electronic_Energy_ev	-66372.7968
PM7_Dipole_Debye	7.59703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.039
PM7_LUMO_Energy_ev	-3.454
PM7_COSMO_Area_square_ang	493.57
PM7_COSMO_Volue_cubic_ang	688.67
PM7_Electron_Affinity_ev	3.454
PM7_Ionization_Energy_ev	11.039
PM7_Energy_Gap_ev	7.585
PM7_Global_Hardness_ev	3.7925
PM7_Global_Softness_ev	0.26367831245880025
PM7_Chemical_Potential_ev	-7.2465
PM7_Electronigativity_ev	7.2465
PM7_Back_Donation_Energy_ev	-0.948125
PM7_Electrophilicity_ev	6.923106427158866
OPENEYE_Name	2-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-yl]ethylsulfanyl]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-4,6-diamine
SMILES	c1ccc(c(c1)CN2CC[NH+](CC2)CCSc3nc(c(c(n3)N)Cc4cc(c(c(c4)OC)OC)OC)N)Cl
Canonical_SMILES	COc1cc(Cc2c(N)nc(nc2N)SCC[NH+]2CCN(CC2)Cc2ccccc2Cl)cc(c1OC)OC
InChI	1/C27H35ClN6O3S/c1-35-22-15-18(16-23(36-2)24(22)37-3)14-20-25(29)31-27(32-26(20)30)38-13-12-33-8-10-34(11-9-33)17-19-6-4-5-7-21(19)28/h4-7,15-16H,8-14,17H2,1-3H3,(H4,29,30,31,32)/p+1/fC27H36ClN6O3S/h33H,29-30H2/q+1
InChI_3D	1S/C27H35ClN6O3S/c1-35-22-15-18(16-23(36-2)24(22)37-3)14-20-25(29)31-27(32-26(20)30)38-13-12-33-8-10-34(11-9-33)17-19-6-4-5-7-21(19)28/h4-7,15-16H,8-14,17H2,1-3H3,(H4,29,30,31,32)/p+1
AuxInfo	1/1/N:21,22,23,1,2,3,4,19,20,17,18,26,27,24,5,6,25,8,7,9,13,10,11,12,14,15,16,38,32,33,28,29,31,30,34,35,36,37/E:(1,2)(8,9)(10,11)(15,16)(22,23)(25,26)(29,30)(31,32)(35,36)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;;s5;d6;d10s11;d4s7;d9;s9;;;;s17;s18;;;;s8s9;s7;;s26;s14d16;d15s16;s17s18s25;s19s20s26;s14;s15;s10s21;s11s22;s12s23;s16s27;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;s32;s33;s33;s31;/rC:5.51,10.0203,0;6.495,9.8477,0;4.8635,9.2573,0;6.837,8.9025,0;-2.596,-.5011,0;-1.7264,-2.0024,0;5.2056,8.3121,0;-1.7307,-1.0024,0;;-3.4658,-1.0049,0;-2.5962,-2.5062,0;-3.4703,-2.01,0;6.1941,8.1299,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.2527,5.8459,0;2.9292,6.9673,0;3.603,5.079,0;2.2794,6.2005,0;-4.3295,.4965,0;-1.7237,-4.0025,0;-5.2024,-2.0124,0;-.8653,-.5012,0;4.5591,7.5492,0;2.608,3.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;3.9126,6.7862,0;2.6131,5.2526,0;-.8675,1.5026,0;.8674,-1.4976,0;-4.331,-.5035,0;-2.5919,-3.5062,0;-4.3357,-2.5112,0;2.6023,1.5026,0;6.5343,7.1896,0;5.3399,10.4905,0;6.8166,10.2306,0;4.3714,9.3458,0;7.3295,8.8162,0;-2.5959,-.0011,0;-1.2927,-2.2512,0;4.6865,6.0946,0;4.5726,5.4616,0;2.4976,7.2198,0;3.1033,7.436,0;4.0352,4.8278,0;3.4315,4.6093,0;1.8442,5.9543,0;1.9606,6.5857,0;-3.8295,.4957,0;-4.8295,.4973,0;-4.3287,.9965,0;-1.4756,-3.5684,0;-1.9718,-4.4365,0;-1.2896,-4.2506,0;-4.953,-1.579,0;-5.4518,-2.4458,0;-5.6357,-1.763,0;-.6147,-.9339,0;-1.1159,-.0685,0;4.9406,7.2259,0;4.1776,7.8724,0;2.108,3.504,0;3.108,3.5011,0;3.1052,2.5011,0;2.1052,2.504,0;-.8689,2.0026,0;-1.2998,1.2513,0;1.3004,-1.7476,0;.4344,-1.7476,0;2.1201,5.1691,0;
Duplicates	CHEMBL104709_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104709_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104709_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104709_p7.sdf