CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197737_p7 (2540631)

Formula C₁₈H₂₉N₈O

MW 373.48

InChIKey IBPKFKZAYBVENB-CGLJVZNGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 2.5114

PSA 119.65

MR 115.598

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.74192

PM7_Total_Energy_ev -4380.11028

PM7_Electronic_Energy_ev -35540.80086

PM7_Dipole_Debye 9.79668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.113

PM7_LUMO_Energy_ev -3.662

PM7_COSMO_Area_square_ang 414.77

PM7_COSMO_Volue_cubic_ang 459.52

PM7_Electron_Affinity_ev 3.662

PM7_Ionization_Energy_ev 11.113

PM7_Energy_Gap_ev 7.451

PM7_Global_Hardness_ev 3.7255

PM7_Global_Softness_ev 0.2684203462622467

PM7_Chemical_Potential_ev -7.3875

PM7_Electronigativity_ev 7.3875

PM7_Back_Donation_Energy_ev -0.931375

PM7_Electrophilicity_ev 7.324541168970608

OPENEYE_Name ~{N}2-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]-1,3,5-triazine-2,4,6-triamine

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CCCCNc3nc(nc(n3)N)N)OC

Canonical_SMILES COc1ccccc1N1CC[NH+](CC1)CCCCNc1nc(N)nc(n1)N

InChI 1/C18H28N8O/c1-27-15-7-3-2-6-14(15)26-12-10-25(11-13-26)9-5-4-8-21-18-23-16(19)22-17(20)24-18/h2-3,6-7H,4-5,8-13H2,1H3,(H5,19,20,21,22,23,24)/p+1/fC18H29N8O/h21,25H,19-20H2/q+1

InChI_3D 1S/C18H28N8O/c1-27-15-7-3-2-6-14(15)26-12-10-25(11-13-26)9-5-4-8-21-18-23-16(19)22-17(20)24-18/h2-3,6-7H,4-5,8-13H2,1H3,(H5,19,20,21,22,23,24)/p+1

AuxInfo 1/1/N:14,1,2,16,15,3,4,18,17,12,13,10,11,5,6,7,8,9,24,25,26,19,20,21,23,22,27/E:(10,11)(12,13)(16,17)(19,20)(23,24)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCNNNNN+NNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;;;s15;s15;s16;d7s8;s7d9;d8s9;s5s10s11;s12s13s17;s7;s8;s9s18;s6s14;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s24;s24;s25;s25;s26;s23;/rC:11.8656,-.7546,0;12.5121,-1.5176,0;10.8806,-.9273,0;12.1701,-2.4628,0;10.5386,-1.8726,0;11.1817,-2.6451,0;;.8675,-1.5027,0;1.735,0,0;8.9138,-1.2767,0;9.2133,-2.9855,0;7.9238,-1.4502,0;8.2233,-3.159,0;11.4857,-4.3503,0;5.1961,-1.0102,0;4.3316,-.5077,0;6.0607,-1.5128,0;3.467,-.0051,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;9.5537,-2.0452,0;7.5736,-2.3922,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;10.8415,-3.5855,0;12.0357,-.2845,0;13.0042,-1.4291,0;10.559,-.5444,0;12.4934,-2.8443,0;9.3475,-1.028,0;8.7437,-.8065,0;9.2132,-3.4855,0;9.7057,-3.0719,0;7.9252,-.9502,0;7.4318,-1.361,0;7.791,-3.4102,0;8.3947,-3.6287,0;11.8681,-4.0281,0;11.1033,-4.6724,0;11.8079,-4.7327,0;4.9449,-1.4425,0;5.4474,-.5779,0;4.5829,-.0754,0;4.0803,-.9399,0;5.8094,-1.945,0;6.312,-1.0805,0;3.7183,.4272,0;3.2158,-.4374,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;2.604,.9974,0;7.2526,-2.7755,0;

Duplicates CHEMBL5197737_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197737_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197737_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197737_p7.sdf

Formula	C₁₈H₂₉N₈O
MW	373.48
InChIKey	IBPKFKZAYBVENB-CGLJVZNGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	2.5114
PSA	119.65
MR	115.598
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.74192
PM7_Total_Energy_ev	-4380.11028
PM7_Electronic_Energy_ev	-35540.80086
PM7_Dipole_Debye	9.79668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.113
PM7_LUMO_Energy_ev	-3.662
PM7_COSMO_Area_square_ang	414.77
PM7_COSMO_Volue_cubic_ang	459.52
PM7_Electron_Affinity_ev	3.662
PM7_Ionization_Energy_ev	11.113
PM7_Energy_Gap_ev	7.451
PM7_Global_Hardness_ev	3.7255
PM7_Global_Softness_ev	0.2684203462622467
PM7_Chemical_Potential_ev	-7.3875
PM7_Electronigativity_ev	7.3875
PM7_Back_Donation_Energy_ev	-0.931375
PM7_Electrophilicity_ev	7.324541168970608
OPENEYE_Name	~{N}2-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]-1,3,5-triazine-2,4,6-triamine
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCCCNc3nc(nc(n3)N)N)OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](CC1)CCCCNc1nc(N)nc(n1)N
InChI	1/C18H28N8O/c1-27-15-7-3-2-6-14(15)26-12-10-25(11-13-26)9-5-4-8-21-18-23-16(19)22-17(20)24-18/h2-3,6-7H,4-5,8-13H2,1H3,(H5,19,20,21,22,23,24)/p+1/fC18H29N8O/h21,25H,19-20H2/q+1
InChI_3D	1S/C18H28N8O/c1-27-15-7-3-2-6-14(15)26-12-10-25(11-13-26)9-5-4-8-21-18-23-16(19)22-17(20)24-18/h2-3,6-7H,4-5,8-13H2,1H3,(H5,19,20,21,22,23,24)/p+1
AuxInfo	1/1/N:14,1,2,16,15,3,4,18,17,12,13,10,11,5,6,7,8,9,24,25,26,19,20,21,23,22,27/E:(10,11)(12,13)(16,17)(19,20)(23,24)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCNNNNN+NNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;;;s15;s15;s16;d7s8;s7d9;d8s9;s5s10s11;s12s13s17;s7;s8;s9s18;s6s14;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s24;s24;s25;s25;s26;s23;/rC:11.8656,-.7546,0;12.5121,-1.5176,0;10.8806,-.9273,0;12.1701,-2.4628,0;10.5386,-1.8726,0;11.1817,-2.6451,0;;.8675,-1.5027,0;1.735,0,0;8.9138,-1.2767,0;9.2133,-2.9855,0;7.9238,-1.4502,0;8.2233,-3.159,0;11.4857,-4.3503,0;5.1961,-1.0102,0;4.3316,-.5077,0;6.0607,-1.5128,0;3.467,-.0051,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;9.5537,-2.0452,0;7.5736,-2.3922,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;10.8415,-3.5855,0;12.0357,-.2845,0;13.0042,-1.4291,0;10.559,-.5444,0;12.4934,-2.8443,0;9.3475,-1.028,0;8.7437,-.8065,0;9.2132,-3.4855,0;9.7057,-3.0719,0;7.9252,-.9502,0;7.4318,-1.361,0;7.791,-3.4102,0;8.3947,-3.6287,0;11.8681,-4.0281,0;11.1033,-4.6724,0;11.8079,-4.7327,0;4.9449,-1.4425,0;5.4474,-.5779,0;4.5829,-.0754,0;4.0803,-.9399,0;5.8094,-1.945,0;6.312,-1.0805,0;3.7183,.4272,0;3.2158,-.4374,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;2.604,.9974,0;7.2526,-2.7755,0;
Duplicates	CHEMBL5197737_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197737_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197737_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197737_p7.sdf