CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189525_p7 (2531616)

Formula C₁₅H₃₂N₁₀O₂

MW 384.48

InChIKey MHNAAHULGPQDNI-XONXQODONA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2.89

logP -2.3756

PSA 193.44

MR 104.941

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 243.07409

PM7_Total_Energy_ev -4714.32664

PM7_Electronic_Energy_ev -42698.57442

PM7_Dipole_Debye 10.95522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.988

PM7_LUMO_Energy_ev -4.561

PM7_COSMO_Area_square_ang 386.65

PM7_COSMO_Volue_cubic_ang 476.38

PM7_Electron_Affinity_ev 4.561

PM7_Ionization_Energy_ev 13.988

PM7_Energy_Gap_ev 9.427

PM7_Global_Hardness_ev 4.7135

PM7_Global_Softness_ev 0.21215657154980375

PM7_Chemical_Potential_ev -9.2745

PM7_Electronigativity_ev 9.2745

PM7_Back_Donation_Energy_ev -1.178375

PM7_Electrophilicity_ev 9.124466983133553

OPENEYE_Name 3-[[4-(2-acetamidoethylamino)-6-[(2-amino-2-oxo-ethyl)amino]-1,3,5-triazin-2-yl]-(3-azaniumylpropyl)amino]propylammonium

SMILES c1(nc(nc(n1)N(CCC[NH3+])CCC[NH3+])NCCNC(=O)C)NCC(=O)N

Canonical_SMILES [NH3+]CCCN(c1nc(NCCNC(=O)C)nc(n1)NCC(=O)N)CCC[NH3+]

InChI 1/C15H30N10O2/c1-11(26)19-6-7-20-13-22-14(21-10-12(18)27)24-15(23-13)25(8-2-4-16)9-3-5-17/h2-10,16-17H2,1H3,(H2,18,27)(H,19,26)(H2,20,21,22,23,24)/p+2/fC15H32N10O2/h16-17,19-21H,18H2/q+2

InChI_3D 1S/C15H30N10O2/c1-11(26)19-6-7-20-13-22-14(21-10-12(18)27)24-15(23-13)25(8-2-4-16)9-3-5-17/h2-10,16-17H2,1H3,(H2,18,27)(H,19,26)(H2,20,21,22,23,24)/p+2

AuxInfo 1/1/N:6,8,9,10,11,15,14,12,13,7,4,5,2,1,3,20,21,19,24,23,22,16,18,17,25,26,27/E:(2,3)(4,5)(8,9)(16,17)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCNNNNN+N+NNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s8;s9;s8;s9;;s14;d1s2;s1d3;d2s3;s5;s10;s11;s1s7;s2s14;s4s15;s3s12s13;d4;d5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s19;s20;s20;s21;s21;s22;s23;s24;s20;s21;/rC:;.8675,-1.5027,0;1.735,0,0;4.3316,-3.5027,0;-.8734,2.4974,0;5.1976,-4.0027,0;-.8704,1.4974,0;4.3316,-.5077,0;2.6084,2.4974,0;5.1961,-1.0102,0;2.6113,3.4974,0;3.467,-.0051,0;2.6054,1.4974,0;1.7335,-3.0027,0;2.5996,-3.5027,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.0089,3,0;6.0607,-1.5128,0;2.6143,4.4974,0;-.8675,.4974,0;.8675,-2.5027,0;3.4656,-4.0027,0;2.6025,.4974,0;4.3316,-2.5027,0;-1.7409,2.9949,0;5.4476,-3.5697,0;4.9476,-4.4357,0;5.6306,-4.2527,0;-1.3704,1.496,0;-.3704,1.4989,0;4.5829,-.0754,0;4.0803,-.9399,0;2.1084,2.4989,0;3.1084,2.496,0;4.9449,-1.4425,0;5.4474,-.5779,0;3.1113,3.496,0;2.1114,3.4989,0;3.7183,.4272,0;3.2158,-.4374,0;2.1054,1.4989,0;3.1054,1.496,0;1.4835,-3.4357,0;1.9835,-2.5697,0;2.8496,-3.0697,0;2.3496,-3.9357,0;.4249,2.7513,0;-.0103,3.5,0;5.8094,-1.945,0;6.312,-1.0805,0;3.1143,4.4959,0;2.1143,4.4989,0;-1.2998,.2462,0;.4345,-2.7527,0;3.4656,-4.5027,0;6.493,-1.764,0;2.6158,4.9974,0;

Duplicates CHEMBL5189525_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189525_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189525_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189525_p7.sdf

Formula	C₁₅H₃₂N₁₀O₂
MW	384.48
InChIKey	MHNAAHULGPQDNI-XONXQODONA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2.89
logP	-2.3756
PSA	193.44
MR	104.941
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	243.07409
PM7_Total_Energy_ev	-4714.32664
PM7_Electronic_Energy_ev	-42698.57442
PM7_Dipole_Debye	10.95522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.988
PM7_LUMO_Energy_ev	-4.561
PM7_COSMO_Area_square_ang	386.65
PM7_COSMO_Volue_cubic_ang	476.38
PM7_Electron_Affinity_ev	4.561
PM7_Ionization_Energy_ev	13.988
PM7_Energy_Gap_ev	9.427
PM7_Global_Hardness_ev	4.7135
PM7_Global_Softness_ev	0.21215657154980375
PM7_Chemical_Potential_ev	-9.2745
PM7_Electronigativity_ev	9.2745
PM7_Back_Donation_Energy_ev	-1.178375
PM7_Electrophilicity_ev	9.124466983133553
OPENEYE_Name	3-[[4-(2-acetamidoethylamino)-6-[(2-amino-2-oxo-ethyl)amino]-1,3,5-triazin-2-yl]-(3-azaniumylpropyl)amino]propylammonium
SMILES	c1(nc(nc(n1)N(CCC[NH3+])CCC[NH3+])NCCNC(=O)C)NCC(=O)N
Canonical_SMILES	[NH3+]CCCN(c1nc(NCCNC(=O)C)nc(n1)NCC(=O)N)CCC[NH3+]
InChI	1/C15H30N10O2/c1-11(26)19-6-7-20-13-22-14(21-10-12(18)27)24-15(23-13)25(8-2-4-16)9-3-5-17/h2-10,16-17H2,1H3,(H2,18,27)(H,19,26)(H2,20,21,22,23,24)/p+2/fC15H32N10O2/h16-17,19-21H,18H2/q+2
InChI_3D	1S/C15H30N10O2/c1-11(26)19-6-7-20-13-22-14(21-10-12(18)27)24-15(23-13)25(8-2-4-16)9-3-5-17/h2-10,16-17H2,1H3,(H2,18,27)(H,19,26)(H2,20,21,22,23,24)/p+2
AuxInfo	1/1/N:6,8,9,10,11,15,14,12,13,7,4,5,2,1,3,20,21,19,24,23,22,16,18,17,25,26,27/E:(2,3)(4,5)(8,9)(16,17)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCNNNNN+N+NNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s8;s9;s8;s9;;s14;d1s2;s1d3;d2s3;s5;s10;s11;s1s7;s2s14;s4s15;s3s12s13;d4;d5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s19;s20;s20;s21;s21;s22;s23;s24;s20;s21;/rC:;.8675,-1.5027,0;1.735,0,0;4.3316,-3.5027,0;-.8734,2.4974,0;5.1976,-4.0027,0;-.8704,1.4974,0;4.3316,-.5077,0;2.6084,2.4974,0;5.1961,-1.0102,0;2.6113,3.4974,0;3.467,-.0051,0;2.6054,1.4974,0;1.7335,-3.0027,0;2.5996,-3.5027,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.0089,3,0;6.0607,-1.5128,0;2.6143,4.4974,0;-.8675,.4974,0;.8675,-2.5027,0;3.4656,-4.0027,0;2.6025,.4974,0;4.3316,-2.5027,0;-1.7409,2.9949,0;5.4476,-3.5697,0;4.9476,-4.4357,0;5.6306,-4.2527,0;-1.3704,1.496,0;-.3704,1.4989,0;4.5829,-.0754,0;4.0803,-.9399,0;2.1084,2.4989,0;3.1084,2.496,0;4.9449,-1.4425,0;5.4474,-.5779,0;3.1113,3.496,0;2.1114,3.4989,0;3.7183,.4272,0;3.2158,-.4374,0;2.1054,1.4989,0;3.1054,1.496,0;1.4835,-3.4357,0;1.9835,-2.5697,0;2.8496,-3.0697,0;2.3496,-3.9357,0;.4249,2.7513,0;-.0103,3.5,0;5.8094,-1.945,0;6.312,-1.0805,0;3.1143,4.4959,0;2.1143,4.4989,0;-1.2998,.2462,0;.4345,-2.7527,0;3.4656,-4.5027,0;6.493,-1.764,0;2.6158,4.9974,0;
Duplicates	CHEMBL5189525_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189525_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189525_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189525_p7.sdf