CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189525_p0 (2531615)

Formula C₁₅H₃₀N₁₀O₂

MW 382.47

InChIKey MHNAAHULGPQDNI-VUXJGKSPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2.89

logP 0.4586

PSA 190.2

MR 102.425

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.79369

PM7_Total_Energy_ev -4700.67436

PM7_Electronic_Energy_ev -39308.43438

PM7_Dipole_Debye 2.49314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev 0.523

PM7_COSMO_Area_square_ang 430.03

PM7_COSMO_Volue_cubic_ang 482.07

PM7_Electron_Affinity_ev -0.523

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 9.454

PM7_Global_Hardness_ev 4.727

PM7_Global_Softness_ev 0.2115506663845991

PM7_Chemical_Potential_ev -4.204

PM7_Electronigativity_ev 4.204

PM7_Back_Donation_Energy_ev -1.18175

PM7_Electrophilicity_ev 1.8694326211127565

OPENEYE_Name 2-[[4-(2-acetamidoethylamino)-6-[bis(3-aminopropyl)amino]-1,3,5-triazin-2-yl]amino]acetamide

SMILES c1(nc(nc(n1)N(CCCN)CCCN)NCCNC(=O)C)NCC(=O)N

Canonical_SMILES NCCCN(c1nc(NCCNC(=O)C)nc(n1)NCC(=O)N)CCCN

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)/f/h19-21H,18H2

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)

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:57nCCCCCCCCCCCCCCCNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.0592,-2.0128,0;6.4944,-1.264,0;3.048,4.7461,0;2.182,4.7487,0;-1.2998,.2462,0;.4345,-2.7527,0;3.4656,-4.5027,0;

Duplicates CHEMBL5189525_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189525_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189525_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189525_p0.sdf

Formula	C₁₅H₃₀N₁₀O₂
MW	382.47
InChIKey	MHNAAHULGPQDNI-VUXJGKSPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2.89
logP	0.4586
PSA	190.2
MR	102.425
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.79369
PM7_Total_Energy_ev	-4700.67436
PM7_Electronic_Energy_ev	-39308.43438
PM7_Dipole_Debye	2.49314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	0.523
PM7_COSMO_Area_square_ang	430.03
PM7_COSMO_Volue_cubic_ang	482.07
PM7_Electron_Affinity_ev	-0.523
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	9.454
PM7_Global_Hardness_ev	4.727
PM7_Global_Softness_ev	0.2115506663845991
PM7_Chemical_Potential_ev	-4.204
PM7_Electronigativity_ev	4.204
PM7_Back_Donation_Energy_ev	-1.18175
PM7_Electrophilicity_ev	1.8694326211127565
OPENEYE_Name	2-[[4-(2-acetamidoethylamino)-6-[bis(3-aminopropyl)amino]-1,3,5-triazin-2-yl]amino]acetamide
SMILES	c1(nc(nc(n1)N(CCCN)CCCN)NCCNC(=O)C)NCC(=O)N
Canonical_SMILES	NCCCN(c1nc(NCCNC(=O)C)nc(n1)NCC(=O)N)CCCN
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)/f/h19-21H,18H2
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)
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:57nCCCCCCCCCCCCCCCNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.0592,-2.0128,0;6.4944,-1.264,0;3.048,4.7461,0;2.182,4.7487,0;-1.2998,.2462,0;.4345,-2.7527,0;3.4656,-4.5027,0;
Duplicates	CHEMBL5189525_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189525_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189525_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189525_p0.sdf