CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189978_p7 (2532131)

Formula C₃₀H₄₉N₁₀O

MW 565.78

InChIKey CPJULNXNBQMSHF-TWPRRMQMNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 90

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 94

Rotat_Bonds 15

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 11

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 3.27

logP 1.8923

PSA 168.65

MR 168.297

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 555.43508

PM7_Total_Energy_ev -6480.29807

PM7_Electronic_Energy_ev -69122.05333

PM7_Dipole_Debye 47.48033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.418

PM7_LUMO_Energy_ev -7.658

PM7_COSMO_Area_square_ang 613.87

PM7_COSMO_Volue_cubic_ang 715.6

PM7_Electron_Affinity_ev 7.658

PM7_Ionization_Energy_ev 13.418

PM7_Energy_Gap_ev 5.76

PM7_Global_Hardness_ev 2.88

PM7_Global_Softness_ev 0.3472222222222222

PM7_Chemical_Potential_ev -10.538

PM7_Electronigativity_ev 10.538

PM7_Back_Donation_Energy_ev -0.72

PM7_Electrophilicity_ev 19.27941736111111

OPENEYE_Name 4-[[4-[[2-[(4-azaniumylcyclohexyl)amino]-9-cyclopentyl-purin-6-yl]amino]benzoyl]amino]butyl-(3-azaniumylpropyl)ammonium

SMILES c1cc(ccc1C(=O)NCCCC[NH2+]CCC[NH3+])Nc2c3c(nc(n2)NC4CCC(CC4)[NH3+])n(cn3)C5CCCC5

Canonical_SMILES [NH3+]CCC[NH2+]CCCCNC(=O)c1ccc(cc1)Nc1nc(N[C@@H]2CC[C@H](CC2)[NH3+])nc2c1ncn2C1CCCC1

InChI 1/C30H46N10O/c31-16-5-18-33-17-3-4-19-34-29(41)21-8-12-23(13-9-21)36-27-26-28(40(20-35-26)25-6-1-2-7-25)39-30(38-27)37-24-14-10-22(32)11-15-24/h8-9,12-13,20,22,24-25,33H,1-7,10-11,14-19,31-32H2,(H,34,41)(H2,36,37,38,39)/p+3/fC30H49N10O/h31-34,36-37H/q+3

InChI_3D 1S/C30H46N10O/c31-16-5-18-33-17-3-4-19-34-29(41)21-8-12-23(13-9-21)36-27-26-28(40(20-35-26)25-6-1-2-7-25)39-30(38-27)37-24-14-10-22(32)11-15-24/h8-9,12-13,20,22,24-25,33H,1-7,10-11,14-19,31-32H2,(H,34,41)(H2,36,37,38,39)/p+3/t22-,24-

AuxInfo 1/1/N:13,14,25,24,26,15,16,1,2,17,18,3,4,19,20,29,28,30,27,5,6,22,8,23,21,7,10,9,12,11,36,35,40,39,31,37,38,33,32,34,41/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+NNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;s6;;s13;s13;s14;;;s17;s18;s15s16;s17s18;s19s20;;s24;;s24;s25;s26;s26;d5s7;s9d11;d10s11;s5s9s21;s22;s29;s8s10;s11s23;s12s27;s28s30;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;s35;s36;s36;s37;s38;s39;s40;s35;s36;s40;/rC:-2.61,1.5052,0;-1.7425,3.0077,0;-1.7395,1.0026,0;-.872,2.5051,0;2.4178,-1.0115,0;-2.6071,2.5052,0;.868,-.5079,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;-3.4731,3.0052,0;1.2838,-4.6925,0;2.1981,-5.1015,0;1.3879,-3.6966,0;2.8701,-4.3549,0;-4.5845,-3.0136,0;-4.8916,-1.306,0;-3.5952,-2.8357,0;-3.9022,-1.1281,0;2.3665,-3.4907,0;-5.2277,-2.2478,0;-3.249,-1.892,0;-5.2052,5.0052,0;-6.0712,5.5052,0;-9.5353,7.5052,0;-4.3391,4.5052,0;-6.9372,6.0052,0;-10.4013,8.0052,0;-8.6693,7.0052,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-6.747,-1.3794,0;-11.2673,8.5052,0;0,1,0;-2.3823,-2.3908,0;-3.4731,4.0052,0;-7.8032,6.5052,0;-4.3391,2.5052,0;-3.0434,1.2558,0;-1.7432,3.5077,0;-1.7409,.5026,0;-.4397,2.7564,0;2.9178,-1.0115,0;1.1288,-5.1679,0;.7947,-4.5885,0;2.6025,-5.3956,0;1.9477,-5.5342,0;.8879,-3.6964,0;1.3362,-3.1992,0;3.2738,-4.0599,0;3.2052,-4.726,0;-5.0172,-3.2642,0;-4.4124,-3.483,0;-4.8937,-.806,0;-5.3844,-1.2217,0;-3.5945,-3.3357,0;-3.1029,-2.9228,0;-3.4711,-.8749,0;-4.0758,-.6591,0;2.8229,-3.2864,0;-5.5482,-2.6316,0;-2.9297,-1.5073,0;-5.4552,4.5722,0;-4.9552,5.4382,0;-5.8212,5.9382,0;-6.3212,5.0722,0;-9.7853,7.0722,0;-9.2853,7.9382,0;-4.5891,4.0722,0;-4.0891,4.9382,0;-6.6872,6.4382,0;-7.1872,5.5722,0;-10.1513,8.4382,0;-10.6513,7.5722,0;-8.9193,6.5722,0;-8.4193,7.4382,0;-6.4989,-.9453,0;-6.9952,-1.8135,0;-11.0173,8.9382,0;-11.5173,8.0722,0;.433,1.25,0;-2.3816,-2.8908,0;-3.0401,4.2552,0;-7.5532,6.9382,0;-7.1811,-1.1313,0;-11.7003,8.7552,0;-8.0532,6.0722,0;

Duplicates CHEMBL5189978_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189978_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189978_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189978_p7.sdf

Formula	C₃₀H₄₉N₁₀O
MW	565.78
InChIKey	CPJULNXNBQMSHF-TWPRRMQMNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	90
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	94
Rotat_Bonds	15
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	11
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	3.27
logP	1.8923
PSA	168.65
MR	168.297
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	555.43508
PM7_Total_Energy_ev	-6480.29807
PM7_Electronic_Energy_ev	-69122.05333
PM7_Dipole_Debye	47.48033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.418
PM7_LUMO_Energy_ev	-7.658
PM7_COSMO_Area_square_ang	613.87
PM7_COSMO_Volue_cubic_ang	715.6
PM7_Electron_Affinity_ev	7.658
PM7_Ionization_Energy_ev	13.418
PM7_Energy_Gap_ev	5.76
PM7_Global_Hardness_ev	2.88
PM7_Global_Softness_ev	0.3472222222222222
PM7_Chemical_Potential_ev	-10.538
PM7_Electronigativity_ev	10.538
PM7_Back_Donation_Energy_ev	-0.72
PM7_Electrophilicity_ev	19.27941736111111
OPENEYE_Name	4-[[4-[[2-[(4-azaniumylcyclohexyl)amino]-9-cyclopentyl-purin-6-yl]amino]benzoyl]amino]butyl-(3-azaniumylpropyl)ammonium
SMILES	c1cc(ccc1C(=O)NCCCC[NH2+]CCC[NH3+])Nc2c3c(nc(n2)NC4CCC(CC4)[NH3+])n(cn3)C5CCCC5
Canonical_SMILES	[NH3+]CCC[NH2+]CCCCNC(=O)c1ccc(cc1)Nc1nc(N[C@@H]2CC[C@H](CC2)[NH3+])nc2c1ncn2C1CCCC1
InChI	1/C30H46N10O/c31-16-5-18-33-17-3-4-19-34-29(41)21-8-12-23(13-9-21)36-27-26-28(40(20-35-26)25-6-1-2-7-25)39-30(38-27)37-24-14-10-22(32)11-15-24/h8-9,12-13,20,22,24-25,33H,1-7,10-11,14-19,31-32H2,(H,34,41)(H2,36,37,38,39)/p+3/fC30H49N10O/h31-34,36-37H/q+3
InChI_3D	1S/C30H46N10O/c31-16-5-18-33-17-3-4-19-34-29(41)21-8-12-23(13-9-21)36-27-26-28(40(20-35-26)25-6-1-2-7-25)39-30(38-27)37-24-14-10-22(32)11-15-24/h8-9,12-13,20,22,24-25,33H,1-7,10-11,14-19,31-32H2,(H,34,41)(H2,36,37,38,39)/p+3/t22-,24-
AuxInfo	1/1/N:13,14,25,24,26,15,16,1,2,17,18,3,4,19,20,29,28,30,27,5,6,22,8,23,21,7,10,9,12,11,36,35,40,39,31,37,38,33,32,34,41/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+NNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;s6;;s13;s13;s14;;;s17;s18;s15s16;s17s18;s19s20;;s24;;s24;s25;s26;s26;d5s7;s9d11;d10s11;s5s9s21;s22;s29;s8s10;s11s23;s12s27;s28s30;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;s35;s36;s36;s37;s38;s39;s40;s35;s36;s40;/rC:-2.61,1.5052,0;-1.7425,3.0077,0;-1.7395,1.0026,0;-.872,2.5051,0;2.4178,-1.0115,0;-2.6071,2.5052,0;.868,-.5079,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;-3.4731,3.0052,0;1.2838,-4.6925,0;2.1981,-5.1015,0;1.3879,-3.6966,0;2.8701,-4.3549,0;-4.5845,-3.0136,0;-4.8916,-1.306,0;-3.5952,-2.8357,0;-3.9022,-1.1281,0;2.3665,-3.4907,0;-5.2277,-2.2478,0;-3.249,-1.892,0;-5.2052,5.0052,0;-6.0712,5.5052,0;-9.5353,7.5052,0;-4.3391,4.5052,0;-6.9372,6.0052,0;-10.4013,8.0052,0;-8.6693,7.0052,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-6.747,-1.3794,0;-11.2673,8.5052,0;0,1,0;-2.3823,-2.3908,0;-3.4731,4.0052,0;-7.8032,6.5052,0;-4.3391,2.5052,0;-3.0434,1.2558,0;-1.7432,3.5077,0;-1.7409,.5026,0;-.4397,2.7564,0;2.9178,-1.0115,0;1.1288,-5.1679,0;.7947,-4.5885,0;2.6025,-5.3956,0;1.9477,-5.5342,0;.8879,-3.6964,0;1.3362,-3.1992,0;3.2738,-4.0599,0;3.2052,-4.726,0;-5.0172,-3.2642,0;-4.4124,-3.483,0;-4.8937,-.806,0;-5.3844,-1.2217,0;-3.5945,-3.3357,0;-3.1029,-2.9228,0;-3.4711,-.8749,0;-4.0758,-.6591,0;2.8229,-3.2864,0;-5.5482,-2.6316,0;-2.9297,-1.5073,0;-5.4552,4.5722,0;-4.9552,5.4382,0;-5.8212,5.9382,0;-6.3212,5.0722,0;-9.7853,7.0722,0;-9.2853,7.9382,0;-4.5891,4.0722,0;-4.0891,4.9382,0;-6.6872,6.4382,0;-7.1872,5.5722,0;-10.1513,8.4382,0;-10.6513,7.5722,0;-8.9193,6.5722,0;-8.4193,7.4382,0;-6.4989,-.9453,0;-6.9952,-1.8135,0;-11.0173,8.9382,0;-11.5173,8.0722,0;.433,1.25,0;-2.3816,-2.8908,0;-3.0401,4.2552,0;-7.5532,6.9382,0;-7.1811,-1.1313,0;-11.7003,8.7552,0;-8.0532,6.0722,0;
Duplicates	CHEMBL5189978_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189978_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189978_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189978_p7.sdf