CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189978_p0 (2532130)

Formula C₃₀H₄₆N₁₀O

MW 562.76

InChIKey CPJULNXNBQMSHF-QFHWENMZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 15

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 11

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 3.27

logP 6.1436

PSA 160.83

MR 164.524

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.15727

PM7_Total_Energy_ev -6463.31159

PM7_Electronic_Energy_ev -70099.40923

PM7_Dipole_Debye 7.22375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.479

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 585.06

PM7_COSMO_Volue_cubic_ang 723.07

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 8.479

PM7_Energy_Gap_ev 7.745

PM7_Global_Hardness_ev 3.8725

PM7_Global_Softness_ev 0.2582311168495804

PM7_Chemical_Potential_ev -4.6065

PM7_Electronigativity_ev 4.6065

PM7_Back_Donation_Energy_ev -0.968125

PM7_Electrophilicity_ev 2.7398117817947063

OPENEYE_Name 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentyl-purin-6-yl]amino]-~{N}-[4-(3-aminopropylamino)butyl]benzamide

SMILES c1cc(ccc1C(=O)NCCCCNCCCN)Nc2c3c(nc(n2)NC4CCC(CC4)N)n(cn3)C5CCCC5

Canonical_SMILES NCCCNCCCCNC(=O)c1ccc(cc1)Nc1nc(N[C@@H]2CC[C@H](CC2)N)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)/f/h34,36-37H

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)/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:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.3682,-4.3653,0;-2.0398,-5.4813,0;-2.7217,-3.5957,0;-1.3932,-4.7116,0;2.3665,-3.4907,0;-3.024,-5.3042,0;-1.7309,-3.7649,0;-5.2052,5.0052,0;-6.0712,5.5052,0;-7.8032,8.5052,0;-4.3391,4.5052,0;-6.9372,6.0052,0;-7.8032,9.5052,0;-7.8032,7.5052,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-3.0267,-7.0542,0;-7.8032,10.5052,0;0,1,0;-1.7333,-2.0149,0;-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;-3.8009,-4.6159,0;-3.6898,-3.9824,0;-1.6071,-5.732,0;-2.212,-5.9507,0;-3.155,-3.3463,0;-2.5522,-3.1252,0;-.9591,-4.4636,0;-1.0728,-5.0955,0;2.8229,-3.2864,0;-3.5164,-5.3913,0;-1.2382,-3.6793,0;-5.4552,4.5722,0;-4.9552,5.4382,0;-5.8212,5.9382,0;-6.3212,5.0722,0;-8.3032,8.5052,0;-7.3032,8.5052,0;-4.5891,4.0722,0;-4.0891,4.9382,0;-6.6872,6.4382,0;-7.1872,5.5722,0;-7.3032,9.5052,0;-8.3032,9.5052,0;-8.3032,7.5052,0;-7.3032,7.5052,0;-2.5941,-7.3049,0;-3.4601,-7.3036,0;-7.3702,10.7552,0;-8.2362,10.7552,0;.433,1.25,0;-2.1667,-1.7655,0;-3.0401,4.2552,0;-8.2362,6.2552,0;

Duplicates CHEMBL5189978_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189978_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189978_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189978_p0.sdf

Formula	C₃₀H₄₆N₁₀O
MW	562.76
InChIKey	CPJULNXNBQMSHF-QFHWENMZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	15
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	11
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	3.27
logP	6.1436
PSA	160.83
MR	164.524
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.15727
PM7_Total_Energy_ev	-6463.31159
PM7_Electronic_Energy_ev	-70099.40923
PM7_Dipole_Debye	7.22375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.479
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	585.06
PM7_COSMO_Volue_cubic_ang	723.07
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	8.479
PM7_Energy_Gap_ev	7.745
PM7_Global_Hardness_ev	3.8725
PM7_Global_Softness_ev	0.2582311168495804
PM7_Chemical_Potential_ev	-4.6065
PM7_Electronigativity_ev	4.6065
PM7_Back_Donation_Energy_ev	-0.968125
PM7_Electrophilicity_ev	2.7398117817947063
OPENEYE_Name	4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentyl-purin-6-yl]amino]-~{N}-[4-(3-aminopropylamino)butyl]benzamide
SMILES	c1cc(ccc1C(=O)NCCCCNCCCN)Nc2c3c(nc(n2)NC4CCC(CC4)N)n(cn3)C5CCCC5
Canonical_SMILES	NCCCNCCCCNC(=O)c1ccc(cc1)Nc1nc(N[C@@H]2CC[C@H](CC2)N)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)/f/h34,36-37H
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)/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:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.3682,-4.3653,0;-2.0398,-5.4813,0;-2.7217,-3.5957,0;-1.3932,-4.7116,0;2.3665,-3.4907,0;-3.024,-5.3042,0;-1.7309,-3.7649,0;-5.2052,5.0052,0;-6.0712,5.5052,0;-7.8032,8.5052,0;-4.3391,4.5052,0;-6.9372,6.0052,0;-7.8032,9.5052,0;-7.8032,7.5052,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-3.0267,-7.0542,0;-7.8032,10.5052,0;0,1,0;-1.7333,-2.0149,0;-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;-3.8009,-4.6159,0;-3.6898,-3.9824,0;-1.6071,-5.732,0;-2.212,-5.9507,0;-3.155,-3.3463,0;-2.5522,-3.1252,0;-.9591,-4.4636,0;-1.0728,-5.0955,0;2.8229,-3.2864,0;-3.5164,-5.3913,0;-1.2382,-3.6793,0;-5.4552,4.5722,0;-4.9552,5.4382,0;-5.8212,5.9382,0;-6.3212,5.0722,0;-8.3032,8.5052,0;-7.3032,8.5052,0;-4.5891,4.0722,0;-4.0891,4.9382,0;-6.6872,6.4382,0;-7.1872,5.5722,0;-7.3032,9.5052,0;-8.3032,9.5052,0;-8.3032,7.5052,0;-7.3032,7.5052,0;-2.5941,-7.3049,0;-3.4601,-7.3036,0;-7.3702,10.7552,0;-8.2362,10.7552,0;.433,1.25,0;-2.1667,-1.7655,0;-3.0401,4.2552,0;-8.2362,6.2552,0;
Duplicates	CHEMBL5189978_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189978_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189978_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189978_p0.sdf