CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112081_p0_t0 (13212)

Formula C₂₄H₃₀N₆O₂

MW 434.54

InChIKey JETOGRHQRHXCGI-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 2.798

PSA 98.21

MR 130.47

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.43654

PM7_Total_Energy_ev -5058.12409

PM7_Electronic_Energy_ev -44854.95663

PM7_Dipole_Debye 9.26937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.925

PM7_LUMO_Energy_ev -1.399

PM7_COSMO_Area_square_ang 467.75

PM7_COSMO_Volue_cubic_ang 525.61

PM7_Electron_Affinity_ev 1.399

PM7_Ionization_Energy_ev 7.925

PM7_Energy_Gap_ev 6.526

PM7_Global_Hardness_ev 3.263

PM7_Global_Softness_ev 0.30646644192460926

PM7_Chemical_Potential_ev -4.662

PM7_Electronigativity_ev 4.662

PM7_Back_Donation_Energy_ev -0.81575

PM7_Electrophilicity_ev 3.3304082133006436

OPENEYE_Name (14~{S})-~{N}-[2-(2-hydroxyethylamino)ethyl]-14-(2-pyrrolidin-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(16),2,4,6,8,10,12-heptaene-10-carboxamide

SMILES c1ccc2c(c1)c3c4c(n2)c(ccc4N(N3)CCN5CCCC5)C(=O)NCCNCCO

Canonical_SMILES OCCNCCNC(=O)c1ccc2c3c1nc1ccccc1c3[nH]n2CCN1CCCC1

InChI 1/C24H30N6O2/c31-16-11-25-9-10-26-24(32)18-7-8-20-21-22(18)27-19-6-2-1-5-17(19)23(21)28-30(20)15-14-29-12-3-4-13-29/h1-2,5-8,25,28,31H,3-4,9-16H2,(H,26,32)/f/h26H

InChI_3D 1S/C24H30N6O2/c31-16-11-25-9-10-26-24(32)18-7-8-20-21-22(18)27-19-6-2-1-5-17(19)23(21)28-30(20)15-14-29-12-3-4-13-29/h1-2,5-8,25,28,31H,3-4,9-16H2,(H,26,32)

AuxInfo 1/1/N:1,2,15,16,3,5,4,6,22,21,23,17,18,20,19,24,7,9,10,12,8,11,13,14,30,29,25,26,28,27,32,31/E:(3,4)(12,13)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;d3;;d4;d5s7;s8s9;d6s8;s7d8;s9;;s15;s15;s16;;s19;;s21;;s23;s10d11;s13;s12s19s26;s17s18s20;s14s21;s22s23;d14;s24;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s29;s30;s32;/rC:0,1.007,0;;.8691,1.5157,0;5.223,.0004,0;.8691,-.4983,0;5.2226,1.0098,0;1.7382,1.007,0;3.4778,1.0036,0;4.3482,-.5018,0;1.7395,0,0;3.4786,-.0002,0;4.3519,1.5015,0;2.6048,1.5144,0;4.3472,-1.5018,0;7.9489,5.3415,0;7.247,6.056,0;7.4846,4.4559,0;6.3495,5.6114,0;5.0728,3.2141,0;5.7851,3.9159,0;5.2117,-3.0027,0;5.2106,-4.0027,0;6.0751,-5.5036,0;6.9406,-6.0045,0;2.6073,-.4996,0;2.6058,2.5232,0;4.3605,2.5122,0;6.4974,4.6178,0;5.2127,-2.0027,0;5.2096,-5.0027,0;3.4806,-2.0009,0;7.8061,-6.5054,0;-.4338,1.2557,0;-.4326,-.2507,0;.8691,2.0157,0;5.6558,-.25,0;.8689,-.9983,0;5.6544,1.2619,0;8.2673,5.727,0;8.3653,5.0648,0;6.9791,6.4782,0;7.6386,6.3669,0;7.9497,4.2723,0;7.3516,3.9739,0;5.8653,5.4868,0;6.1753,6.0801,0;5.4237,2.8579,0;4.7219,3.5702,0;5.4342,4.2721,0;6.1361,3.5598,0;4.7117,-3.0022,0;5.7117,-3.0032,0;5.7106,-4.0032,0;4.7106,-4.0022,0;5.8247,-5.9363,0;6.3255,-5.0708,0;7.1911,-5.5717,0;6.6902,-6.4372,0;2.2535,2.878,0;5.646,-1.7531,0;4.7763,-5.2522,0;8.2394,-6.2558,0;

Duplicates CHEMBL112081_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112081_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112081_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112081_p0_t0.sdf

Formula	C₂₄H₃₀N₆O₂
MW	434.54
InChIKey	JETOGRHQRHXCGI-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	2.798
PSA	98.21
MR	130.47
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.43654
PM7_Total_Energy_ev	-5058.12409
PM7_Electronic_Energy_ev	-44854.95663
PM7_Dipole_Debye	9.26937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.925
PM7_LUMO_Energy_ev	-1.399
PM7_COSMO_Area_square_ang	467.75
PM7_COSMO_Volue_cubic_ang	525.61
PM7_Electron_Affinity_ev	1.399
PM7_Ionization_Energy_ev	7.925
PM7_Energy_Gap_ev	6.526
PM7_Global_Hardness_ev	3.263
PM7_Global_Softness_ev	0.30646644192460926
PM7_Chemical_Potential_ev	-4.662
PM7_Electronigativity_ev	4.662
PM7_Back_Donation_Energy_ev	-0.81575
PM7_Electrophilicity_ev	3.3304082133006436
OPENEYE_Name	(14~{S})-~{N}-[2-(2-hydroxyethylamino)ethyl]-14-(2-pyrrolidin-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(16),2,4,6,8,10,12-heptaene-10-carboxamide
SMILES	c1ccc2c(c1)c3c4c(n2)c(ccc4N(N3)CCN5CCCC5)C(=O)NCCNCCO
Canonical_SMILES	OCCNCCNC(=O)c1ccc2c3c1nc1ccccc1c3[nH]n2CCN1CCCC1
InChI	1/C24H30N6O2/c31-16-11-25-9-10-26-24(32)18-7-8-20-21-22(18)27-19-6-2-1-5-17(19)23(21)28-30(20)15-14-29-12-3-4-13-29/h1-2,5-8,25,28,31H,3-4,9-16H2,(H,26,32)/f/h26H
InChI_3D	1S/C24H30N6O2/c31-16-11-25-9-10-26-24(32)18-7-8-20-21-22(18)27-19-6-2-1-5-17(19)23(21)28-30(20)15-14-29-12-3-4-13-29/h1-2,5-8,25,28,31H,3-4,9-16H2,(H,26,32)
AuxInfo	1/1/N:1,2,15,16,3,5,4,6,22,21,23,17,18,20,19,24,7,9,10,12,8,11,13,14,30,29,25,26,28,27,32,31/E:(3,4)(12,13)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;d3;;d4;d5s7;s8s9;d6s8;s7d8;s9;;s15;s15;s16;;s19;;s21;;s23;s10d11;s13;s12s19s26;s17s18s20;s14s21;s22s23;d14;s24;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s29;s30;s32;/rC:0,1.007,0;;.8691,1.5157,0;5.223,.0004,0;.8691,-.4983,0;5.2226,1.0098,0;1.7382,1.007,0;3.4778,1.0036,0;4.3482,-.5018,0;1.7395,0,0;3.4786,-.0002,0;4.3519,1.5015,0;2.6048,1.5144,0;4.3472,-1.5018,0;7.9489,5.3415,0;7.247,6.056,0;7.4846,4.4559,0;6.3495,5.6114,0;5.0728,3.2141,0;5.7851,3.9159,0;5.2117,-3.0027,0;5.2106,-4.0027,0;6.0751,-5.5036,0;6.9406,-6.0045,0;2.6073,-.4996,0;2.6058,2.5232,0;4.3605,2.5122,0;6.4974,4.6178,0;5.2127,-2.0027,0;5.2096,-5.0027,0;3.4806,-2.0009,0;7.8061,-6.5054,0;-.4338,1.2557,0;-.4326,-.2507,0;.8691,2.0157,0;5.6558,-.25,0;.8689,-.9983,0;5.6544,1.2619,0;8.2673,5.727,0;8.3653,5.0648,0;6.9791,6.4782,0;7.6386,6.3669,0;7.9497,4.2723,0;7.3516,3.9739,0;5.8653,5.4868,0;6.1753,6.0801,0;5.4237,2.8579,0;4.7219,3.5702,0;5.4342,4.2721,0;6.1361,3.5598,0;4.7117,-3.0022,0;5.7117,-3.0032,0;5.7106,-4.0032,0;4.7106,-4.0022,0;5.8247,-5.9363,0;6.3255,-5.0708,0;7.1911,-5.5717,0;6.6902,-6.4372,0;2.2535,2.878,0;5.646,-1.7531,0;4.7763,-5.2522,0;8.2394,-6.2558,0;
Duplicates	CHEMBL112081_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112081_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112081_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112081_p0_t0.sdf