CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112271_p0_t0 (13437)

Formula C₂₄H₃₀N₆O₂

MW 434.54

InChIKey OEZYBIXLAGZEJI-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 3.0924

PSA 89.42

MR 131.426

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.79606

PM7_Total_Energy_ev -5058.18172

PM7_Electronic_Energy_ev -45631.86934

PM7_Dipole_Debye 11.19838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.824

PM7_LUMO_Energy_ev -1.512

PM7_COSMO_Area_square_ang 462.02

PM7_COSMO_Volue_cubic_ang 522.53

PM7_Electron_Affinity_ev 1.512

PM7_Ionization_Energy_ev 7.824

PM7_Energy_Gap_ev 6.312

PM7_Global_Hardness_ev 3.156

PM7_Global_Softness_ev 0.31685678073510776

PM7_Chemical_Potential_ev -4.668

PM7_Electronigativity_ev 4.668

PM7_Back_Donation_Energy_ev -0.789

PM7_Electrophilicity_ev 3.4521901140684412

OPENEYE_Name (14~{R})-~{N}-[2-(dimethylamino)ethyl]-4-hydroxy-14-(2-pyrrolidin-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1,3,5,7,9,11,13(16)-heptaene-10-carboxamide

SMILES c1cc2c3c(c1C(=O)NCCN(C)C)nc4ccc(cc4c3NN2CCN5CCCC5)O

Canonical_SMILES CN(CCNC(=O)c1ccc2c3c1nc1ccc(cc1c3[nH]n2CCN1CCCC1)O)C

InChI 1/C24H30N6O2/c1-28(2)12-9-25-24(32)17-6-8-20-21-22(17)26-19-7-5-16(31)15-18(19)23(21)27-30(20)14-13-29-10-3-4-11-29/h5-8,15,27,31H,3-4,9-14H2,1-2H3,(H,25,32)/f/h25H

InChI_3D 1S/C24H30N6O2/c1-28(2)12-9-25-24(32)17-6-8-20-21-22(17)26-19-7-5-16(31)15-18(19)23(21)27-30(20)14-13-29-10-3-4-11-29/h5-8,15,27,31H,3-4,9-14H2,1-2H3,(H,25,32)

AuxInfo 1/1/N:19,20,15,16,4,1,2,3,23,17,18,24,22,21,5,13,8,6,9,11,7,10,12,14,29,25,26,30,28,27,32,31/E:(1,2)(3,4)(10,11)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s5;;s1;s2s6;s7d8;s3d7;d6s7;s4d5;s8;;s15;s15;s16;;;;s21;;s23;d9s10;s12;s11s21s26;s17s18s22;s14s23;s19s20s24;d14;s13;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s29;s32;/rC:5.223,.0004,0;.8691,-.4983,0;5.2226,1.0098,0;;.8691,1.5157,0;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;0,1.007,0;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;2.611,-5.5,0;4.343,-5.5018,0;5.0728,3.2141,0;5.7851,3.9159,0;3.4796,-3.0009,0;3.4786,-4.0009,0;2.6073,-.4996,0;2.6058,2.5232,0;4.3605,2.5122,0;6.4974,4.6178,0;3.4806,-2.0009,0;3.4775,-5.0009,0;5.2127,-2.0027,0;-.8675,1.5044,0;5.6558,-.25,0;.8689,-.9983,0;5.6544,1.2619,0;-.4326,-.2507,0;.8691,2.0157,0;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;2.3614,-5.0667,0;2.8606,-5.9333,0;2.1777,-5.7496,0;4.0926,-5.9346,0;4.5935,-5.069,0;4.7758,-5.7522,0;5.4237,2.8579,0;4.7219,3.5702,0;5.4342,4.2721,0;6.1361,3.5598,0;2.9796,-3.0004,0;3.9796,-3.0014,0;2.9786,-4.0004,0;3.9786,-4.0014,0;2.2535,2.878,0;3.0479,-1.7505,0;-1.2998,1.2531,0;

Duplicates CHEMBL112271_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112271_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112271_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112271_p0_t0.sdf

Formula	C₂₄H₃₀N₆O₂
MW	434.54
InChIKey	OEZYBIXLAGZEJI-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	3.0924
PSA	89.42
MR	131.426
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.79606
PM7_Total_Energy_ev	-5058.18172
PM7_Electronic_Energy_ev	-45631.86934
PM7_Dipole_Debye	11.19838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.824
PM7_LUMO_Energy_ev	-1.512
PM7_COSMO_Area_square_ang	462.02
PM7_COSMO_Volue_cubic_ang	522.53
PM7_Electron_Affinity_ev	1.512
PM7_Ionization_Energy_ev	7.824
PM7_Energy_Gap_ev	6.312
PM7_Global_Hardness_ev	3.156
PM7_Global_Softness_ev	0.31685678073510776
PM7_Chemical_Potential_ev	-4.668
PM7_Electronigativity_ev	4.668
PM7_Back_Donation_Energy_ev	-0.789
PM7_Electrophilicity_ev	3.4521901140684412
OPENEYE_Name	(14~{R})-~{N}-[2-(dimethylamino)ethyl]-4-hydroxy-14-(2-pyrrolidin-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1,3,5,7,9,11,13(16)-heptaene-10-carboxamide
SMILES	c1cc2c3c(c1C(=O)NCCN(C)C)nc4ccc(cc4c3NN2CCN5CCCC5)O
Canonical_SMILES	CN(CCNC(=O)c1ccc2c3c1nc1ccc(cc1c3[nH]n2CCN1CCCC1)O)C
InChI	1/C24H30N6O2/c1-28(2)12-9-25-24(32)17-6-8-20-21-22(17)26-19-7-5-16(31)15-18(19)23(21)27-30(20)14-13-29-10-3-4-11-29/h5-8,15,27,31H,3-4,9-14H2,1-2H3,(H,25,32)/f/h25H
InChI_3D	1S/C24H30N6O2/c1-28(2)12-9-25-24(32)17-6-8-20-21-22(17)26-19-7-5-16(31)15-18(19)23(21)27-30(20)14-13-29-10-3-4-11-29/h5-8,15,27,31H,3-4,9-14H2,1-2H3,(H,25,32)
AuxInfo	1/1/N:19,20,15,16,4,1,2,3,23,17,18,24,22,21,5,13,8,6,9,11,7,10,12,14,29,25,26,30,28,27,32,31/E:(1,2)(3,4)(10,11)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s5;;s1;s2s6;s7d8;s3d7;d6s7;s4d5;s8;;s15;s15;s16;;;;s21;;s23;d9s10;s12;s11s21s26;s17s18s22;s14s23;s19s20s24;d14;s13;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s29;s32;/rC:5.223,.0004,0;.8691,-.4983,0;5.2226,1.0098,0;;.8691,1.5157,0;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;0,1.007,0;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;2.611,-5.5,0;4.343,-5.5018,0;5.0728,3.2141,0;5.7851,3.9159,0;3.4796,-3.0009,0;3.4786,-4.0009,0;2.6073,-.4996,0;2.6058,2.5232,0;4.3605,2.5122,0;6.4974,4.6178,0;3.4806,-2.0009,0;3.4775,-5.0009,0;5.2127,-2.0027,0;-.8675,1.5044,0;5.6558,-.25,0;.8689,-.9983,0;5.6544,1.2619,0;-.4326,-.2507,0;.8691,2.0157,0;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;2.3614,-5.0667,0;2.8606,-5.9333,0;2.1777,-5.7496,0;4.0926,-5.9346,0;4.5935,-5.069,0;4.7758,-5.7522,0;5.4237,2.8579,0;4.7219,3.5702,0;5.4342,4.2721,0;6.1361,3.5598,0;2.9796,-3.0004,0;3.9796,-3.0014,0;2.9786,-4.0004,0;3.9786,-4.0014,0;2.2535,2.878,0;3.0479,-1.7505,0;-1.2998,1.2531,0;
Duplicates	CHEMBL112271_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112271_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112271_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112271_p0_t0.sdf