CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111907_p0 (13007)

Formula C₂₄H₃₂N₆O₂

MW 436.56

InChIKey OEBGZSGWQMSCBK-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 3.3134

PSA 78.42

MR 129.287

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.81647

PM7_Total_Energy_ev -5086.12048

PM7_Electronic_Energy_ev -46437.43099

PM7_Dipole_Debye 3.93743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.684

PM7_LUMO_Energy_ev -0.463

PM7_COSMO_Area_square_ang 469.64

PM7_COSMO_Volue_cubic_ang 543.04

PM7_Electron_Affinity_ev 0.463

PM7_Ionization_Energy_ev 7.684

PM7_Energy_Gap_ev 7.221

PM7_Global_Hardness_ev 3.6105

PM7_Global_Softness_ev 0.27696994876055947

PM7_Chemical_Potential_ev -4.0735

PM7_Electronigativity_ev 4.0735

PM7_Back_Donation_Energy_ev -0.902625

PM7_Electrophilicity_ev 2.297936885472926

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

SMILES c1cc2c3c(c1C(=O)NCCN(C)C)Nc4ccc(cc4-c3nn2CCCN(C)C)OC

Canonical_SMILES COc1ccc2c(c1)c1nn(c3c1c([nH]2)c(cc3)C(=O)NCCN(C)C)CCCN(C)C

InChI 1/C24H32N6O2/c1-28(2)12-6-13-30-20-10-8-17(24(31)25-11-14-29(3)4)22-21(20)23(27-30)18-15-16(32-5)7-9-19(18)26-22/h7-10,15,26H,6,11-14H2,1-5H3,(H,25,31)/f/h25H

InChI_3D 1S/C24H32N6O2/c1-28(2)12-6-13-30-20-10-8-17(24(31)25-11-14-29(3)4)22-21(20)23(27-30)18-15-16(32-5)7-9-19(18)26-22/h7-10,15,26H,6,11-14H2,1-5H3,(H,25,31)

AuxInfo 1/1/N:15,16,17,18,19,20,4,1,3,2,23,22,21,24,5,12,8,7,10,9,6,11,13,14,28,27,25,29,30,26,31,32/E:(1,2)(3,4)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s6d8;s4d5;s6s7;s8;;;;;;;s20;s20;;s23;d13;s9s21s25;s10s11;s14s23;s15s16s22;s17s18s24;d14;s12s19;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;/rC:5.223,.0004,0;5.2226,1.0098,0;.8691,-.4983,0;;.8691,1.5157,0;3.4778,1.0036,0;1.7382,1.007,0;4.3482,-.5018,0;4.3519,1.5015,0;1.7395,0,0;3.4786,-.0002,0;0,1.007,0;2.6048,1.5144,0;4.3472,-1.5018,0;4.6473,6.3045,0;3.4136,5.0889,0;6.0751,-5.5036,0;4.3431,-5.5018,0;-1.5211,2.8775,0;5.7851,3.9159,0;5.0728,3.2141,0;5.0833,4.6282,0;5.2117,-3.0027,0;5.2106,-4.0027,0;2.6058,2.5232,0;4.3605,2.5122,0;2.6073,-.4996,0;5.2127,-2.0027,0;4.3814,5.3405,0;5.2096,-5.0027,0;3.4806,-2.0009,0;-1.5181,1.8775,0;5.6558,-.25,0;5.6544,1.2619,0;.8689,-.9983,0;-.4326,-.2507,0;.8691,2.0157,0;5.1293,6.1716,0;4.1654,6.4375,0;4.7803,6.7865,0;3.2877,5.5728,0;3.5394,4.605,0;2.9297,4.963,0;6.3255,-5.0708,0;5.8247,-5.9363,0;6.5079,-5.754,0;4.0935,-5.0685,0;4.5926,-5.9351,0;3.9098,-5.7514,0;-1.0211,2.879,0;-2.0211,2.876,0;-1.5226,3.3775,0;6.1413,4.2669,0;6.1361,3.5598,0;4.7219,3.5702,0;5.4237,2.8579,0;5.4394,4.9792,0;4.7271,4.2773,0;4.7117,-3.0022,0;5.7117,-3.0032,0;5.7106,-4.0032,0;4.7106,-4.0022,0;2.6068,-.9996,0;5.646,-1.7531,0;

Duplicates CHEMBL111907_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111907_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111907_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111907_p0.sdf

Formula	C₂₄H₃₂N₆O₂
MW	436.56
InChIKey	OEBGZSGWQMSCBK-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	3.3134
PSA	78.42
MR	129.287
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.81647
PM7_Total_Energy_ev	-5086.12048
PM7_Electronic_Energy_ev	-46437.43099
PM7_Dipole_Debye	3.93743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.684
PM7_LUMO_Energy_ev	-0.463
PM7_COSMO_Area_square_ang	469.64
PM7_COSMO_Volue_cubic_ang	543.04
PM7_Electron_Affinity_ev	0.463
PM7_Ionization_Energy_ev	7.684
PM7_Energy_Gap_ev	7.221
PM7_Global_Hardness_ev	3.6105
PM7_Global_Softness_ev	0.27696994876055947
PM7_Chemical_Potential_ev	-4.0735
PM7_Electronigativity_ev	4.0735
PM7_Back_Donation_Energy_ev	-0.902625
PM7_Electrophilicity_ev	2.297936885472926
OPENEYE_Name	~{N}-[2-(dimethylamino)ethyl]-14-[3-(dimethylamino)propyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide
SMILES	c1cc2c3c(c1C(=O)NCCN(C)C)Nc4ccc(cc4-c3nn2CCCN(C)C)OC
Canonical_SMILES	COc1ccc2c(c1)c1nn(c3c1c([nH]2)c(cc3)C(=O)NCCN(C)C)CCCN(C)C
InChI	1/C24H32N6O2/c1-28(2)12-6-13-30-20-10-8-17(24(31)25-11-14-29(3)4)22-21(20)23(27-30)18-15-16(32-5)7-9-19(18)26-22/h7-10,15,26H,6,11-14H2,1-5H3,(H,25,31)/f/h25H
InChI_3D	1S/C24H32N6O2/c1-28(2)12-6-13-30-20-10-8-17(24(31)25-11-14-29(3)4)22-21(20)23(27-30)18-15-16(32-5)7-9-19(18)26-22/h7-10,15,26H,6,11-14H2,1-5H3,(H,25,31)
AuxInfo	1/1/N:15,16,17,18,19,20,4,1,3,2,23,22,21,24,5,12,8,7,10,9,6,11,13,14,28,27,25,29,30,26,31,32/E:(1,2)(3,4)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s6d8;s4d5;s6s7;s8;;;;;;;s20;s20;;s23;d13;s9s21s25;s10s11;s14s23;s15s16s22;s17s18s24;d14;s12s19;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;/rC:5.223,.0004,0;5.2226,1.0098,0;.8691,-.4983,0;;.8691,1.5157,0;3.4778,1.0036,0;1.7382,1.007,0;4.3482,-.5018,0;4.3519,1.5015,0;1.7395,0,0;3.4786,-.0002,0;0,1.007,0;2.6048,1.5144,0;4.3472,-1.5018,0;4.6473,6.3045,0;3.4136,5.0889,0;6.0751,-5.5036,0;4.3431,-5.5018,0;-1.5211,2.8775,0;5.7851,3.9159,0;5.0728,3.2141,0;5.0833,4.6282,0;5.2117,-3.0027,0;5.2106,-4.0027,0;2.6058,2.5232,0;4.3605,2.5122,0;2.6073,-.4996,0;5.2127,-2.0027,0;4.3814,5.3405,0;5.2096,-5.0027,0;3.4806,-2.0009,0;-1.5181,1.8775,0;5.6558,-.25,0;5.6544,1.2619,0;.8689,-.9983,0;-.4326,-.2507,0;.8691,2.0157,0;5.1293,6.1716,0;4.1654,6.4375,0;4.7803,6.7865,0;3.2877,5.5728,0;3.5394,4.605,0;2.9297,4.963,0;6.3255,-5.0708,0;5.8247,-5.9363,0;6.5079,-5.754,0;4.0935,-5.0685,0;4.5926,-5.9351,0;3.9098,-5.7514,0;-1.0211,2.879,0;-2.0211,2.876,0;-1.5226,3.3775,0;6.1413,4.2669,0;6.1361,3.5598,0;4.7219,3.5702,0;5.4237,2.8579,0;5.4394,4.9792,0;4.7271,4.2773,0;4.7117,-3.0022,0;5.7117,-3.0032,0;5.7106,-4.0032,0;4.7106,-4.0022,0;2.6068,-.9996,0;5.646,-1.7531,0;
Duplicates	CHEMBL111907_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111907_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111907_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111907_p0.sdf