CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111873_p0_t0 (12964)

Formula C₂₃H₃₀N₆O

MW 406.53

InChIKey AKRLGOHRGHUBNG-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.3048

PSA 69.19

MR 122.795

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.45507

PM7_Total_Energy_ev -4640.07951

PM7_Electronic_Energy_ev -41437.33512

PM7_Dipole_Debye 10.47212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.861

PM7_LUMO_Energy_ev -1.326

PM7_COSMO_Area_square_ang 445.82

PM7_COSMO_Volue_cubic_ang 505.37

PM7_Electron_Affinity_ev 1.326

PM7_Ionization_Energy_ev 7.861

PM7_Energy_Gap_ev 6.535

PM7_Global_Hardness_ev 3.2675

PM7_Global_Softness_ev 0.306044376434583

PM7_Chemical_Potential_ev -4.5935

PM7_Electronigativity_ev 4.5935

PM7_Back_Donation_Energy_ev -0.816875

PM7_Electrophilicity_ev 3.2288052410099466

OPENEYE_Name (14~{S})-~{N}-[2-(dimethylamino)ethyl]-14-[3-(dimethylamino)propyl]-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)CCCN(C)C)C(=O)NCCN(C)C

Canonical_SMILES CN(CCNC(=O)c1ccc2c3c1nc1ccccc1c3[nH]n2CCCN(C)C)C

InChI 1/C23H30N6O/c1-27(2)13-7-14-29-19-11-10-17(23(30)24-12-15-28(3)4)21-20(19)22(26-29)16-8-5-6-9-18(16)25-21/h5-6,8-11,26H,7,12-15H2,1-4H3,(H,24,30)/f/h24H

InChI_3D 1S/C23H30N6O/c1-27(2)13-7-14-29-19-11-10-17(23(30)24-12-15-28(3)4)21-20(19)22(26-29)16-8-5-6-9-18(16)25-21/h5-6,8-11,26H,7,12-15H2,1-4H3,(H,24,30)

AuxInfo 1/1/N:15,16,17,18,1,2,19,3,5,4,6,22,21,20,23,7,9,10,12,8,11,13,14,27,24,25,28,29,26,30/E:(1,2)(3,4)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;d3;;d4;d5s7;s8s9;d6s8;s7d8;s9;;;;;;s19;s19;;s22;s10d11;s13;s12s20s25;s14s22;s15s16s21;s17s18s23;d14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;/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;6.9581,6.2875,0;8.1737,5.0537,0;.9805,-2.1323,0;.9787,-3.8644,0;5.7851,3.9159,0;5.0728,3.2141,0;6.4974,4.6178,0;3.4796,-3.0009,0;2.4796,-2.9999,0;2.6073,-.4996,0;2.6058,2.5232,0;4.3605,2.5122,0;3.4806,-2.0009,0;7.2097,5.3197,0;1.4796,-2.9988,0;5.2127,-2.0027,0;-.4338,1.2557,0;-.4326,-.2507,0;.8691,2.0157,0;5.6558,-.25,0;.8689,-.9983,0;5.6544,1.2619,0;7.442,6.4133,0;6.4742,6.1616,0;6.8322,6.7714,0;8.3067,5.5357,0;8.0408,4.5717,0;8.6557,4.9207,0;1.4138,-1.8828,0;.5472,-2.3819,0;.7309,-1.699,0;.546,-3.6139,0;1.4115,-4.1148,0;.7283,-4.2971,0;5.4342,4.2721,0;6.1361,3.5598,0;5.4237,2.8579,0;4.7219,3.5702,0;6.1465,4.9739,0;6.8484,4.2616,0;3.9796,-3.0014,0;3.4791,-3.5009,0;2.4801,-2.4999,0;2.4791,-3.4999,0;2.2535,2.878,0;3.0479,-1.7505,0;

Duplicates CHEMBL111873_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111873_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111873_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111873_p0_t0.sdf

Formula	C₂₃H₃₀N₆O
MW	406.53
InChIKey	AKRLGOHRGHUBNG-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.3048
PSA	69.19
MR	122.795
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.45507
PM7_Total_Energy_ev	-4640.07951
PM7_Electronic_Energy_ev	-41437.33512
PM7_Dipole_Debye	10.47212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.861
PM7_LUMO_Energy_ev	-1.326
PM7_COSMO_Area_square_ang	445.82
PM7_COSMO_Volue_cubic_ang	505.37
PM7_Electron_Affinity_ev	1.326
PM7_Ionization_Energy_ev	7.861
PM7_Energy_Gap_ev	6.535
PM7_Global_Hardness_ev	3.2675
PM7_Global_Softness_ev	0.306044376434583
PM7_Chemical_Potential_ev	-4.5935
PM7_Electronigativity_ev	4.5935
PM7_Back_Donation_Energy_ev	-0.816875
PM7_Electrophilicity_ev	3.2288052410099466
OPENEYE_Name	(14~{S})-~{N}-[2-(dimethylamino)ethyl]-14-[3-(dimethylamino)propyl]-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)CCCN(C)C)C(=O)NCCN(C)C
Canonical_SMILES	CN(CCNC(=O)c1ccc2c3c1nc1ccccc1c3[nH]n2CCCN(C)C)C
InChI	1/C23H30N6O/c1-27(2)13-7-14-29-19-11-10-17(23(30)24-12-15-28(3)4)21-20(19)22(26-29)16-8-5-6-9-18(16)25-21/h5-6,8-11,26H,7,12-15H2,1-4H3,(H,24,30)/f/h24H
InChI_3D	1S/C23H30N6O/c1-27(2)13-7-14-29-19-11-10-17(23(30)24-12-15-28(3)4)21-20(19)22(26-29)16-8-5-6-9-18(16)25-21/h5-6,8-11,26H,7,12-15H2,1-4H3,(H,24,30)
AuxInfo	1/1/N:15,16,17,18,1,2,19,3,5,4,6,22,21,20,23,7,9,10,12,8,11,13,14,27,24,25,28,29,26,30/E:(1,2)(3,4)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;d3;;d4;d5s7;s8s9;d6s8;s7d8;s9;;;;;;s19;s19;;s22;s10d11;s13;s12s20s25;s14s22;s15s16s21;s17s18s23;d14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;/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;6.9581,6.2875,0;8.1737,5.0537,0;.9805,-2.1323,0;.9787,-3.8644,0;5.7851,3.9159,0;5.0728,3.2141,0;6.4974,4.6178,0;3.4796,-3.0009,0;2.4796,-2.9999,0;2.6073,-.4996,0;2.6058,2.5232,0;4.3605,2.5122,0;3.4806,-2.0009,0;7.2097,5.3197,0;1.4796,-2.9988,0;5.2127,-2.0027,0;-.4338,1.2557,0;-.4326,-.2507,0;.8691,2.0157,0;5.6558,-.25,0;.8689,-.9983,0;5.6544,1.2619,0;7.442,6.4133,0;6.4742,6.1616,0;6.8322,6.7714,0;8.3067,5.5357,0;8.0408,4.5717,0;8.6557,4.9207,0;1.4138,-1.8828,0;.5472,-2.3819,0;.7309,-1.699,0;.546,-3.6139,0;1.4115,-4.1148,0;.7283,-4.2971,0;5.4342,4.2721,0;6.1361,3.5598,0;5.4237,2.8579,0;4.7219,3.5702,0;6.1465,4.9739,0;6.8484,4.2616,0;3.9796,-3.0014,0;3.4791,-3.5009,0;2.4801,-2.4999,0;2.4791,-3.4999,0;2.2535,2.878,0;3.0479,-1.7505,0;
Duplicates	CHEMBL111873_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111873_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111873_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111873_p0_t0.sdf