CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108596_s0 (9210)

Formula C₂₃H₂₀N₂O

MW 340.42

InChIKey PMSIXJNBLBJFJA-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.6364

PSA 41.99

MR 102.842

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.26758

PM7_Total_Energy_ev -3762.47888

PM7_Electronic_Energy_ev -31767.14527

PM7_Dipole_Debye 4.87035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev -0.283

PM7_COSMO_Area_square_ang 348.49

PM7_COSMO_Volue_cubic_ang 415.28

PM7_Electron_Affinity_ev 0.283

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 9.097

PM7_Global_Hardness_ev 4.5485

PM7_Global_Softness_ev 0.21985269869187643

PM7_Chemical_Potential_ev -4.8315

PM7_Electronigativity_ev 4.8315

PM7_Back_Donation_Energy_ev -1.137125

PM7_Electrophilicity_ev 2.566053891392767

OPENEYE_Name (15~{R},16~{S})-16-methyl-~{N}-(4-pyridyl)tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

SMILES c1ccc2c(c1)C3c4ccccc4C2C(C3C(=O)Nc5ccncc5)C

Canonical_SMILES O=C([C@@H]1[C@@H](C)[C@@H]2c3c([C@H]1c1c2cccc1)cccc3)Nc1ccncc1

InChI 1/C23H20N2O/c1-14-20-16-6-2-4-8-18(16)22(19-9-5-3-7-17(19)20)21(14)23(26)25-15-10-12-24-13-11-15/h2-14,20-22H,1H3,(H,24,25,26)/f/h25H

InChI_3D 1S/C23H20N2O/c1-14-20-16-6-2-4-8-18(16)22(19-9-5-3-7-17(19)20)21(14)23(26)25-15-10-12-24-13-11-15/h2-14,20-22H,1H3,(H,24,25,26)/t14-,20-,21+,22+/m0/s1

AuxInfo 1/1/N:23,3,4,1,2,7,8,5,6,9,10,11,12,22,17,15,16,13,14,20,21,19,18,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;s10;d5;d6;d7s13;d8s14;s9d10;;s13s14;s15s16;s18s19;s20s21;s22;s11d12;s17s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s21;s22;s23;s23;s23;s25;/rC:6.5873,-.1241,0;-.3625,-2.2419,0;6.9982,-1.4658,0;.0429,-3.585,0;5.2181,.1942,0;.6005,-1.2226,0;6.0398,-2.4891,0;1.4109,-3.9093,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.269,-.834,0;1.9589,-1.5415,0;4.6799,-2.1758,0;2.364,-2.8849,0;;.866,-2.25,0;2.9078,-.5247,0;3.7294,-3.208,0;2.3816,-1.375,0;2.7655,-2.725,0;2.5499,-3.7014,0;0,2.0104,0;0,-1.75,0;.866,-3.25,0;6.9285,.2414,0;-.8491,-2.1269,0;7.4853,-1.5787,0;-.2999,-3.9491,0;5.0711,.6721,0;.4567,-.7437,0;6.1856,-2.9674,0;1.5559,-4.3878,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.7608,-.0467,0;3.8758,-3.6861,0;2.0335,-1.0161,0;2.2657,-2.7399,0;3.0381,-3.8092,0;2.0616,-3.5936,0;2.4421,-4.1897,0;-.433,-2,0;

Duplicates CHEMBL108596_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108596_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108596_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108596_s0.sdf

Formula	C₂₃H₂₀N₂O
MW	340.42
InChIKey	PMSIXJNBLBJFJA-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.6364
PSA	41.99
MR	102.842
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.26758
PM7_Total_Energy_ev	-3762.47888
PM7_Electronic_Energy_ev	-31767.14527
PM7_Dipole_Debye	4.87035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	-0.283
PM7_COSMO_Area_square_ang	348.49
PM7_COSMO_Volue_cubic_ang	415.28
PM7_Electron_Affinity_ev	0.283
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	9.097
PM7_Global_Hardness_ev	4.5485
PM7_Global_Softness_ev	0.21985269869187643
PM7_Chemical_Potential_ev	-4.8315
PM7_Electronigativity_ev	4.8315
PM7_Back_Donation_Energy_ev	-1.137125
PM7_Electrophilicity_ev	2.566053891392767
OPENEYE_Name	(15~{R},16~{S})-16-methyl-~{N}-(4-pyridyl)tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILES	c1ccc2c(c1)C3c4ccccc4C2C(C3C(=O)Nc5ccncc5)C
Canonical_SMILES	O=C([C@@H]1[C@@H](C)[C@@H]2c3c([C@H]1c1c2cccc1)cccc3)Nc1ccncc1
InChI	1/C23H20N2O/c1-14-20-16-6-2-4-8-18(16)22(19-9-5-3-7-17(19)20)21(14)23(26)25-15-10-12-24-13-11-15/h2-14,20-22H,1H3,(H,24,25,26)/f/h25H
InChI_3D	1S/C23H20N2O/c1-14-20-16-6-2-4-8-18(16)22(19-9-5-3-7-17(19)20)21(14)23(26)25-15-10-12-24-13-11-15/h2-14,20-22H,1H3,(H,24,25,26)/t14-,20-,21+,22+/m0/s1
AuxInfo	1/1/N:23,3,4,1,2,7,8,5,6,9,10,11,12,22,17,15,16,13,14,20,21,19,18,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;s10;d5;d6;d7s13;d8s14;s9d10;;s13s14;s15s16;s18s19;s20s21;s22;s11d12;s17s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s21;s22;s23;s23;s23;s25;/rC:6.5873,-.1241,0;-.3625,-2.2419,0;6.9982,-1.4658,0;.0429,-3.585,0;5.2181,.1942,0;.6005,-1.2226,0;6.0398,-2.4891,0;1.4109,-3.9093,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.269,-.834,0;1.9589,-1.5415,0;4.6799,-2.1758,0;2.364,-2.8849,0;;.866,-2.25,0;2.9078,-.5247,0;3.7294,-3.208,0;2.3816,-1.375,0;2.7655,-2.725,0;2.5499,-3.7014,0;0,2.0104,0;0,-1.75,0;.866,-3.25,0;6.9285,.2414,0;-.8491,-2.1269,0;7.4853,-1.5787,0;-.2999,-3.9491,0;5.0711,.6721,0;.4567,-.7437,0;6.1856,-2.9674,0;1.5559,-4.3878,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.7608,-.0467,0;3.8758,-3.6861,0;2.0335,-1.0161,0;2.2657,-2.7399,0;3.0381,-3.8092,0;2.0616,-3.5936,0;2.4421,-4.1897,0;-.433,-2,0;
Duplicates	CHEMBL108596_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108596_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108596_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108596_s0.sdf