CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108041 (8602)

Formula C₂₄H₁₉NO

MW 337.42

InChIKey JLXYPOYITZTAHY-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 4.9111

PSA 29.1

MR 103.035

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.27963

PM7_Total_Energy_ev -3684.64475

PM7_Electronic_Energy_ev -30074.65471

PM7_Dipole_Debye 3.86217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.291

PM7_LUMO_Energy_ev -0.167

PM7_COSMO_Area_square_ang 364.98

PM7_COSMO_Volue_cubic_ang 413.11

PM7_Electron_Affinity_ev 0.167

PM7_Ionization_Energy_ev 9.291

PM7_Energy_Gap_ev 9.124

PM7_Global_Hardness_ev 4.562

PM7_Global_Softness_ev 0.21920210434020165

PM7_Chemical_Potential_ev -4.729

PM7_Electronigativity_ev 4.729

PM7_Back_Donation_Energy_ev -1.1405

PM7_Electrophilicity_ev 2.451056663743972

OPENEYE_Name ~{N}-benzyltetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxamide

SMILES c1ccc(cc1)CNC(=O)C2=CC3c4ccccc4C2c5c3cccc5

Canonical_SMILES O=C(C1=C[C@@H]2c3c([C@H]1c1c2cccc1)cccc3)NCc1ccccc1

InChI 1/C24H19NO/c26-24(25-15-16-8-2-1-3-9-16)22-14-21-17-10-4-6-12-19(17)23(22)20-13-7-5-11-18(20)21/h1-14,21,23H,15H2,(H,25,26)/f/h25H

InChI_3D 1S/C24H19NO/c26-24(25-15-16-8-2-1-3-9-16)22-14-21-17-10-4-6-12-19(17)23(22)20-13-7-5-11-18(20)21/h1-14,21,23H,15H2,(H,25,26)/t21-,23+

AuxInfo 1/1/N:1,6,7,2,3,4,5,12,13,8,9,10,11,19,24,18,14,15,16,17,22,20,23,21,25,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;s2;s3;s4;s5;s6;d7;d8;d9;d10s14;d11s15;d12s13;;d19;s20;s14s15s19;s16s17s20;s18;s21s24;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s22;s23;s24;s24;s25;/rC:1.6858,5.6349,0;;7.2653,-.01,0;0,1.4032,0;7.271,1.393,0;1.5542,4.6436,0;2.6079,6.022,0;1.216,-.7053,0;6.0461,-.7026,0;1.216,2.101,0;6.0579,2.1036,0;2.3528,4.0331,0;3.4065,5.4115,0;2.4246,0,0;4.8406,0,0;2.4246,1.4032,0;4.8466,1.4032,0;3.283,4.414,0;4.3877,-.0354,0;4.4159,1.3678,0;5.3391,1.7522,0;3.6356,-.6944,0;3.6356,2.1119,0;4.6733,3.3512,0;5.4678,2.7438,0;6.1335,1.1449,0;1.2886,5.9386,0;-.4333,-.2496,0;7.6969,-.2624,0;-.4327,1.6538,0;7.7053,1.6408,0;1.0924,4.4521,0;2.6716,6.5179,0;1.2167,-1.2053,0;6.0433,-1.2026,0;1.2167,2.601,0;6.0593,2.6036,0;2.287,3.5374,0;3.8675,5.605,0;4.841,-.2464,0;3.6361,-1.1944,0;3.6356,2.6119,0;4.3697,2.9539,0;4.977,3.7484,0;5.9294,2.936,0;

Duplicates CHEMBL108041

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108041.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108041.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108041.sdf

Formula	C₂₄H₁₉NO
MW	337.42
InChIKey	JLXYPOYITZTAHY-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	4.9111
PSA	29.1
MR	103.035
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.27963
PM7_Total_Energy_ev	-3684.64475
PM7_Electronic_Energy_ev	-30074.65471
PM7_Dipole_Debye	3.86217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.291
PM7_LUMO_Energy_ev	-0.167
PM7_COSMO_Area_square_ang	364.98
PM7_COSMO_Volue_cubic_ang	413.11
PM7_Electron_Affinity_ev	0.167
PM7_Ionization_Energy_ev	9.291
PM7_Energy_Gap_ev	9.124
PM7_Global_Hardness_ev	4.562
PM7_Global_Softness_ev	0.21920210434020165
PM7_Chemical_Potential_ev	-4.729
PM7_Electronigativity_ev	4.729
PM7_Back_Donation_Energy_ev	-1.1405
PM7_Electrophilicity_ev	2.451056663743972
OPENEYE_Name	~{N}-benzyltetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxamide
SMILES	c1ccc(cc1)CNC(=O)C2=CC3c4ccccc4C2c5c3cccc5
Canonical_SMILES	O=C(C1=C[C@@H]2c3c([C@H]1c1c2cccc1)cccc3)NCc1ccccc1
InChI	1/C24H19NO/c26-24(25-15-16-8-2-1-3-9-16)22-14-21-17-10-4-6-12-19(17)23(22)20-13-7-5-11-18(20)21/h1-14,21,23H,15H2,(H,25,26)/f/h25H
InChI_3D	1S/C24H19NO/c26-24(25-15-16-8-2-1-3-9-16)22-14-21-17-10-4-6-12-19(17)23(22)20-13-7-5-11-18(20)21/h1-14,21,23H,15H2,(H,25,26)/t21-,23+
AuxInfo	1/1/N:1,6,7,2,3,4,5,12,13,8,9,10,11,19,24,18,14,15,16,17,22,20,23,21,25,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;s2;s3;s4;s5;s6;d7;d8;d9;d10s14;d11s15;d12s13;;d19;s20;s14s15s19;s16s17s20;s18;s21s24;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s22;s23;s24;s24;s25;/rC:1.6858,5.6349,0;;7.2653,-.01,0;0,1.4032,0;7.271,1.393,0;1.5542,4.6436,0;2.6079,6.022,0;1.216,-.7053,0;6.0461,-.7026,0;1.216,2.101,0;6.0579,2.1036,0;2.3528,4.0331,0;3.4065,5.4115,0;2.4246,0,0;4.8406,0,0;2.4246,1.4032,0;4.8466,1.4032,0;3.283,4.414,0;4.3877,-.0354,0;4.4159,1.3678,0;5.3391,1.7522,0;3.6356,-.6944,0;3.6356,2.1119,0;4.6733,3.3512,0;5.4678,2.7438,0;6.1335,1.1449,0;1.2886,5.9386,0;-.4333,-.2496,0;7.6969,-.2624,0;-.4327,1.6538,0;7.7053,1.6408,0;1.0924,4.4521,0;2.6716,6.5179,0;1.2167,-1.2053,0;6.0433,-1.2026,0;1.2167,2.601,0;6.0593,2.6036,0;2.287,3.5374,0;3.8675,5.605,0;4.841,-.2464,0;3.6361,-1.1944,0;3.6356,2.6119,0;4.3697,2.9539,0;4.977,3.7484,0;5.9294,2.936,0;
Duplicates	CHEMBL108041
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108041.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108041.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108041.sdf