CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108585 (9202)

Formula C₂₄H₂₂N₂O₃

MW 386.45

InChIKey SUISDQQXHADDFV-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.54

logP 5.7243

PSA 59.92

MR 114.795

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.95188

PM7_Total_Energy_ev -4501.33836

PM7_Electronic_Energy_ev -36248.61244

PM7_Dipole_Debye 3.7808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev -0.259

PM7_COSMO_Area_square_ang 414.35

PM7_COSMO_Volue_cubic_ang 463.52

PM7_Electron_Affinity_ev 0.259

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 8.583

PM7_Global_Hardness_ev 4.2915

PM7_Global_Softness_ev 0.2330187580100198

PM7_Chemical_Potential_ev -4.5505

PM7_Electronigativity_ev 4.5505

PM7_Back_Donation_Energy_ev -1.072875

PM7_Electrophilicity_ev 2.412565565653035

OPENEYE_Name [(~{E})-(6-methoxytetralin-1-ylidene)amino] ~{N}-(2-phenylphenyl)carbamate

SMILES c1ccc(cc1)c2ccccc2NC(=O)ON=C3c4ccc(cc4CCC3)OC

Canonical_SMILES COc1ccc2c(c1)CCC/C/2=NOC(=O)Nc1ccccc1c1ccccc1

InChI 1/C24H22N2O3/c1-28-19-14-15-21-18(16-19)10-7-13-23(21)26-29-24(27)25-22-12-6-5-11-20(22)17-8-3-2-4-9-17/h2-6,8-9,11-12,14-16H,7,10,13H2,1H3,(H,25,27)/f/h25H

InChI_3D 1S/C24H22N2O3/c1-28-19-14-15-21-18(16-19)10-7-13-23(21)26-29-24(27)25-22-12-6-5-11-20(22)17-8-3-2-4-9-17/h2-6,8-9,11-12,14-16H,7,10,13H2,1H3,(H,25,27)/b26-23+

AuxInfo 1/1/N:24,1,2,3,4,5,23,6,7,21,8,10,22,11,9,12,13,16,18,14,15,17,19,20,26,25,27,28,29/E:(3,4)(8,9)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d9;;d6s7;d8s13;s9;s12d15;d10s14;s11d12;s15;;s16;s19;s21s22;;w19;s17s20;d20;s18s24;s20s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s24;s26;/rC:-3.2582,-3.1353,0;-3.2583,-4.1354,0;-2.395,-2.6304,0;.871,-6.5091,0;1.7386,-6.0117,0;-2.3863,-4.6355,0;-1.5231,-3.1305,0;.0036,-6.0115,0;.8679,-.4978,0;1.7387,-5.0065,0;;.8679,1.5135,0;-1.5143,-4.1356,0;.0037,-5.0063,0;1.7371,0,0;1.7358,1.0057,0;.8713,-4.4987,0;0,1.0057,0;2.6038,-.4989,0;1.7375,-2.9988,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;-1.732,1.0007,0;2.6037,-1.4989,0;.8714,-3.4987,0;2.6034,-3.4989,0;-.8675,1.5032,0;1.7376,-1.9988,0;-3.6919,-2.8866,0;-3.6909,-4.386,0;-2.3972,-2.1304,0;.871,-7.0091,0;2.1712,-6.2624,0;-2.3864,-5.1355,0;-1.0915,-2.878,0;-.4291,-6.2621,0;.8677,-.9978,0;2.1725,-4.7578,0;-.4327,-.2506,0;.8679,2.0135,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;.4384,-3.2486,0;

Duplicates CHEMBL108585

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108585.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108585.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108585.sdf

Formula	C₂₄H₂₂N₂O₃
MW	386.45
InChIKey	SUISDQQXHADDFV-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.54
logP	5.7243
PSA	59.92
MR	114.795
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.95188
PM7_Total_Energy_ev	-4501.33836
PM7_Electronic_Energy_ev	-36248.61244
PM7_Dipole_Debye	3.7808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	-0.259
PM7_COSMO_Area_square_ang	414.35
PM7_COSMO_Volue_cubic_ang	463.52
PM7_Electron_Affinity_ev	0.259
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	8.583
PM7_Global_Hardness_ev	4.2915
PM7_Global_Softness_ev	0.2330187580100198
PM7_Chemical_Potential_ev	-4.5505
PM7_Electronigativity_ev	4.5505
PM7_Back_Donation_Energy_ev	-1.072875
PM7_Electrophilicity_ev	2.412565565653035
OPENEYE_Name	[(~{E})-(6-methoxytetralin-1-ylidene)amino] ~{N}-(2-phenylphenyl)carbamate
SMILES	c1ccc(cc1)c2ccccc2NC(=O)ON=C3c4ccc(cc4CCC3)OC
Canonical_SMILES	COc1ccc2c(c1)CCC/C/2=NOC(=O)Nc1ccccc1c1ccccc1
InChI	1/C24H22N2O3/c1-28-19-14-15-21-18(16-19)10-7-13-23(21)26-29-24(27)25-22-12-6-5-11-20(22)17-8-3-2-4-9-17/h2-6,8-9,11-12,14-16H,7,10,13H2,1H3,(H,25,27)/f/h25H
InChI_3D	1S/C24H22N2O3/c1-28-19-14-15-21-18(16-19)10-7-13-23(21)26-29-24(27)25-22-12-6-5-11-20(22)17-8-3-2-4-9-17/h2-6,8-9,11-12,14-16H,7,10,13H2,1H3,(H,25,27)/b26-23+
AuxInfo	1/1/N:24,1,2,3,4,5,23,6,7,21,8,10,22,11,9,12,13,16,18,14,15,17,19,20,26,25,27,28,29/E:(3,4)(8,9)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d9;;d6s7;d8s13;s9;s12d15;d10s14;s11d12;s15;;s16;s19;s21s22;;w19;s17s20;d20;s18s24;s20s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s24;s26;/rC:-3.2582,-3.1353,0;-3.2583,-4.1354,0;-2.395,-2.6304,0;.871,-6.5091,0;1.7386,-6.0117,0;-2.3863,-4.6355,0;-1.5231,-3.1305,0;.0036,-6.0115,0;.8679,-.4978,0;1.7387,-5.0065,0;;.8679,1.5135,0;-1.5143,-4.1356,0;.0037,-5.0063,0;1.7371,0,0;1.7358,1.0057,0;.8713,-4.4987,0;0,1.0057,0;2.6038,-.4989,0;1.7375,-2.9988,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;-1.732,1.0007,0;2.6037,-1.4989,0;.8714,-3.4987,0;2.6034,-3.4989,0;-.8675,1.5032,0;1.7376,-1.9988,0;-3.6919,-2.8866,0;-3.6909,-4.386,0;-2.3972,-2.1304,0;.871,-7.0091,0;2.1712,-6.2624,0;-2.3864,-5.1355,0;-1.0915,-2.878,0;-.4291,-6.2621,0;.8677,-.9978,0;2.1725,-4.7578,0;-.4327,-.2506,0;.8679,2.0135,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;.4384,-3.2486,0;
Duplicates	CHEMBL108585
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108585.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108585.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108585.sdf