CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110097_s0 (10888)

Formula C₂₂H₂₄N₂O₂

MW 348.44

InChIKey MCXJKBWYUVHKDK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.6862

PSA 40.62

MR 101.44

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.26503

PM7_Total_Energy_ev -3989.07243

PM7_Electronic_Energy_ev -35504.22636

PM7_Dipole_Debye 0.60834

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev 0.159

PM7_COSMO_Area_square_ang 350.77

PM7_COSMO_Volue_cubic_ang 434.45

PM7_Electron_Affinity_ev -0.159

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 9.206

PM7_Global_Hardness_ev 4.603

PM7_Global_Softness_ev 0.21724961981316532

PM7_Chemical_Potential_ev -4.444

PM7_Electronigativity_ev 4.444

PM7_Back_Donation_Energy_ev -1.15075

PM7_Electrophilicity_ev 2.1452461438192483

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

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

Canonical_SMILES O=C([C@H]1[C@@H]2c3ccccc3[C@H]([C@@H]1C(=O)N(C)C)c1c2cccc1)N(C)C

InChI 1/C22H24N2O2/c1-23(2)21(25)19-17-13-9-5-7-11-15(13)18(20(19)22(26)24(3)4)16-12-8-6-10-14(16)17/h5-12,17-20H,1-4H3

InChI_3D 1S/C22H24N2O2/c1-23(2)21(25)19-17-13-9-5-7-11-15(13)18(20(19)22(26)24(3)4)16-12-8-6-10-14(16)17/h5-12,17-20H,1-4H3/t17-,18+,19-,20-/m0/s1

AuxInfo 1/0/N:19,20,21,22,1,3,2,4,5,7,6,8,9,11,10,12,15,16,17,18,13,14,23,24,25,26/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;;s9s11;s10s12;s13s15;s14s16s17;;;;;s13s19s20;s14s21s22;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;0,1.4032,0;7.2653,-.01,0;7.271,1.393,0;1.216,-.7053,0;1.216,2.101,0;6.0461,-.7026,0;6.0579,2.1036,0;2.4246,0,0;2.4246,1.4032,0;4.8406,0,0;4.8466,1.4032,0;5.1849,-1.5933,0;5.277,2.8913,0;3.6356,-.6944,0;3.6356,2.1119,0;4.3877,-.0354,0;4.4159,1.3678,0;3.643,-2.3823,0;5.0973,-3.3231,0;3.7692,3.7436,0;5.2612,4.6232,0;4.6417,-2.4329,0;4.7691,3.7527,0;6.1836,-1.6439,0;6.277,2.9004,0;-.4333,-.2496,0;-.4327,1.6538,0;7.6969,-.2624,0;7.7053,1.6408,0;1.2167,-1.2053,0;1.2167,2.601,0;6.0433,-1.2026,0;6.0593,2.6036,0;3.6361,-1.1944,0;3.6356,2.6119,0;4.8749,.0769,0;4.8981,1.2357,0;3.6683,-1.8829,0;3.6177,-2.8817,0;3.1436,-2.357,0;4.6521,-3.5509,0;5.5424,-3.0953,0;5.325,-3.7682,0;3.7737,3.2436,0;3.7646,4.2435,0;3.2692,3.739,0;4.8259,4.8693,0;5.5073,5.0585,0;5.6965,4.3772,0;

Duplicates CHEMBL110097_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110097_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110097_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110097_s0.sdf

Formula	C₂₂H₂₄N₂O₂
MW	348.44
InChIKey	MCXJKBWYUVHKDK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.6862
PSA	40.62
MR	101.44
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.26503
PM7_Total_Energy_ev	-3989.07243
PM7_Electronic_Energy_ev	-35504.22636
PM7_Dipole_Debye	0.60834
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	0.159
PM7_COSMO_Area_square_ang	350.77
PM7_COSMO_Volue_cubic_ang	434.45
PM7_Electron_Affinity_ev	-0.159
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	9.206
PM7_Global_Hardness_ev	4.603
PM7_Global_Softness_ev	0.21724961981316532
PM7_Chemical_Potential_ev	-4.444
PM7_Electronigativity_ev	4.444
PM7_Back_Donation_Energy_ev	-1.15075
PM7_Electrophilicity_ev	2.1452461438192483
OPENEYE_Name	(15~{S},16~{S})-~{N}15,~{N}15,~{N}16,~{N}16-tetramethyltetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide
SMILES	c1ccc2c(c1)C3c4ccccc4C2C(C3C(=O)N(C)C)C(=O)N(C)C
Canonical_SMILES	O=C([C@H]1[C@@H]2c3ccccc3[C@H]([C@@H]1C(=O)N(C)C)c1c2cccc1)N(C)C
InChI	1/C22H24N2O2/c1-23(2)21(25)19-17-13-9-5-7-11-15(13)18(20(19)22(26)24(3)4)16-12-8-6-10-14(16)17/h5-12,17-20H,1-4H3
InChI_3D	1S/C22H24N2O2/c1-23(2)21(25)19-17-13-9-5-7-11-15(13)18(20(19)22(26)24(3)4)16-12-8-6-10-14(16)17/h5-12,17-20H,1-4H3/t17-,18+,19-,20-/m0/s1
AuxInfo	1/0/N:19,20,21,22,1,3,2,4,5,7,6,8,9,11,10,12,15,16,17,18,13,14,23,24,25,26/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;;s9s11;s10s12;s13s15;s14s16s17;;;;;s13s19s20;s14s21s22;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;0,1.4032,0;7.2653,-.01,0;7.271,1.393,0;1.216,-.7053,0;1.216,2.101,0;6.0461,-.7026,0;6.0579,2.1036,0;2.4246,0,0;2.4246,1.4032,0;4.8406,0,0;4.8466,1.4032,0;5.1849,-1.5933,0;5.277,2.8913,0;3.6356,-.6944,0;3.6356,2.1119,0;4.3877,-.0354,0;4.4159,1.3678,0;3.643,-2.3823,0;5.0973,-3.3231,0;3.7692,3.7436,0;5.2612,4.6232,0;4.6417,-2.4329,0;4.7691,3.7527,0;6.1836,-1.6439,0;6.277,2.9004,0;-.4333,-.2496,0;-.4327,1.6538,0;7.6969,-.2624,0;7.7053,1.6408,0;1.2167,-1.2053,0;1.2167,2.601,0;6.0433,-1.2026,0;6.0593,2.6036,0;3.6361,-1.1944,0;3.6356,2.6119,0;4.8749,.0769,0;4.8981,1.2357,0;3.6683,-1.8829,0;3.6177,-2.8817,0;3.1436,-2.357,0;4.6521,-3.5509,0;5.5424,-3.0953,0;5.325,-3.7682,0;3.7737,3.2436,0;3.7646,4.2435,0;3.2692,3.739,0;4.8259,4.8693,0;5.5073,5.0585,0;5.6965,4.3772,0;
Duplicates	CHEMBL110097_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110097_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110097_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110097_s0.sdf