CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190997 (2533265)

Formula C₃₄H₄₄N₂O₃

MW 528.73

InChIKey BSTCSVVVYCMKAR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 8.25

logP 7.1443

PSA 49.85

MR 161.112

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.94274

PM7_Total_Energy_ev -6028.57976

PM7_Electronic_Energy_ev -63968.54588

PM7_Dipole_Debye 6.81929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.752

PM7_LUMO_Energy_ev -0.623

PM7_COSMO_Area_square_ang 553.51

PM7_COSMO_Volue_cubic_ang 680.13

PM7_Electron_Affinity_ev 0.623

PM7_Ionization_Energy_ev 7.752

PM7_Energy_Gap_ev 7.129

PM7_Global_Hardness_ev 3.5645

PM7_Global_Softness_ev 0.28054425585636134

PM7_Chemical_Potential_ev -4.1875

PM7_Electronigativity_ev 4.1875

PM7_Back_Donation_Energy_ev -0.891125

PM7_Electrophilicity_ev 2.459693680740637

OPENEYE_Name methyl (~{E})-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate

SMILES c1cc(cc(c1)N(C(=O)C2CCCCC2)CC34CCC(CC3)(CC4)c5ccc(cc5)N(C)C)C=CC(=O)OC

Canonical_SMILES COC(=O)/C=C/c1cccc(c1)N(C(=O)C1CCCCC1)C[C@]12CC[C@](CC1)(CC2)c1ccc(cc1)N(C)C

InChI 1/C34H44N2O3/c1-35(2)29-15-13-28(14-16-29)34-21-18-33(19-22-34,20-23-34)25-36(32(38)27-9-5-4-6-10-27)30-11-7-8-26(24-30)12-17-31(37)39-3/h7-8,11-17,24,27H,4-6,9-10,18-23,25H2,1-3H3

InChI_3D 1S/C34H44N2O3/c1-35(2)29-15-13-28(14-16-29)34-21-18-33(19-22-34,20-23-34)25-36(32(38)27-9-5-4-6-10-27)30-11-7-8-26(24-30)12-17-31(37)39-3/h7-8,11-17,24,27H,4-6,9-10,18-23,25H2,1-3H3/b17-12+/t33-,34+

AuxInfo 1/0/N:31,32,33,17,18,19,1,2,20,21,5,13,3,4,6,7,14,25,26,27,22,23,24,8,34,9,28,10,11,12,15,16,30,29,36,35,37,38,39/E:(1,2)(5,6)(9,10)(13,14)(15,16)(18,19,20)(21,22,23)/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;s6d7;d5s8;s9;w13;s14;;;s17;s17;s18;s19;;;;s22;s23;s24;s16s20s21;s10s22s23s24;s25s26s27;;;;s30;s12s16s34;s11s31s32;d15;d16;s15s33;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;/rC:.9904,6.155,0;1.855,5.6525,0;-1.6196,-2.1566,0;.1154,-2.1566,0;.1199,5.6524,0;-1.6196,-3.1618,0;.1154,-3.1618,0;.9874,4.1499,0;1.8579,4.6525,0;-.7521,-1.6591,0;-.7521,-3.6695,0;.1139,4.6473,0;3.3747,3.7797,0;4.24,4.2809,0;4.2385,5.2809,0;-1.6181,4.6473,0;-5.1128,4.1253,0;-4.4707,4.892,0;-4.7754,3.1839,0;-3.4812,4.7155,0;-3.7858,3.0074,0;;-1.9631,.0354,0;.4589,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-3.1337,3.7723,0;-.7521,-.6591,0;-.7521,2.1473,0;-1.6181,-5.1695,0;.1139,-5.1695,0;5.1024,6.7822,0;-.7521,3.1473,0;-.7521,4.1473,0;-.7521,-4.6695,0;3.3718,5.7797,0;-1.6181,5.6473,0;5.1038,5.7822,0;.9911,6.655,0;2.288,5.9025,0;-2.0522,-1.906,0;.5481,-1.906,0;-.3124,5.9037,0;-2.0533,-3.4105,0;.5491,-3.4105,0;.9888,3.6499,0;3.3754,3.2797,0;4.6734,4.0316,0;-5.5466,3.8766,0;-5.4338,4.5086,0;-4.9038,5.142,0;-4.2993,5.3616,0;-4.7769,2.6839,0;-5.2681,3.099,0;-3.4812,5.2155,0;-2.9889,4.8033,0;-3.3543,2.7549,0;-3.9587,2.5383,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-2.8138,3.388,0;-1.8681,-4.7365,0;-1.3681,-5.6025,0;-2.0511,-5.4195,0;-.1361,-5.6025,0;.3639,-4.7365,0;.5469,-5.4195,0;5.6024,6.7829,0;4.6024,6.7815,0;5.1017,7.2822,0;-1.2521,3.1473,0;-.2521,3.1473,0;

Duplicates CHEMBL5190997

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190997.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190997.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190997.sdf

Formula	C₃₄H₄₄N₂O₃
MW	528.73
InChIKey	BSTCSVVVYCMKAR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	8.25
logP	7.1443
PSA	49.85
MR	161.112
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.94274
PM7_Total_Energy_ev	-6028.57976
PM7_Electronic_Energy_ev	-63968.54588
PM7_Dipole_Debye	6.81929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.752
PM7_LUMO_Energy_ev	-0.623
PM7_COSMO_Area_square_ang	553.51
PM7_COSMO_Volue_cubic_ang	680.13
PM7_Electron_Affinity_ev	0.623
PM7_Ionization_Energy_ev	7.752
PM7_Energy_Gap_ev	7.129
PM7_Global_Hardness_ev	3.5645
PM7_Global_Softness_ev	0.28054425585636134
PM7_Chemical_Potential_ev	-4.1875
PM7_Electronigativity_ev	4.1875
PM7_Back_Donation_Energy_ev	-0.891125
PM7_Electrophilicity_ev	2.459693680740637
OPENEYE_Name	methyl (~{E})-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate
SMILES	c1cc(cc(c1)N(C(=O)C2CCCCC2)CC34CCC(CC3)(CC4)c5ccc(cc5)N(C)C)C=CC(=O)OC
Canonical_SMILES	COC(=O)/C=C/c1cccc(c1)N(C(=O)C1CCCCC1)C[C@]12CC[C@](CC1)(CC2)c1ccc(cc1)N(C)C
InChI	1/C34H44N2O3/c1-35(2)29-15-13-28(14-16-29)34-21-18-33(19-22-34,20-23-34)25-36(32(38)27-9-5-4-6-10-27)30-11-7-8-26(24-30)12-17-31(37)39-3/h7-8,11-17,24,27H,4-6,9-10,18-23,25H2,1-3H3
InChI_3D	1S/C34H44N2O3/c1-35(2)29-15-13-28(14-16-29)34-21-18-33(19-22-34,20-23-34)25-36(32(38)27-9-5-4-6-10-27)30-11-7-8-26(24-30)12-17-31(37)39-3/h7-8,11-17,24,27H,4-6,9-10,18-23,25H2,1-3H3/b17-12+/t33-,34+
AuxInfo	1/0/N:31,32,33,17,18,19,1,2,20,21,5,13,3,4,6,7,14,25,26,27,22,23,24,8,34,9,28,10,11,12,15,16,30,29,36,35,37,38,39/E:(1,2)(5,6)(9,10)(13,14)(15,16)(18,19,20)(21,22,23)/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;s6d7;d5s8;s9;w13;s14;;;s17;s17;s18;s19;;;;s22;s23;s24;s16s20s21;s10s22s23s24;s25s26s27;;;;s30;s12s16s34;s11s31s32;d15;d16;s15s33;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;/rC:.9904,6.155,0;1.855,5.6525,0;-1.6196,-2.1566,0;.1154,-2.1566,0;.1199,5.6524,0;-1.6196,-3.1618,0;.1154,-3.1618,0;.9874,4.1499,0;1.8579,4.6525,0;-.7521,-1.6591,0;-.7521,-3.6695,0;.1139,4.6473,0;3.3747,3.7797,0;4.24,4.2809,0;4.2385,5.2809,0;-1.6181,4.6473,0;-5.1128,4.1253,0;-4.4707,4.892,0;-4.7754,3.1839,0;-3.4812,4.7155,0;-3.7858,3.0074,0;;-1.9631,.0354,0;.4589,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-3.1337,3.7723,0;-.7521,-.6591,0;-.7521,2.1473,0;-1.6181,-5.1695,0;.1139,-5.1695,0;5.1024,6.7822,0;-.7521,3.1473,0;-.7521,4.1473,0;-.7521,-4.6695,0;3.3718,5.7797,0;-1.6181,5.6473,0;5.1038,5.7822,0;.9911,6.655,0;2.288,5.9025,0;-2.0522,-1.906,0;.5481,-1.906,0;-.3124,5.9037,0;-2.0533,-3.4105,0;.5491,-3.4105,0;.9888,3.6499,0;3.3754,3.2797,0;4.6734,4.0316,0;-5.5466,3.8766,0;-5.4338,4.5086,0;-4.9038,5.142,0;-4.2993,5.3616,0;-4.7769,2.6839,0;-5.2681,3.099,0;-3.4812,5.2155,0;-2.9889,4.8033,0;-3.3543,2.7549,0;-3.9587,2.5383,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-2.8138,3.388,0;-1.8681,-4.7365,0;-1.3681,-5.6025,0;-2.0511,-5.4195,0;-.1361,-5.6025,0;.3639,-4.7365,0;.5469,-5.4195,0;5.6024,6.7829,0;4.6024,6.7815,0;5.1017,7.2822,0;-1.2521,3.1473,0;-.2521,3.1473,0;
Duplicates	CHEMBL5190997
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190997.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190997.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190997.sdf