CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110010 (10798)

Formula C₃₄H₄₃NO₅

MW 545.72

InChIKey XMGWJYDTCCKDFD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 85

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.26

logP 6.3206

PSA 80.75

MR 162.652

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.66381

PM7_Total_Energy_ev -6419.70679

PM7_Electronic_Energy_ev -70909.70632

PM7_Dipole_Debye 2.68132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.493

PM7_LUMO_Energy_ev -0.505

PM7_COSMO_Area_square_ang 536.52

PM7_COSMO_Volue_cubic_ang 716.26

PM7_Electron_Affinity_ev 0.505

PM7_Ionization_Energy_ev 9.493

PM7_Energy_Gap_ev 8.988

PM7_Global_Hardness_ev 4.494

PM7_Global_Softness_ev 0.22251891410769917

PM7_Chemical_Potential_ev -4.999

PM7_Electronigativity_ev 4.999

PM7_Back_Donation_Energy_ev -1.1235

PM7_Electrophilicity_ev 2.780373943035158

OPENEYE_Name [(~{E},1~{R})-2,2-dimethyl-5-oxo-5-phenyl-1-(2-phenylethyl)pent-3-enyl] (2~{S})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate

SMILES c1ccc(cc1)C(=O)C=CC(C)(C)C(CCc2ccccc2)OC(=O)C3CCCCN3C(=O)C(=O)C(C)(C)CC

Canonical_SMILES CCC(C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](C(/C=C/C(=O)c1ccccc1)(C)C)CCc1ccccc1)(C)C

InChI 1/C34H43NO5/c1-6-33(2,3)30(37)31(38)35-24-14-13-19-27(35)32(39)40-29(21-20-25-15-9-7-10-16-25)34(4,5)23-22-28(36)26-17-11-8-12-18-26/h7-12,15-18,22-23,27,29H,6,13-14,19-21,24H2,1-5H3

InChI_3D 1S/C34H43NO5/c1-6-33(2,3)30(37)31(38)35-24-14-13-19-27(35)32(39)40-29(21-20-25-15-9-7-10-16-25)34(4,5)23-22-28(36)26-17-11-8-12-18-26/h7-12,15-18,22-23,27,29H,6,13-14,19-21,24H2,1-5H3/b23-22+/t27-,29+/m0/s1

AuxInfo 1/0/N:24,27,28,25,26,30,2,1,5,6,3,4,19,20,9,10,7,8,21,29,31,13,14,22,12,11,23,15,32,16,17,18,34,33,35,36,37,38,39,40/E:(2,3)(4,5)(9,10)(11,12)(15,16)(17,18)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;w13;s11s13;;s16;;;s19;s19;s20;s18s21;;;;;;s12;s24;s29;s31;s14s25s26s32;s16s27s28s30;s17s22s23;d15;d16;d17;d18;s18s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;/rC:7.5337,7.045,0;7.2459,1.817,0;7.1907,6.1057,0;6.8962,7.8155,0;7.079,2.803,0;6.4791,1.175,0;6.2001,5.935,0;5.9056,7.6448,0;6.1357,3.1505,0;5.5359,1.5225,0;5.5525,6.7037,0;5.3594,2.512,0;4.2213,5.5956,0;3.2358,5.4258,0;4.567,6.5339,0;-.866,4.2604,0;0,3.7604,0;1.2132,2.441,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,7.2604,0;3.8285,4.1418,0;1.9518,4.8332,0;-1.866,5.2604,0;.134,5.2604,0;4.4211,2.8577,0;-.866,6.2604,0;3.4828,3.2034,0;2.5444,3.5492,0;2.8901,4.4875,0;-.866,5.2604,0;0,2.0104,0;3.9273,7.3025,0;-1.7321,3.7604,0;.866,4.2604,0;.5734,3.2096,0;2.1987,2.6108,0;8.0265,7.1299,0;7.715,1.6441,0;7.5112,5.7218,0;7.0697,8.2844,0;7.4637,3.1223,0;6.5647,.6824,0;6.0287,5.4653,0;5.5868,8.03,0;6.0523,3.6435,0;5.1526,1.2015,0;4.5412,5.2113,0;2.916,5.8101,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-1.366,7.2604,0;-.366,7.2604,0;-.866,7.7604,0;4.0013,4.6109,0;3.6556,3.6726,0;4.2976,3.9689,0;1.7789,4.364,0;2.1246,5.3024,0;1.4826,5.0061,0;-1.866,4.7604,0;-1.866,5.7604,0;-2.366,5.2604,0;.134,5.7604,0;.134,4.7604,0;.634,5.2604,0;4.5939,3.3269,0;4.2482,2.3886,0;-.366,6.2604,0;-1.366,6.2604,0;3.6556,3.6726,0;3.3099,2.7343,0;2.0752,3.722,0;

Duplicates CHEMBL110010

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110010.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110010.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110010.sdf

Formula	C₃₄H₄₃NO₅
MW	545.72
InChIKey	XMGWJYDTCCKDFD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	85
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.26
logP	6.3206
PSA	80.75
MR	162.652
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.66381
PM7_Total_Energy_ev	-6419.70679
PM7_Electronic_Energy_ev	-70909.70632
PM7_Dipole_Debye	2.68132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.493
PM7_LUMO_Energy_ev	-0.505
PM7_COSMO_Area_square_ang	536.52
PM7_COSMO_Volue_cubic_ang	716.26
PM7_Electron_Affinity_ev	0.505
PM7_Ionization_Energy_ev	9.493
PM7_Energy_Gap_ev	8.988
PM7_Global_Hardness_ev	4.494
PM7_Global_Softness_ev	0.22251891410769917
PM7_Chemical_Potential_ev	-4.999
PM7_Electronigativity_ev	4.999
PM7_Back_Donation_Energy_ev	-1.1235
PM7_Electrophilicity_ev	2.780373943035158
OPENEYE_Name	[(~{E},1~{R})-2,2-dimethyl-5-oxo-5-phenyl-1-(2-phenylethyl)pent-3-enyl] (2~{S})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate
SMILES	c1ccc(cc1)C(=O)C=CC(C)(C)C(CCc2ccccc2)OC(=O)C3CCCCN3C(=O)C(=O)C(C)(C)CC
Canonical_SMILES	CCC(C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](C(/C=C/C(=O)c1ccccc1)(C)C)CCc1ccccc1)(C)C
InChI	1/C34H43NO5/c1-6-33(2,3)30(37)31(38)35-24-14-13-19-27(35)32(39)40-29(21-20-25-15-9-7-10-16-25)34(4,5)23-22-28(36)26-17-11-8-12-18-26/h7-12,15-18,22-23,27,29H,6,13-14,19-21,24H2,1-5H3
InChI_3D	1S/C34H43NO5/c1-6-33(2,3)30(37)31(38)35-24-14-13-19-27(35)32(39)40-29(21-20-25-15-9-7-10-16-25)34(4,5)23-22-28(36)26-17-11-8-12-18-26/h7-12,15-18,22-23,27,29H,6,13-14,19-21,24H2,1-5H3/b23-22+/t27-,29+/m0/s1
AuxInfo	1/0/N:24,27,28,25,26,30,2,1,5,6,3,4,19,20,9,10,7,8,21,29,31,13,14,22,12,11,23,15,32,16,17,18,34,33,35,36,37,38,39,40/E:(2,3)(4,5)(9,10)(11,12)(15,16)(17,18)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;w13;s11s13;;s16;;;s19;s19;s20;s18s21;;;;;;s12;s24;s29;s31;s14s25s26s32;s16s27s28s30;s17s22s23;d15;d16;d17;d18;s18s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;/rC:7.5337,7.045,0;7.2459,1.817,0;7.1907,6.1057,0;6.8962,7.8155,0;7.079,2.803,0;6.4791,1.175,0;6.2001,5.935,0;5.9056,7.6448,0;6.1357,3.1505,0;5.5359,1.5225,0;5.5525,6.7037,0;5.3594,2.512,0;4.2213,5.5956,0;3.2358,5.4258,0;4.567,6.5339,0;-.866,4.2604,0;0,3.7604,0;1.2132,2.441,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,7.2604,0;3.8285,4.1418,0;1.9518,4.8332,0;-1.866,5.2604,0;.134,5.2604,0;4.4211,2.8577,0;-.866,6.2604,0;3.4828,3.2034,0;2.5444,3.5492,0;2.8901,4.4875,0;-.866,5.2604,0;0,2.0104,0;3.9273,7.3025,0;-1.7321,3.7604,0;.866,4.2604,0;.5734,3.2096,0;2.1987,2.6108,0;8.0265,7.1299,0;7.715,1.6441,0;7.5112,5.7218,0;7.0697,8.2844,0;7.4637,3.1223,0;6.5647,.6824,0;6.0287,5.4653,0;5.5868,8.03,0;6.0523,3.6435,0;5.1526,1.2015,0;4.5412,5.2113,0;2.916,5.8101,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-1.366,7.2604,0;-.366,7.2604,0;-.866,7.7604,0;4.0013,4.6109,0;3.6556,3.6726,0;4.2976,3.9689,0;1.7789,4.364,0;2.1246,5.3024,0;1.4826,5.0061,0;-1.866,4.7604,0;-1.866,5.7604,0;-2.366,5.2604,0;.134,5.7604,0;.134,4.7604,0;.634,5.2604,0;4.5939,3.3269,0;4.2482,2.3886,0;-.366,6.2604,0;-1.366,6.2604,0;3.6556,3.6726,0;3.3099,2.7343,0;2.0752,3.722,0;
Duplicates	CHEMBL110010
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110010.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110010.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110010.sdf