CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111266 (12253)

Formula C₃₅H₅₃NO₅

MW 567.81

InChIKey CYLANOOMHGEKOB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 95

Rotat_Bonds 18

Unbranched_Chain 3

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 8.45

logP 7.2232

PSA 80.75

MR 171.592

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.26

PM7_Total_Energy_ev -6678.80128

PM7_Electronic_Energy_ev -79608.66534

PM7_Dipole_Debye 4.39036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.521

PM7_LUMO_Energy_ev -0.131

PM7_COSMO_Area_square_ang 549.16

PM7_COSMO_Volue_cubic_ang 791.55

PM7_Electron_Affinity_ev 0.131

PM7_Ionization_Energy_ev 9.521

PM7_Energy_Gap_ev 9.39

PM7_Global_Hardness_ev 4.695

PM7_Global_Softness_ev 0.21299254526091588

PM7_Chemical_Potential_ev -4.826

PM7_Electronigativity_ev 4.826

PM7_Back_Donation_Energy_ev -1.17375

PM7_Electrophilicity_ev 2.480327582534611

OPENEYE_Name [(~{E},1~{R})-2,2-dimethyl-5-oxo-1-(2-phenylethyl)-6-propyl-non-3-enyl] (2~{S})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate

SMILES c1ccc(cc1)CCC(C(C=CC(=O)C(CCC)CCC)(C)C)OC(=O)C2CCCCN2C(=O)C(=O)C(C)(C)CC

Canonical_SMILES CCCC(C(=O)/C=C/C([C@H](OC(=O)[C@@H]1CCCCN1C(=O)C(=O)C(CC)(C)C)CCc1ccccc1)(C)C)CCC

InChI 1/C35H53NO5/c1-8-16-27(17-9-2)29(37)23-24-35(6,7)30(22-21-26-18-12-11-13-19-26)41-33(40)28-20-14-15-25-36(28)32(39)31(38)34(4,5)10-3/h11-13,18-19,23-24,27-28,30H,8-10,14-17,20-22,25H2,1-7H3

InChI_3D 1S/C35H53NO5/c1-8-16-27(17-9-2)29(37)23-24-35(6,7)30(22-21-26-18-12-11-13-19-26)41-33(40)28-20-14-15-25-36(28)32(39)31(38)34(4,5)10-3/h11-13,18-19,23-24,27-28,30H,8-10,14-17,20-22,25H2,1-7H3/b24-23+/t28-,30+/m0/s1

AuxInfo 1/0/N:18,19,20,23,24,21,22,26,27,28,1,2,3,13,14,30,31,4,5,15,25,29,7,8,16,6,32,17,9,33,10,11,12,35,34,36,37,38,39,40,41/E:(1,2)(4,5)(6,7)(8,9)(12,13)(16,17)(18,19)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s7;;s10;;;s13;s13;s14;s12s15;;;;;;;;s6;s18;s19;s20;s25;s26;s27;s9s30s31;s29;s8s21s22s33;s10s23s24s28;s11s16s17;d9;d10;d11;d12;s12s33;s1;s2;s3;s4;s5;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;/rC:4.2766,8.2506,0;4.9186,7.4839,0;3.2906,8.0837,0;4.5711,6.5407,0;2.9431,7.1405,0;3.5816,6.3642,0;4.5909,1.8722,0;4.4211,2.8577,0;5.5292,1.5265,0;-.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;7.5002,1.8661,0;2.7425,.0317,0;-.866,7.2604,0;3.137,2.2651,0;3.8285,4.1418,0;-1.866,5.2604,0;.134,5.2604,0;3.2358,5.4258,0;7.6699,.8806,0;3.728,.2015,0;-.866,6.2604,0;2.8901,4.4875,0;6.6845,.7108,0;4.7135,.3713,0;5.699,.541,0;2.5444,3.5492,0;3.4828,3.2034,0;-.866,5.2604,0;0,2.0104,0;6.2978,2.1663,0;-1.7321,3.7604,0;.866,4.2604,0;.5734,3.2096,0;2.1987,2.6108,0;4.4494,8.7198,0;5.4112,7.5695,0;2.9712,8.4684,0;4.8921,6.1573,0;2.4501,7.057,0;4.2066,1.5524,0;4.8054,3.1776,0;.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;7.9929,1.951,0;7.0074,1.7812,0;7.4153,2.3588,0;2.6576,.5245,0;2.8274,-.461,0;2.2498,-.0532,0;-1.366,7.2604,0;-.366,7.2604,0;-.866,7.7604,0;3.6062,2.0922,0;2.6679,2.438,0;2.9642,1.7959,0;3.3593,4.3146,0;4.2976,3.9689,0;4.0013,4.6109,0;-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;3.705,5.253,0;2.7667,5.5987,0;7.7548,.3878,0;8.1627,.9655,0;3.8129,-.2912,0;3.6431,.6942,0;-.366,6.2604,0;-1.366,6.2604,0;3.3593,4.3146,0;2.421,4.6603,0;6.7693,.2181,0;6.5996,1.2036,0;4.7984,-.1215,0;4.6286,.864,0;5.7839,.0483,0;2.0752,3.722,0;

Duplicates CHEMBL111266

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111266.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111266.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111266.sdf

Formula	C₃₅H₅₃NO₅
MW	567.81
InChIKey	CYLANOOMHGEKOB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	95
Rotat_Bonds	18
Unbranched_Chain	3
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	8.45
logP	7.2232
PSA	80.75
MR	171.592
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.26
PM7_Total_Energy_ev	-6678.80128
PM7_Electronic_Energy_ev	-79608.66534
PM7_Dipole_Debye	4.39036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.521
PM7_LUMO_Energy_ev	-0.131
PM7_COSMO_Area_square_ang	549.16
PM7_COSMO_Volue_cubic_ang	791.55
PM7_Electron_Affinity_ev	0.131
PM7_Ionization_Energy_ev	9.521
PM7_Energy_Gap_ev	9.39
PM7_Global_Hardness_ev	4.695
PM7_Global_Softness_ev	0.21299254526091588
PM7_Chemical_Potential_ev	-4.826
PM7_Electronigativity_ev	4.826
PM7_Back_Donation_Energy_ev	-1.17375
PM7_Electrophilicity_ev	2.480327582534611
OPENEYE_Name	[(~{E},1~{R})-2,2-dimethyl-5-oxo-1-(2-phenylethyl)-6-propyl-non-3-enyl] (2~{S})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate
SMILES	c1ccc(cc1)CCC(C(C=CC(=O)C(CCC)CCC)(C)C)OC(=O)C2CCCCN2C(=O)C(=O)C(C)(C)CC
Canonical_SMILES	CCCC(C(=O)/C=C/C([C@H](OC(=O)[C@@H]1CCCCN1C(=O)C(=O)C(CC)(C)C)CCc1ccccc1)(C)C)CCC
InChI	1/C35H53NO5/c1-8-16-27(17-9-2)29(37)23-24-35(6,7)30(22-21-26-18-12-11-13-19-26)41-33(40)28-20-14-15-25-36(28)32(39)31(38)34(4,5)10-3/h11-13,18-19,23-24,27-28,30H,8-10,14-17,20-22,25H2,1-7H3
InChI_3D	1S/C35H53NO5/c1-8-16-27(17-9-2)29(37)23-24-35(6,7)30(22-21-26-18-12-11-13-19-26)41-33(40)28-20-14-15-25-36(28)32(39)31(38)34(4,5)10-3/h11-13,18-19,23-24,27-28,30H,8-10,14-17,20-22,25H2,1-7H3/b24-23+/t28-,30+/m0/s1
AuxInfo	1/0/N:18,19,20,23,24,21,22,26,27,28,1,2,3,13,14,30,31,4,5,15,25,29,7,8,16,6,32,17,9,33,10,11,12,35,34,36,37,38,39,40,41/E:(1,2)(4,5)(6,7)(8,9)(12,13)(16,17)(18,19)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s7;;s10;;;s13;s13;s14;s12s15;;;;;;;;s6;s18;s19;s20;s25;s26;s27;s9s30s31;s29;s8s21s22s33;s10s23s24s28;s11s16s17;d9;d10;d11;d12;s12s33;s1;s2;s3;s4;s5;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;/rC:4.2766,8.2506,0;4.9186,7.4839,0;3.2906,8.0837,0;4.5711,6.5407,0;2.9431,7.1405,0;3.5816,6.3642,0;4.5909,1.8722,0;4.4211,2.8577,0;5.5292,1.5265,0;-.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;7.5002,1.8661,0;2.7425,.0317,0;-.866,7.2604,0;3.137,2.2651,0;3.8285,4.1418,0;-1.866,5.2604,0;.134,5.2604,0;3.2358,5.4258,0;7.6699,.8806,0;3.728,.2015,0;-.866,6.2604,0;2.8901,4.4875,0;6.6845,.7108,0;4.7135,.3713,0;5.699,.541,0;2.5444,3.5492,0;3.4828,3.2034,0;-.866,5.2604,0;0,2.0104,0;6.2978,2.1663,0;-1.7321,3.7604,0;.866,4.2604,0;.5734,3.2096,0;2.1987,2.6108,0;4.4494,8.7198,0;5.4112,7.5695,0;2.9712,8.4684,0;4.8921,6.1573,0;2.4501,7.057,0;4.2066,1.5524,0;4.8054,3.1776,0;.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;7.9929,1.951,0;7.0074,1.7812,0;7.4153,2.3588,0;2.6576,.5245,0;2.8274,-.461,0;2.2498,-.0532,0;-1.366,7.2604,0;-.366,7.2604,0;-.866,7.7604,0;3.6062,2.0922,0;2.6679,2.438,0;2.9642,1.7959,0;3.3593,4.3146,0;4.2976,3.9689,0;4.0013,4.6109,0;-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;3.705,5.253,0;2.7667,5.5987,0;7.7548,.3878,0;8.1627,.9655,0;3.8129,-.2912,0;3.6431,.6942,0;-.366,6.2604,0;-1.366,6.2604,0;3.3593,4.3146,0;2.421,4.6603,0;6.7693,.2181,0;6.5996,1.2036,0;4.7984,-.1215,0;4.6286,.864,0;5.7839,.0483,0;2.0752,3.722,0;
Duplicates	CHEMBL111266
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111266.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111266.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111266.sdf