CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188214 (2530173)

Formula C₃₅H₅₈O₅

MW 558.84

InChIKey ZUBWMDZBIUYNQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 40

Number_Rings 1

Number_Bonds 98

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.19

logP 7.775

PSA 86.99

MR 170.645

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.90557

PM7_Total_Energy_ev -6559.22798

PM7_Electronic_Energy_ev -76498.34906

PM7_Dipole_Debye 6.78192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev 0.686

PM7_COSMO_Area_square_ang 567.3

PM7_COSMO_Volue_cubic_ang 807.19

PM7_Electron_Affinity_ev -0.686

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 9.577

PM7_Global_Hardness_ev 4.7885

PM7_Global_Softness_ev 0.20883366398663464

PM7_Chemical_Potential_ev -4.1025

PM7_Electronigativity_ev 4.1025

PM7_Back_Donation_Energy_ev -1.197125

PM7_Electrophilicity_ev 1.757388143468727

OPENEYE_Name (3~{S},6~{R})-3-butyl-6-[(1~{R},2~{S},3~{E},6~{E},9~{E},11~{E},14~{R},15~{R},16~{S},17~{E})-2,14,16-trihydroxy-1,3,7,9,11,15,17-heptamethyl-nonadeca-3,6,9,11,17-pentaenyl]tetrahydropyran-2-one

SMILES C1(=O)C(CCC(O1)C(C)C(C(=CCC=C(C)CC(=CC(=CCC(C(C)C(C(=CC)C)O)O)C)C)C)O)CCCC

Canonical_SMILES CCCC[C@H]1CC[C@@H](OC1=O)[C@@H]([C@@H](/C(=C/C/C=C(/C/C(=C/C(=C/C[C@H]([C@H]([C@@H](/C(=C/C)/C)O)C)O)/C)/C)C)/C)O)C

InChI 1/C35H58O5/c1-10-12-16-30-18-20-32(40-35(30)39)29(9)34(38)27(7)15-13-14-23(3)21-25(5)22-24(4)17-19-31(36)28(8)33(37)26(6)11-2/h11,14-15,17,22,28-34,36-38H,10,12-13,16,18-21H2,1-9H3

InChI_3D 1S/C35H58O5/c1-10-12-16-30-18-20-32(40-35(30)39)29(9)34(38)27(7)15-13-14-23(3)21-25(5)22-24(4)17-19-31(36)28(8)33(37)26(6)11-2/h11,14-15,17,22,28-34,36-38H,10,12-13,16,18-21H2,1-9H3/b23-14+,24-17+,25-22+,26-11+,27-15+/t28-,29+,30+,31-,32-,33-,34-/m1/s1

AuxInfo 1/0/N:22,16,20,17,18,19,21,24,23,29,4,30,25,5,6,28,3,12,26,13,27,2,10,7,8,9,11,34,33,14,35,15,31,32,1,40,38,39,36,37/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2w3;w2;w4;w5;w6;;s12;s1s12;s13;s4;s7;s8;s9;s10;s11;;;;s5s6;s3;s8s10;s14;s22;s28s29;s9;s11;s15s23s32;s24s31;s26s34;d1;s1s15;s31;s32;s35;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;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;s32;s33;s34;s35;s38;s39;s40;/rC:-.8675,1.5027,0;7.192,5.6522,0;7.7908,7.2775,0;12.6523,4.5634,0;3.7782,5.0641,0;4.1177,3.0931,0;7.0222,6.6377,0;6.4234,5.0124,0;12.4825,5.5489,0;4.5468,5.7039,0;3.3492,2.4534,0;;.8675,.4975,0;-.8675,.4975,0;.8675,1.5027,0;11.8837,3.9236,0;6.0839,6.9834,0;6.5932,4.027,0;13.2511,6.1887,0;4.377,6.6894,0;3.519,1.4679,0;-2.4835,-3.9692,0;.5342,3.4905,0;10.2601,5.302,0;3.948,4.0786,0;8.7291,6.9317,0;5.4851,5.3582,0;-1.4629,-1.1481,0;-2.1433,-3.0288,0;-1.8031,-2.0885,0;11.5442,5.8946,0;2.4108,2.7991,0;1.4725,3.1448,0;10.6058,6.2403,0;9.6675,6.586,0;-1.735,2.0001,0;0,2.0104,0;11.8899,6.8329,0;2.0651,1.8607,0;10.0132,7.5244,0;7.6612,5.4794,0;7.7059,7.7702,0;13.1215,4.3906,0;3.309,5.237,0;4.5869,2.9203,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;-1.36,.5838,0;1.3597,1.4149,0;11.5638,4.3079,0;12.2036,3.5394,0;11.4994,3.6038,0;5.911,6.5142,0;6.2568,7.4526,0;5.6147,7.1563,0;7.086,4.1118,0;6.1005,3.9421,0;6.6781,3.5342,0;13.571,5.8044,0;12.9312,6.5729,0;13.6354,6.5085,0;3.8843,6.6045,0;4.8697,6.7742,0;4.2921,7.1821,0;4.0117,1.5528,0;3.6038,.9751,0;3.0262,1.383,0;-2.0133,-4.1393,0;-2.9536,-3.7991,0;-2.6536,-4.4394,0;.3613,3.0213,0;.065,3.6634,0;.707,3.9597,0;9.7909,5.4748,0;10.0873,4.8328,0;10.7293,5.1291,0;4.4407,4.1635,0;3.4552,3.9937,0;8.5563,6.4626,0;8.902,7.4009,0;5.3123,4.889,0;5.658,5.8273,0;-.9927,-1.3182,0;-1.933,-.978,0;-2.6134,-2.8587,0;-1.6731,-3.1989,0;-1.3329,-2.2586,0;-2.2732,-1.9184,0;11.3713,5.4254,0;2.5837,3.2683,0;1.6454,3.614,0;10.7787,6.7095,0;9.4946,6.1169,0;11.57,7.2172,0;2.385,1.4765,0;10.5059,7.6093,0;

Duplicates CHEMBL5188214

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188214.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188214.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188214.sdf

Formula	C₃₅H₅₈O₅
MW	558.84
InChIKey	ZUBWMDZBIUYNQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	40
Number_Rings	1
Number_Bonds	98
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.19
logP	7.775
PSA	86.99
MR	170.645
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.90557
PM7_Total_Energy_ev	-6559.22798
PM7_Electronic_Energy_ev	-76498.34906
PM7_Dipole_Debye	6.78192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	0.686
PM7_COSMO_Area_square_ang	567.3
PM7_COSMO_Volue_cubic_ang	807.19
PM7_Electron_Affinity_ev	-0.686
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	9.577
PM7_Global_Hardness_ev	4.7885
PM7_Global_Softness_ev	0.20883366398663464
PM7_Chemical_Potential_ev	-4.1025
PM7_Electronigativity_ev	4.1025
PM7_Back_Donation_Energy_ev	-1.197125
PM7_Electrophilicity_ev	1.757388143468727
OPENEYE_Name	(3~{S},6~{R})-3-butyl-6-[(1~{R},2~{S},3~{E},6~{E},9~{E},11~{E},14~{R},15~{R},16~{S},17~{E})-2,14,16-trihydroxy-1,3,7,9,11,15,17-heptamethyl-nonadeca-3,6,9,11,17-pentaenyl]tetrahydropyran-2-one
SMILES	C1(=O)C(CCC(O1)C(C)C(C(=CCC=C(C)CC(=CC(=CCC(C(C)C(C(=CC)C)O)O)C)C)C)O)CCCC
Canonical_SMILES	CCCC[C@H]1CC[C@@H](OC1=O)[C@@H]([C@@H](/C(=C/C/C=C(/C/C(=C/C(=C/C[C@H]([C@H]([C@@H](/C(=C/C)/C)O)C)O)/C)/C)C)/C)O)C
InChI	1/C35H58O5/c1-10-12-16-30-18-20-32(40-35(30)39)29(9)34(38)27(7)15-13-14-23(3)21-25(5)22-24(4)17-19-31(36)28(8)33(37)26(6)11-2/h11,14-15,17,22,28-34,36-38H,10,12-13,16,18-21H2,1-9H3
InChI_3D	1S/C35H58O5/c1-10-12-16-30-18-20-32(40-35(30)39)29(9)34(38)27(7)15-13-14-23(3)21-25(5)22-24(4)17-19-31(36)28(8)33(37)26(6)11-2/h11,14-15,17,22,28-34,36-38H,10,12-13,16,18-21H2,1-9H3/b23-14+,24-17+,25-22+,26-11+,27-15+/t28-,29+,30+,31-,32-,33-,34-/m1/s1
AuxInfo	1/0/N:22,16,20,17,18,19,21,24,23,29,4,30,25,5,6,28,3,12,26,13,27,2,10,7,8,9,11,34,33,14,35,15,31,32,1,40,38,39,36,37/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2w3;w2;w4;w5;w6;;s12;s1s12;s13;s4;s7;s8;s9;s10;s11;;;;s5s6;s3;s8s10;s14;s22;s28s29;s9;s11;s15s23s32;s24s31;s26s34;d1;s1s15;s31;s32;s35;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;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;s32;s33;s34;s35;s38;s39;s40;/rC:-.8675,1.5027,0;7.192,5.6522,0;7.7908,7.2775,0;12.6523,4.5634,0;3.7782,5.0641,0;4.1177,3.0931,0;7.0222,6.6377,0;6.4234,5.0124,0;12.4825,5.5489,0;4.5468,5.7039,0;3.3492,2.4534,0;;.8675,.4975,0;-.8675,.4975,0;.8675,1.5027,0;11.8837,3.9236,0;6.0839,6.9834,0;6.5932,4.027,0;13.2511,6.1887,0;4.377,6.6894,0;3.519,1.4679,0;-2.4835,-3.9692,0;.5342,3.4905,0;10.2601,5.302,0;3.948,4.0786,0;8.7291,6.9317,0;5.4851,5.3582,0;-1.4629,-1.1481,0;-2.1433,-3.0288,0;-1.8031,-2.0885,0;11.5442,5.8946,0;2.4108,2.7991,0;1.4725,3.1448,0;10.6058,6.2403,0;9.6675,6.586,0;-1.735,2.0001,0;0,2.0104,0;11.8899,6.8329,0;2.0651,1.8607,0;10.0132,7.5244,0;7.6612,5.4794,0;7.7059,7.7702,0;13.1215,4.3906,0;3.309,5.237,0;4.5869,2.9203,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;-1.36,.5838,0;1.3597,1.4149,0;11.5638,4.3079,0;12.2036,3.5394,0;11.4994,3.6038,0;5.911,6.5142,0;6.2568,7.4526,0;5.6147,7.1563,0;7.086,4.1118,0;6.1005,3.9421,0;6.6781,3.5342,0;13.571,5.8044,0;12.9312,6.5729,0;13.6354,6.5085,0;3.8843,6.6045,0;4.8697,6.7742,0;4.2921,7.1821,0;4.0117,1.5528,0;3.6038,.9751,0;3.0262,1.383,0;-2.0133,-4.1393,0;-2.9536,-3.7991,0;-2.6536,-4.4394,0;.3613,3.0213,0;.065,3.6634,0;.707,3.9597,0;9.7909,5.4748,0;10.0873,4.8328,0;10.7293,5.1291,0;4.4407,4.1635,0;3.4552,3.9937,0;8.5563,6.4626,0;8.902,7.4009,0;5.3123,4.889,0;5.658,5.8273,0;-.9927,-1.3182,0;-1.933,-.978,0;-2.6134,-2.8587,0;-1.6731,-3.1989,0;-1.3329,-2.2586,0;-2.2732,-1.9184,0;11.3713,5.4254,0;2.5837,3.2683,0;1.6454,3.614,0;10.7787,6.7095,0;9.4946,6.1169,0;11.57,7.2172,0;2.385,1.4765,0;10.5059,7.6093,0;
Duplicates	CHEMBL5188214
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188214.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188214.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188214.sdf