CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105768 (5999)

Formula C₃₁H₅₂O

MW 440.75

InChIKey CLROQXAAKZMJQI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 84

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.78

logP 10.0622

PSA 12.53

MR 147.77

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.04897

PM7_Total_Energy_ev -4804.40419

PM7_Electronic_Energy_ev -51759.06975

PM7_Dipole_Debye 2.60014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev 0.266

PM7_COSMO_Area_square_ang 501.46

PM7_COSMO_Volue_cubic_ang 694.06

PM7_Electron_Affinity_ev -0.266

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 9.226

PM7_Global_Hardness_ev 4.613

PM7_Global_Softness_ev 0.21677866897897247

PM7_Chemical_Potential_ev -4.347

PM7_Electronigativity_ev 4.347

PM7_Back_Donation_Energy_ev -1.15325

PM7_Electrophilicity_ev 2.048169195751138

OPENEYE_Name (3~{S})-2,2-dimethyl-3-[(3~{E},7~{E},11~{E},15~{Z})-3,7,12,20-tetramethyl-16-vinyl-henicosa-3,7,11,15-tetraenyl]oxirane

SMILES C=CC(=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)C)CCCC(C)C

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

InChI 1/C31H52O/c1-9-29(21-12-15-25(2)3)22-14-20-27(5)17-11-10-16-26(4)18-13-19-28(6)23-24-30-31(7,8)32-30/h9,16-17,19,22,25,30H,1,10-15,18,20-21,23-24H2,2-8H3

InChI_3D 1S/C31H52O/c1-9-29(21-12-15-25(2)3)22-14-20-27(5)17-11-10-16-26(4)18-13-19-28(6)23-24-30-31(7,8)32-30/h9,16-17,19,22,25,30H,1,10-15,18,20-21,23-24H2,2-8H3/b26-16+,27-17+,28-19+,29-22+/t30-/m0/s1

AuxInfo 1/0/N:1,18,19,14,13,15,16,17,2,22,21,29,23,20,30,5,4,26,6,25,24,3,27,28,31,9,8,10,7,11,12,32/E:(2,3)(7,8)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s2w3;w4;w5;w6;;s11;s8;s9;s10;s12;s12;;;s3;s4;s5s21;s6;s7;s8s20;s9s23;s10;s11s27;s24;s29;s18s19s30;s11s12;s1;s1;s2;s3;s4;s5;s6;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:9.3686,-6.7253,0;8.6023,-6.0827,0;6.8965,-5.7826,0;6.6501,-2.1855,0;3.8314,-3.2126,0;.2464,-3.5971,0;7.6628,-6.4251,0;7.4164,-2.828,0;3.0651,-2.57,0;-.5199,-2.9546,0;;1,0,0;8.3559,-2.4856,0;3.2384,-1.5852,0;-1.4594,-3.297,0;2.6449,.5973,0;1.3033,-1.7235,0;4.3616,-7.875,0;3.55,-6.7168,0;7.0698,-4.7977,0;5.7105,-2.5278,0;4.771,-2.8702,0;1.186,-3.2548,0;7.4895,-7.41,0;7.2431,-3.8129,0;2.1255,-2.9124,0;-.3466,-1.9697,0;-.1733,-.9849,0;6.5046,-7.2367,0;5.5197,-7.0634,0;4.5349,-6.8901,0;.5,.8682,0;9.8384,-6.5541,0;9.282,-7.2177,0;8.689,-5.5903,0;6.4267,-5.9538,0;6.7367,-1.693,0;3.7447,-3.705,0;.1598,-4.0896,0;-.47,.1707,0;8.1848,-2.0158,0;8.5271,-2.9554,0;8.8257,-2.3144,0;2.746,-1.4985,0;3.7308,-1.6718,0;3.325,-1.0927,0;-1.2883,-3.7668,0;-1.6306,-2.8272,0;-1.9292,-3.4682,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;4.854,-7.9616,0;3.8691,-7.7883,0;4.2749,-8.3674,0;3.4633,-7.2092,0;3.6366,-6.2244,0;3.0576,-6.6302,0;7.5622,-4.8844,0;6.5773,-4.7111,0;5.8817,-2.9976,0;5.5393,-2.058,0;4.9421,-3.34,0;4.5998,-2.4004,0;1.0148,-2.785,0;1.3572,-3.7245,0;7.4028,-7.9024,0;7.9819,-7.4966,0;6.7506,-3.7262,0;7.7355,-3.8995,0;1.9544,-2.4426,0;2.2967,-3.3822,0;-.839,-1.8831,0;.1459,-2.0564,0;.3191,-1.0715,0;-.6657,-.8982,0;6.418,-7.7291,0;6.5913,-6.7442,0;5.4331,-7.5558,0;5.6064,-6.571,0;4.6215,-6.3977,0;

Duplicates CHEMBL105768

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105768.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105768.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105768.sdf

Formula	C₃₁H₅₂O
MW	440.75
InChIKey	CLROQXAAKZMJQI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	84
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.78
logP	10.0622
PSA	12.53
MR	147.77
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.04897
PM7_Total_Energy_ev	-4804.40419
PM7_Electronic_Energy_ev	-51759.06975
PM7_Dipole_Debye	2.60014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	0.266
PM7_COSMO_Area_square_ang	501.46
PM7_COSMO_Volue_cubic_ang	694.06
PM7_Electron_Affinity_ev	-0.266
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	9.226
PM7_Global_Hardness_ev	4.613
PM7_Global_Softness_ev	0.21677866897897247
PM7_Chemical_Potential_ev	-4.347
PM7_Electronigativity_ev	4.347
PM7_Back_Donation_Energy_ev	-1.15325
PM7_Electrophilicity_ev	2.048169195751138
OPENEYE_Name	(3~{S})-2,2-dimethyl-3-[(3~{E},7~{E},11~{E},15~{Z})-3,7,12,20-tetramethyl-16-vinyl-henicosa-3,7,11,15-tetraenyl]oxirane
SMILES	C=CC(=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)C)CCCC(C)C
Canonical_SMILES	C=C/C(=CCC/C(=C/CC/C=C(/CC/C=C(/CC[C@@H]1OC1(C)C)C)C)/C)/CCCC(C)C
InChI	1/C31H52O/c1-9-29(21-12-15-25(2)3)22-14-20-27(5)17-11-10-16-26(4)18-13-19-28(6)23-24-30-31(7,8)32-30/h9,16-17,19,22,25,30H,1,10-15,18,20-21,23-24H2,2-8H3
InChI_3D	1S/C31H52O/c1-9-29(21-12-15-25(2)3)22-14-20-27(5)17-11-10-16-26(4)18-13-19-28(6)23-24-30-31(7,8)32-30/h9,16-17,19,22,25,30H,1,10-15,18,20-21,23-24H2,2-8H3/b26-16+,27-17+,28-19+,29-22+/t30-/m0/s1
AuxInfo	1/0/N:1,18,19,14,13,15,16,17,2,22,21,29,23,20,30,5,4,26,6,25,24,3,27,28,31,9,8,10,7,11,12,32/E:(2,3)(7,8)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s2w3;w4;w5;w6;;s11;s8;s9;s10;s12;s12;;;s3;s4;s5s21;s6;s7;s8s20;s9s23;s10;s11s27;s24;s29;s18s19s30;s11s12;s1;s1;s2;s3;s4;s5;s6;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:9.3686,-6.7253,0;8.6023,-6.0827,0;6.8965,-5.7826,0;6.6501,-2.1855,0;3.8314,-3.2126,0;.2464,-3.5971,0;7.6628,-6.4251,0;7.4164,-2.828,0;3.0651,-2.57,0;-.5199,-2.9546,0;;1,0,0;8.3559,-2.4856,0;3.2384,-1.5852,0;-1.4594,-3.297,0;2.6449,.5973,0;1.3033,-1.7235,0;4.3616,-7.875,0;3.55,-6.7168,0;7.0698,-4.7977,0;5.7105,-2.5278,0;4.771,-2.8702,0;1.186,-3.2548,0;7.4895,-7.41,0;7.2431,-3.8129,0;2.1255,-2.9124,0;-.3466,-1.9697,0;-.1733,-.9849,0;6.5046,-7.2367,0;5.5197,-7.0634,0;4.5349,-6.8901,0;.5,.8682,0;9.8384,-6.5541,0;9.282,-7.2177,0;8.689,-5.5903,0;6.4267,-5.9538,0;6.7367,-1.693,0;3.7447,-3.705,0;.1598,-4.0896,0;-.47,.1707,0;8.1848,-2.0158,0;8.5271,-2.9554,0;8.8257,-2.3144,0;2.746,-1.4985,0;3.7308,-1.6718,0;3.325,-1.0927,0;-1.2883,-3.7668,0;-1.6306,-2.8272,0;-1.9292,-3.4682,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;4.854,-7.9616,0;3.8691,-7.7883,0;4.2749,-8.3674,0;3.4633,-7.2092,0;3.6366,-6.2244,0;3.0576,-6.6302,0;7.5622,-4.8844,0;6.5773,-4.7111,0;5.8817,-2.9976,0;5.5393,-2.058,0;4.9421,-3.34,0;4.5998,-2.4004,0;1.0148,-2.785,0;1.3572,-3.7245,0;7.4028,-7.9024,0;7.9819,-7.4966,0;6.7506,-3.7262,0;7.7355,-3.8995,0;1.9544,-2.4426,0;2.2967,-3.3822,0;-.839,-1.8831,0;.1459,-2.0564,0;.3191,-1.0715,0;-.6657,-.8982,0;6.418,-7.7291,0;6.5913,-6.7442,0;5.4331,-7.5558,0;5.6064,-6.571,0;4.6215,-6.3977,0;
Duplicates	CHEMBL105768
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105768.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105768.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105768.sdf