CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188261_s0_t0 (102611)

Formula C₄₀H₇₄O₃

MW 603.02

InChIKey AIMQTPSHUZJHGO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 120

Rotat_Bonds 29

Unbranched_Chain 11

Chiral_Centers 9

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 13.19

logP 11.1568

PSA 38.69

MR 189.27

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.98204

PM7_Total_Energy_ev -6798.11294

PM7_Electronic_Energy_ev -82694.73005

PM7_Dipole_Debye 2.56667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.622

PM7_LUMO_Energy_ev 2.106

PM7_COSMO_Area_square_ang 681.95

PM7_COSMO_Volue_cubic_ang 890.67

PM7_Electron_Affinity_ev -2.106

PM7_Ionization_Energy_ev 9.622

PM7_Energy_Gap_ev 11.728

PM7_Global_Hardness_ev 5.864

PM7_Global_Softness_ev 0.17053206002728513

PM7_Chemical_Potential_ev -3.758

PM7_Electronigativity_ev 3.758

PM7_Back_Donation_Energy_ev -1.466

PM7_Electrophilicity_ev 1.204174965893588

OPENEYE_Name (2~{S})-3-[(10~{R})-10-methylhexadecoxy]-2-[8-[(1~{R},2~{R},3~{S},6~{R},7~{S},8~{R},10~{R})-10-tetracyclo[6.4.0.0^{2,7}.0^{3,6}]dodecanyl]octoxy]propan-1-ol

SMILES C1CC2C1C3C2C4C3CCC(C4)CCCCCCCCOC(CO)COCCCCCCCCCC(C)CCCCCC

Canonical_SMILES CCCCCC[C@H](CCCCCCCCCOC[C@@H](OCCCCCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@@H]2[C@@H]2[C@H]1CC2)CO)C

InChI 1/C40H74O3/c1-3-4-5-15-20-32(2)21-16-11-7-6-9-13-18-27-42-31-34(30-41)43-28-19-14-10-8-12-17-22-33-23-24-37-38(29-33)40-36-26-25-35(36)39(37)40/h32-41H,3-31H2,1-2H3

InChI_3D 1S/C40H74O3/c1-3-4-5-15-20-32(2)21-16-11-7-6-9-13-18-27-42-31-34(30-41)43-28-19-14-10-8-12-17-22-33-23-24-37-38(29-33)40-36-26-25-35(36)39(37)40/h32-41H,3-31H2,1-2H3/t32-,33-,34+,35+,36-,37-,38-,39-,40+/m1/s1

AuxInfo 1/0/N:13,14,16,18,20,22,23,21,25,24,26,19,27,28,29,30,17,31,32,33,34,15,4,3,1,2,35,36,5,37,38,39,12,40,6,7,8,9,10,11,41,42,43/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s1;s2s6;s3;s5s8;s6s8;s7s9s10;s4s5;;;s12;s13;s15;s16;s17;s18;s19;;s22;s21;s22;s23;s25;s24;s20;s26;s27;s28;s29;s30;s31;s32;;;s14s33s34;s37s38;s37;s35s38;s36s40;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;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;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;/rC:;0,-1,0;3.866,.5,0;4.7321,0,0;3.866,-1.5,0;1,0,0;1,-1,0;3,0,0;3,-1,0;2,0,0;2,-1,0;4.7321,-1,0;-9.7082,-12.6851,0;-3.973,-10.6584,0;6.4555,-.6961,0;-8.7234,-12.5114,0;6.6291,-1.6809,0;-7.7386,-12.3378,0;6.8028,-2.6657,0;-6.7538,-12.1641,0;6.9764,-3.6505,0;1.1246,-10.7749,0;.1398,-10.9486,0;7.1501,-4.6353,0;2.1095,-10.6013,0;-.845,-11.1222,0;3.0943,-10.4276,0;7.3237,-5.6202,0;-5.769,-11.9905,0;-1.8298,-11.2959,0;4.0791,-10.254,0;7.4974,-6.605,0;-4.7842,-11.8168,0;-2.8146,-11.4695,0;5.0639,-10.0803,0;7.671,-7.5898,0;9.0031,-9.3857,0;7.0335,-9.733,0;-3.7994,-11.6432,0;8.0183,-9.5594,0;9.9879,-9.2121,0;6.0487,-9.9067,0;7.8446,-8.5746,0;-.5,0,0;0,.5,0;0,-1.5,0;-.5,-1,0;3.5446,.883,0;4.1874,.883,0;4.9031,.4698,0;5.2245,-.0868,0;4.1874,-1.883,0;3.5446,-1.883,0;1,.5,0;1,-1.5,0;2.8706,.483,0;2.8706,-1.483,0;2,.5,0;2,-1.5,0;4.9031,-1.4698,0;-9.7951,-12.1927,0;-9.6214,-13.1775,0;-10.2006,-12.7719,0;-3.4806,-10.5715,0;-4.4654,-10.7452,0;-4.0599,-10.166,0;6.9479,-.6093,0;6.3686,-.2037,0;-8.6366,-13.0038,0;-8.8103,-12.019,0;6.1367,-1.7677,0;7.1215,-1.5941,0;-7.6518,-12.8302,0;-7.8255,-11.8454,0;6.3104,-2.7526,0;7.2952,-2.5789,0;-6.667,-12.6565,0;-6.8406,-11.6717,0;6.484,-3.7374,0;7.4688,-3.5637,0;1.2115,-11.2673,0;1.0378,-10.2825,0;.053,-10.4562,0;.2267,-11.441,0;6.6577,-4.7222,0;7.6425,-4.5485,0;2.1963,-11.0937,0;2.0226,-10.1089,0;-.9318,-10.6298,0;-.7581,-11.6146,0;3.1811,-10.92,0;3.0074,-9.9352,0;6.8313,-5.707,0;7.8161,-5.5333,0;-5.6822,-12.4829,0;-5.8558,-11.4981,0;-1.9166,-10.8035,0;-1.743,-11.7883,0;4.1659,-10.7464,0;3.9922,-9.7616,0;7.0049,-6.6918,0;7.9898,-6.5181,0;-4.6974,-12.3092,0;-4.871,-11.3244,0;-2.9014,-10.9771,0;-2.7278,-11.9619,0;5.1507,-10.5727,0;4.977,-9.5879,0;7.1786,-7.6766,0;8.1634,-7.5029,0;9.0899,-9.8781,0;8.9163,-8.8933,0;6.9467,-9.2406,0;7.1203,-10.2254,0;-3.7126,-12.1356,0;8.1051,-10.0518,0;10.3093,-9.5951,0;

Duplicates ChEBI188261_s0_t0;ChEBI188261_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188261_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188261_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188261_s0_t0.sdf

Formula	C₄₀H₇₄O₃
MW	603.02
InChIKey	AIMQTPSHUZJHGO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	120
Rotat_Bonds	29
Unbranched_Chain	11
Chiral_Centers	9
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	13.19
logP	11.1568
PSA	38.69
MR	189.27
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.98204
PM7_Total_Energy_ev	-6798.11294
PM7_Electronic_Energy_ev	-82694.73005
PM7_Dipole_Debye	2.56667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.622
PM7_LUMO_Energy_ev	2.106
PM7_COSMO_Area_square_ang	681.95
PM7_COSMO_Volue_cubic_ang	890.67
PM7_Electron_Affinity_ev	-2.106
PM7_Ionization_Energy_ev	9.622
PM7_Energy_Gap_ev	11.728
PM7_Global_Hardness_ev	5.864
PM7_Global_Softness_ev	0.17053206002728513
PM7_Chemical_Potential_ev	-3.758
PM7_Electronigativity_ev	3.758
PM7_Back_Donation_Energy_ev	-1.466
PM7_Electrophilicity_ev	1.204174965893588
OPENEYE_Name	(2~{S})-3-[(10~{R})-10-methylhexadecoxy]-2-[8-[(1~{R},2~{R},3~{S},6~{R},7~{S},8~{R},10~{R})-10-tetracyclo[6.4.0.0^{2,7}.0^{3,6}]dodecanyl]octoxy]propan-1-ol
SMILES	C1CC2C1C3C2C4C3CCC(C4)CCCCCCCCOC(CO)COCCCCCCCCCC(C)CCCCCC
Canonical_SMILES	CCCCCC[C@H](CCCCCCCCCOC[C@@H](OCCCCCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@@H]2[C@@H]2[C@H]1CC2)CO)C
InChI	1/C40H74O3/c1-3-4-5-15-20-32(2)21-16-11-7-6-9-13-18-27-42-31-34(30-41)43-28-19-14-10-8-12-17-22-33-23-24-37-38(29-33)40-36-26-25-35(36)39(37)40/h32-41H,3-31H2,1-2H3
InChI_3D	1S/C40H74O3/c1-3-4-5-15-20-32(2)21-16-11-7-6-9-13-18-27-42-31-34(30-41)43-28-19-14-10-8-12-17-22-33-23-24-37-38(29-33)40-36-26-25-35(36)39(37)40/h32-41H,3-31H2,1-2H3/t32-,33-,34+,35+,36-,37-,38-,39-,40+/m1/s1
AuxInfo	1/0/N:13,14,16,18,20,22,23,21,25,24,26,19,27,28,29,30,17,31,32,33,34,15,4,3,1,2,35,36,5,37,38,39,12,40,6,7,8,9,10,11,41,42,43/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s1;s2s6;s3;s5s8;s6s8;s7s9s10;s4s5;;;s12;s13;s15;s16;s17;s18;s19;;s22;s21;s22;s23;s25;s24;s20;s26;s27;s28;s29;s30;s31;s32;;;s14s33s34;s37s38;s37;s35s38;s36s40;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;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;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;/rC:;0,-1,0;3.866,.5,0;4.7321,0,0;3.866,-1.5,0;1,0,0;1,-1,0;3,0,0;3,-1,0;2,0,0;2,-1,0;4.7321,-1,0;-9.7082,-12.6851,0;-3.973,-10.6584,0;6.4555,-.6961,0;-8.7234,-12.5114,0;6.6291,-1.6809,0;-7.7386,-12.3378,0;6.8028,-2.6657,0;-6.7538,-12.1641,0;6.9764,-3.6505,0;1.1246,-10.7749,0;.1398,-10.9486,0;7.1501,-4.6353,0;2.1095,-10.6013,0;-.845,-11.1222,0;3.0943,-10.4276,0;7.3237,-5.6202,0;-5.769,-11.9905,0;-1.8298,-11.2959,0;4.0791,-10.254,0;7.4974,-6.605,0;-4.7842,-11.8168,0;-2.8146,-11.4695,0;5.0639,-10.0803,0;7.671,-7.5898,0;9.0031,-9.3857,0;7.0335,-9.733,0;-3.7994,-11.6432,0;8.0183,-9.5594,0;9.9879,-9.2121,0;6.0487,-9.9067,0;7.8446,-8.5746,0;-.5,0,0;0,.5,0;0,-1.5,0;-.5,-1,0;3.5446,.883,0;4.1874,.883,0;4.9031,.4698,0;5.2245,-.0868,0;4.1874,-1.883,0;3.5446,-1.883,0;1,.5,0;1,-1.5,0;2.8706,.483,0;2.8706,-1.483,0;2,.5,0;2,-1.5,0;4.9031,-1.4698,0;-9.7951,-12.1927,0;-9.6214,-13.1775,0;-10.2006,-12.7719,0;-3.4806,-10.5715,0;-4.4654,-10.7452,0;-4.0599,-10.166,0;6.9479,-.6093,0;6.3686,-.2037,0;-8.6366,-13.0038,0;-8.8103,-12.019,0;6.1367,-1.7677,0;7.1215,-1.5941,0;-7.6518,-12.8302,0;-7.8255,-11.8454,0;6.3104,-2.7526,0;7.2952,-2.5789,0;-6.667,-12.6565,0;-6.8406,-11.6717,0;6.484,-3.7374,0;7.4688,-3.5637,0;1.2115,-11.2673,0;1.0378,-10.2825,0;.053,-10.4562,0;.2267,-11.441,0;6.6577,-4.7222,0;7.6425,-4.5485,0;2.1963,-11.0937,0;2.0226,-10.1089,0;-.9318,-10.6298,0;-.7581,-11.6146,0;3.1811,-10.92,0;3.0074,-9.9352,0;6.8313,-5.707,0;7.8161,-5.5333,0;-5.6822,-12.4829,0;-5.8558,-11.4981,0;-1.9166,-10.8035,0;-1.743,-11.7883,0;4.1659,-10.7464,0;3.9922,-9.7616,0;7.0049,-6.6918,0;7.9898,-6.5181,0;-4.6974,-12.3092,0;-4.871,-11.3244,0;-2.9014,-10.9771,0;-2.7278,-11.9619,0;5.1507,-10.5727,0;4.977,-9.5879,0;7.1786,-7.6766,0;8.1634,-7.5029,0;9.0899,-9.8781,0;8.9163,-8.8933,0;6.9467,-9.2406,0;7.1203,-10.2254,0;-3.7126,-12.1356,0;8.1051,-10.0518,0;10.3093,-9.5951,0;
Duplicates	ChEBI188261_s0_t0;ChEBI188261_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188261_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188261_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188261_s0_t0.sdf