CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185045_s0 (99717)

Formula C₃₅H₆₈O

MW 504.92

InChIKey MUCYVLDLUUTKSG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 103

Rotat_Bonds 32

Unbranched_Chain 24

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 2

XLogP3 0

XLogP 14.54

logP 12.4223

PSA 20.23

MR 170.573

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.05963

PM7_Total_Energy_ev -5515.20924

PM7_Electronic_Energy_ev -55995.61488

PM7_Dipole_Debye 2.06287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.721

PM7_LUMO_Energy_ev 1.039

PM7_COSMO_Area_square_ang 667.23

PM7_COSMO_Volue_cubic_ang 804.53

PM7_Electron_Affinity_ev -1.039

PM7_Ionization_Energy_ev 9.721

PM7_Energy_Gap_ev 10.76

PM7_Global_Hardness_ev 5.38

PM7_Global_Softness_ev 0.18587360594795538

PM7_Chemical_Potential_ev -4.341

PM7_Electronigativity_ev 4.341

PM7_Back_Donation_Energy_ev -1.345

PM7_Electrophilicity_ev 1.7513272304832714

OPENEYE_Name (7~{E},11~{S})-pentatriaconta-1,7-dien-11-ol

SMILES C=CCCCCC=CCCC(CCCCCCCCCCCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](CC/C=C/CCCCC=C)O

InChI 1/C35H68O/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-35(36)33-31-29-27-12-10-8-6-4-2/h4,27,29,35-36H,2-3,5-26,28,30-34H2,1H3

InChI_3D 1S/C35H68O/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-35(36)33-31-29-27-12-10-8-6-4-2/h4,27,29,35-36H,2-3,5-26,28,30-34H2,1H3/b29-27+/t35-/m1/s1

AuxInfo 1/0/N:5,1,9,2,13,6,14,10,15,11,16,7,17,18,19,20,21,22,23,24,25,26,27,28,29,30,3,31,4,32,8,33,12,34,35,36/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s2;s3;s4;s5;s6;s7s10;s8;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s12s34;s35;s1;s1;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s36;/rC:;1,0,0;3.5,4.3301,0;4.5,4.3301,0;18,27.7128,0;1.5,.866,0;3,3.4641,0;5,5.1962,0;17.5,26.8468,0;2,1.7321,0;2.5,2.5981,0;5.5,6.0622,0;17,25.9808,0;16.5,25.1147,0;16,24.2487,0;15.5,23.3827,0;15,22.5167,0;14.5,21.6506,0;14,20.7846,0;13.5,19.9186,0;13,19.0526,0;12.5,18.1865,0;12,17.3205,0;11.5,16.4545,0;11,15.5885,0;10.5,14.7224,0;10,13.8564,0;9.5,12.9904,0;9,12.1244,0;8.5,11.2583,0;8,10.3923,0;7.5,9.5263,0;7,8.6603,0;6.5,7.7942,0;6,6.9282,0;5.134,7.4282,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3.25,4.7631,0;4.75,3.8971,0;17.567,27.9628,0;18.433,27.4628,0;18.25,28.1458,0;1.067,1.116,0;1.933,.616,0;3.433,3.2141,0;2.567,3.7141,0;4.567,5.4462,0;5.433,4.9462,0;17.933,26.5968,0;17.067,27.0968,0;1.567,1.9821,0;2.433,1.4821,0;2.933,2.3481,0;2.067,2.8481,0;5.067,6.3122,0;5.933,5.8122,0;17.433,25.7308,0;16.567,26.2308,0;16.933,24.8647,0;16.067,25.3647,0;16.433,23.9987,0;15.567,24.4987,0;15.933,23.1327,0;15.067,23.6327,0;15.433,22.2667,0;14.567,22.7667,0;14.933,21.4006,0;14.067,21.9006,0;14.433,20.5346,0;13.567,21.0346,0;13.933,19.6686,0;13.067,20.1686,0;13.433,18.8026,0;12.567,19.3026,0;12.933,17.9365,0;12.067,18.4365,0;12.433,17.0705,0;11.567,17.5705,0;11.933,16.2045,0;11.067,16.7045,0;11.433,15.3385,0;10.567,15.8385,0;10.933,14.4724,0;10.067,14.9724,0;10.433,13.6064,0;9.567,14.1064,0;9.933,12.7404,0;9.067,13.2404,0;9.433,11.8744,0;8.567,12.3744,0;8.933,11.0083,0;8.067,11.5083,0;8.433,10.1423,0;7.567,10.6423,0;7.933,9.2763,0;7.067,9.7763,0;7.433,8.4103,0;6.567,8.9103,0;6.933,7.5442,0;6.067,8.0442,0;6.433,6.6782,0;4.701,7.1782,0;

Duplicates ChEBI185045_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185045_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185045_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185045_s0.sdf

Formula	C₃₅H₆₈O
MW	504.92
InChIKey	MUCYVLDLUUTKSG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	103
Rotat_Bonds	32
Unbranched_Chain	24
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	2
XLogP3	0
XLogP	14.54
logP	12.4223
PSA	20.23
MR	170.573
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.05963
PM7_Total_Energy_ev	-5515.20924
PM7_Electronic_Energy_ev	-55995.61488
PM7_Dipole_Debye	2.06287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.721
PM7_LUMO_Energy_ev	1.039
PM7_COSMO_Area_square_ang	667.23
PM7_COSMO_Volue_cubic_ang	804.53
PM7_Electron_Affinity_ev	-1.039
PM7_Ionization_Energy_ev	9.721
PM7_Energy_Gap_ev	10.76
PM7_Global_Hardness_ev	5.38
PM7_Global_Softness_ev	0.18587360594795538
PM7_Chemical_Potential_ev	-4.341
PM7_Electronigativity_ev	4.341
PM7_Back_Donation_Energy_ev	-1.345
PM7_Electrophilicity_ev	1.7513272304832714
OPENEYE_Name	(7~{E},11~{S})-pentatriaconta-1,7-dien-11-ol
SMILES	C=CCCCCC=CCCC(CCCCCCCCCCCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](CC/C=C/CCCCC=C)O
InChI	1/C35H68O/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-35(36)33-31-29-27-12-10-8-6-4-2/h4,27,29,35-36H,2-3,5-26,28,30-34H2,1H3
InChI_3D	1S/C35H68O/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-35(36)33-31-29-27-12-10-8-6-4-2/h4,27,29,35-36H,2-3,5-26,28,30-34H2,1H3/b29-27+/t35-/m1/s1
AuxInfo	1/0/N:5,1,9,2,13,6,14,10,15,11,16,7,17,18,19,20,21,22,23,24,25,26,27,28,29,30,3,31,4,32,8,33,12,34,35,36/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s2;s3;s4;s5;s6;s7s10;s8;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s12s34;s35;s1;s1;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s36;/rC:;1,0,0;3.5,4.3301,0;4.5,4.3301,0;18,27.7128,0;1.5,.866,0;3,3.4641,0;5,5.1962,0;17.5,26.8468,0;2,1.7321,0;2.5,2.5981,0;5.5,6.0622,0;17,25.9808,0;16.5,25.1147,0;16,24.2487,0;15.5,23.3827,0;15,22.5167,0;14.5,21.6506,0;14,20.7846,0;13.5,19.9186,0;13,19.0526,0;12.5,18.1865,0;12,17.3205,0;11.5,16.4545,0;11,15.5885,0;10.5,14.7224,0;10,13.8564,0;9.5,12.9904,0;9,12.1244,0;8.5,11.2583,0;8,10.3923,0;7.5,9.5263,0;7,8.6603,0;6.5,7.7942,0;6,6.9282,0;5.134,7.4282,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3.25,4.7631,0;4.75,3.8971,0;17.567,27.9628,0;18.433,27.4628,0;18.25,28.1458,0;1.067,1.116,0;1.933,.616,0;3.433,3.2141,0;2.567,3.7141,0;4.567,5.4462,0;5.433,4.9462,0;17.933,26.5968,0;17.067,27.0968,0;1.567,1.9821,0;2.433,1.4821,0;2.933,2.3481,0;2.067,2.8481,0;5.067,6.3122,0;5.933,5.8122,0;17.433,25.7308,0;16.567,26.2308,0;16.933,24.8647,0;16.067,25.3647,0;16.433,23.9987,0;15.567,24.4987,0;15.933,23.1327,0;15.067,23.6327,0;15.433,22.2667,0;14.567,22.7667,0;14.933,21.4006,0;14.067,21.9006,0;14.433,20.5346,0;13.567,21.0346,0;13.933,19.6686,0;13.067,20.1686,0;13.433,18.8026,0;12.567,19.3026,0;12.933,17.9365,0;12.067,18.4365,0;12.433,17.0705,0;11.567,17.5705,0;11.933,16.2045,0;11.067,16.7045,0;11.433,15.3385,0;10.567,15.8385,0;10.933,14.4724,0;10.067,14.9724,0;10.433,13.6064,0;9.567,14.1064,0;9.933,12.7404,0;9.067,13.2404,0;9.433,11.8744,0;8.567,12.3744,0;8.933,11.0083,0;8.067,11.5083,0;8.433,10.1423,0;7.567,10.6423,0;7.933,9.2763,0;7.067,9.7763,0;7.433,8.4103,0;6.567,8.9103,0;6.933,7.5442,0;6.067,8.0442,0;6.433,6.6782,0;4.701,7.1782,0;
Duplicates	ChEBI185045_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185045_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185045_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185045_s0.sdf