CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186857_t1 (101345)

Formula C₃₇H₅₄O₆

MW 594.83

InChIKey FNBCIIBHEFVMLH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 43

Number_Rings 1

Number_Bonds 97

Rotat_Bonds 25

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 8.49

logP 9.4842

PSA 89.9

MR 179.655

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.02108

PM7_Total_Energy_ev -7045.95993

PM7_Electronic_Energy_ev -82220.79053

PM7_Dipole_Debye 4.45133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.335

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 577.6

PM7_COSMO_Volue_cubic_ang 844.65

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 9.335

PM7_Energy_Gap_ev 8.482

PM7_Global_Hardness_ev 4.241

PM7_Global_Softness_ev 0.23579344494223062

PM7_Chemical_Potential_ev -5.094

PM7_Electronigativity_ev 5.094

PM7_Back_Donation_Energy_ev -1.06025

PM7_Electrophilicity_ev 3.0592827163404857

OPENEYE_Name [4-[(3~{E})-3,7-dimethyl-5-oxo-octa-3,6-dienyl]-2-formyl-3-hydroxy-5-methoxy-phenyl]methyl (9~{E},12~{E})-octadeca-9,12-dienoate

SMILES c1c(c(c(c(c1OC)CCC(=CC(=O)C=C(C)C)C)O)C=O)COC(=O)CCCCCCCC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCc1cc(OC)c(c(c1C=O)O)CC/C(=C/C(=O)C=C(C)C)/C

InChI 1/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h10-11,13-14,24-27,41H,6-9,12,15-23,28H2,1-5H3

InChI_3D 1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h10-11,13-14,24-27,41H,6-9,12,15-23,28H2,1-5H3/b11-10+,14-13+,30-25+

AuxInfo 1/0/N:21,18,19,20,22,30,34,31,26,11,9,25,10,12,27,32,35,37,36,33,29,13,23,8,28,1,7,24,14,15,3,16,4,2,5,17,6,38,39,40,41,42,43/E:(2,3)/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s2;;;;w9;w10;;d8;s13;s8;;s14;s14;s15;;;s4s13;s3;s9s10;s11;s12;w15s16;s17;s21;s26;s27;s29;s30s31;s32;s33;s35s36;d7;d16;d17;s6;s5s22;s17s24;s1;s7;s8;s9;s10;s11;s12;s13;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s41;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;2.6113,5.4976,0;-11.2482,-7.5176,0;-9.5176,-6.5151,0;-11.2467,-8.5176,0;-9.519,-5.5151,0;2.6025,2.4976,0;3.4788,5.995,0;3.47,2.995,0;2.6084,4.4976,0;-2.5966,-1.505,0;3.4818,6.995,0;4.3434,5.4925,0;4.3345,2.4925,0;-15.5732,-11.0239,0;1.7313,-1.0038,0;1.735,2.0001,0;-1.7328,-.0038,0;-10.3829,-7.0163,0;-12.112,-9.0188,0;-8.6537,-5.0138,0;3.4729,3.995,0;-3.4619,-2.0063,0;-14.7079,-10.5226,0;-12.9773,-9.5201,0;-7.7884,-4.5125,0;-4.3272,-2.5075,0;-13.8426,-10.0213,0;-6.9231,-4.0113,0;-5.1925,-3.0088,0;-6.0578,-3.51,0;-1.7379,3.0001,0;1.7409,4.0001,0;-1.7299,-2.0038,0;0,3.0104,0;1.7328,-.0038,0;-2.5981,-.505,0;0,-.5,0;-2.1673,1.7489,0;2.1791,5.7488,0;-11.6816,-7.2682,0;-9.0842,-6.7644,0;-10.8134,-8.7669,0;-9.9524,-5.2657,0;2.3538,2.9313,0;2.8512,2.0638,0;2.9818,6.9965,0;3.9818,6.9935,0;3.4833,7.495,0;4.5947,5.9247,0;4.0921,5.0602,0;4.7757,5.2412,0;4.0833,2.0602,0;4.5858,2.9247,0;4.7668,2.2412,0;-15.8239,-10.5912,0;-15.3226,-11.4565,0;-16.0059,-11.2745,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.9837,1.5664,0;1.4863,2.4339,0;-1.4822,-.4364,0;-1.9834,.4289,0;-10.1323,-7.449,0;-10.6335,-6.5837,0;-12.3627,-8.5862,0;-11.8614,-9.4515,0;-8.9044,-4.5812,0;-8.4031,-5.4465,0;3.9067,4.2437,0;-3.2113,-2.4389,0;-3.7126,-1.5736,0;-14.4573,-10.9552,0;-14.9586,-10.0899,0;-13.228,-9.0874,0;-12.7267,-9.9527,0;-8.0391,-4.0799,0;-7.5378,-4.9452,0;-4.0766,-2.9402,0;-4.5779,-2.0749,0;-13.592,-10.454,0;-14.0933,-9.5887,0;-7.1738,-3.5786,0;-6.6725,-4.4439,0;-4.9419,-3.4414,0;-5.4432,-2.5761,0;-6.3085,-3.0774,0;-5.8072,-3.9427,0;-.433,3.2604,0;

Duplicates ChEBI186857_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186857_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186857_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186857_t1.sdf

Formula	C₃₇H₅₄O₆
MW	594.83
InChIKey	FNBCIIBHEFVMLH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	43
Number_Rings	1
Number_Bonds	97
Rotat_Bonds	25
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	8.49
logP	9.4842
PSA	89.9
MR	179.655
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.02108
PM7_Total_Energy_ev	-7045.95993
PM7_Electronic_Energy_ev	-82220.79053
PM7_Dipole_Debye	4.45133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.335
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	577.6
PM7_COSMO_Volue_cubic_ang	844.65
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	9.335
PM7_Energy_Gap_ev	8.482
PM7_Global_Hardness_ev	4.241
PM7_Global_Softness_ev	0.23579344494223062
PM7_Chemical_Potential_ev	-5.094
PM7_Electronigativity_ev	5.094
PM7_Back_Donation_Energy_ev	-1.06025
PM7_Electrophilicity_ev	3.0592827163404857
OPENEYE_Name	[4-[(3~{E})-3,7-dimethyl-5-oxo-octa-3,6-dienyl]-2-formyl-3-hydroxy-5-methoxy-phenyl]methyl (9~{E},12~{E})-octadeca-9,12-dienoate
SMILES	c1c(c(c(c(c1OC)CCC(=CC(=O)C=C(C)C)C)O)C=O)COC(=O)CCCCCCCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCc1cc(OC)c(c(c1C=O)O)CC/C(=C/C(=O)C=C(C)C)/C
InChI	1/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h10-11,13-14,24-27,41H,6-9,12,15-23,28H2,1-5H3
InChI_3D	1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h10-11,13-14,24-27,41H,6-9,12,15-23,28H2,1-5H3/b11-10+,14-13+,30-25+
AuxInfo	1/0/N:21,18,19,20,22,30,34,31,26,11,9,25,10,12,27,32,35,37,36,33,29,13,23,8,28,1,7,24,14,15,3,16,4,2,5,17,6,38,39,40,41,42,43/E:(2,3)/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s2;;;;w9;w10;;d8;s13;s8;;s14;s14;s15;;;s4s13;s3;s9s10;s11;s12;w15s16;s17;s21;s26;s27;s29;s30s31;s32;s33;s35s36;d7;d16;d17;s6;s5s22;s17s24;s1;s7;s8;s9;s10;s11;s12;s13;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s41;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;2.6113,5.4976,0;-11.2482,-7.5176,0;-9.5176,-6.5151,0;-11.2467,-8.5176,0;-9.519,-5.5151,0;2.6025,2.4976,0;3.4788,5.995,0;3.47,2.995,0;2.6084,4.4976,0;-2.5966,-1.505,0;3.4818,6.995,0;4.3434,5.4925,0;4.3345,2.4925,0;-15.5732,-11.0239,0;1.7313,-1.0038,0;1.735,2.0001,0;-1.7328,-.0038,0;-10.3829,-7.0163,0;-12.112,-9.0188,0;-8.6537,-5.0138,0;3.4729,3.995,0;-3.4619,-2.0063,0;-14.7079,-10.5226,0;-12.9773,-9.5201,0;-7.7884,-4.5125,0;-4.3272,-2.5075,0;-13.8426,-10.0213,0;-6.9231,-4.0113,0;-5.1925,-3.0088,0;-6.0578,-3.51,0;-1.7379,3.0001,0;1.7409,4.0001,0;-1.7299,-2.0038,0;0,3.0104,0;1.7328,-.0038,0;-2.5981,-.505,0;0,-.5,0;-2.1673,1.7489,0;2.1791,5.7488,0;-11.6816,-7.2682,0;-9.0842,-6.7644,0;-10.8134,-8.7669,0;-9.9524,-5.2657,0;2.3538,2.9313,0;2.8512,2.0638,0;2.9818,6.9965,0;3.9818,6.9935,0;3.4833,7.495,0;4.5947,5.9247,0;4.0921,5.0602,0;4.7757,5.2412,0;4.0833,2.0602,0;4.5858,2.9247,0;4.7668,2.2412,0;-15.8239,-10.5912,0;-15.3226,-11.4565,0;-16.0059,-11.2745,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.9837,1.5664,0;1.4863,2.4339,0;-1.4822,-.4364,0;-1.9834,.4289,0;-10.1323,-7.449,0;-10.6335,-6.5837,0;-12.3627,-8.5862,0;-11.8614,-9.4515,0;-8.9044,-4.5812,0;-8.4031,-5.4465,0;3.9067,4.2437,0;-3.2113,-2.4389,0;-3.7126,-1.5736,0;-14.4573,-10.9552,0;-14.9586,-10.0899,0;-13.228,-9.0874,0;-12.7267,-9.9527,0;-8.0391,-4.0799,0;-7.5378,-4.9452,0;-4.0766,-2.9402,0;-4.5779,-2.0749,0;-13.592,-10.454,0;-14.0933,-9.5887,0;-7.1738,-3.5786,0;-6.6725,-4.4439,0;-4.9419,-3.4414,0;-5.4432,-2.5761,0;-6.3085,-3.0774,0;-5.8072,-3.9427,0;-.433,3.2604,0;
Duplicates	ChEBI186857_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186857_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186857_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186857_t1.sdf