CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192329 (105966)

Formula C₃₇H₆₀O₅

MW 584.88

InChIKey MUPDKCFZUFURPT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 42

Number_Rings 1

Number_Bonds 102

Rotat_Bonds 27

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 10.73

logP 10.7532

PSA 72.83

MR 180.403

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.24914

PM7_Total_Energy_ev -6833.12876

PM7_Electronic_Energy_ev -68638.19529

PM7_Dipole_Debye 4.81512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 681.43

PM7_COSMO_Volue_cubic_ang 825.24

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 8.156

PM7_Global_Hardness_ev 4.078

PM7_Global_Softness_ev 0.24521824423737126

PM7_Chemical_Potential_ev -4.853

PM7_Electronigativity_ev 4.853

PM7_Back_Donation_Energy_ev -1.0195

PM7_Electrophilicity_ev 2.8876421039725355

OPENEYE_Name [4-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxy-phenyl]methyl octadecanoate

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

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)OCc1cc(OC)c(c(c1C=O)O)C/C=C(/CCC=C(C)C)C

InChI 1/C37H60O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-32-27-35(41-5)33(37(40)34(32)28-38)26-25-31(4)23-21-22-30(2)3/h22,25,27-28,40H,6-21,23-24,26,29H2,1-5H3

InChI_3D 1S/C37H60O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-32-27-35(41-5)33(37(40)34(32)28-38)26-25-31(4)23-21-22-30(2)3/h22,25,27-28,40H,6-21,23-24,26,29H2,1-5H3/b31-25+

AuxInfo 1/0/N:16,14,15,13,17,23,25,27,29,31,33,35,37,36,34,32,30,28,26,24,20,9,21,22,8,18,1,7,19,11,10,3,4,2,5,12,6,38,39,40,41,42/E:(2,3)/rA:102nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s2;;;w8;d9;;s10;s11;s11;;;s4s8;s3;s9;s10s20;s12;s16;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;d7;d12;s6;s5s17;s12s19;s1;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;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;s40;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;2.6025,2.4976,0;.0118,5.0052,0;2.6054,3.4976,0;.0148,6.0052,0;-2.5966,-1.505,0;3.4729,3.995,0;-.8498,6.5078,0;.8823,6.5027,0;12.1381,-9.9836,0;1.7313,-1.0038,0;1.735,2.0001,0;-1.7328,-.0038,0;.8764,4.5027,0;1.7409,4.0001,0;-1.7299,-2.0038,0;11.2714,-9.4849,0;-.8631,-2.5025,0;10.4046,-8.9861,0;.0036,-3.0012,0;9.5379,-8.4874,0;.8704,-3.5,0;8.6711,-7.9887,0;1.7371,-3.9987,0;7.8044,-7.4899,0;2.6039,-4.4975,0;6.9376,-6.9912,0;3.4706,-4.9962,0;6.0709,-6.4924,0;4.3374,-5.495,0;5.2041,-5.9937,0;-1.7379,3.0001,0;-3.4619,-2.0063,0;0,3.0104,0;1.7328,-.0038,0;-2.5981,-.505,0;0,-.5,0;-2.1673,1.7489,0;3.0348,2.2463,0;-.4219,4.7565,0;3.7217,3.5613,0;3.2242,4.4288,0;3.9067,4.2437,0;-.5985,6.9401,0;-1.1011,6.0755,0;-1.2821,6.7591,0;.6335,6.9364,0;1.131,6.0689,0;1.316,6.7514,0;11.8887,-10.417,0;12.3875,-9.5503,0;12.5715,-10.233,0;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;.6251,4.0704,0;1.1276,4.935,0;1.9922,4.4324,0;1.4896,3.5679,0;-1.9793,-2.4371,0;-1.4805,-1.5704,0;11.5207,-9.0515,0;11.022,-9.9183,0;-1.1125,-2.9359,0;-.6138,-2.0691,0;10.654,-8.5528,0;10.1552,-9.4195,0;-.2458,-3.4346,0;.253,-2.5679,0;9.7872,-8.054,0;9.2885,-8.9208,0;.621,-3.9334,0;1.1197,-3.0666,0;8.9205,-7.5553,0;8.4217,-8.422,0;1.4877,-4.4321,0;1.9865,-3.5653,0;8.0537,-7.0565,0;7.555,-7.9233,0;2.3545,-4.9308,0;2.8532,-4.0641,0;7.187,-6.5578,0;6.6882,-7.4246,0;3.2212,-5.4296,0;3.72,-4.5628,0;6.3202,-6.0591,0;5.8215,-6.9258,0;4.088,-5.9283,0;4.5867,-5.0616,0;5.4535,-5.5603,0;4.9547,-6.4271,0;-.433,3.2604,0;

Duplicates ChEBI192329

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192329.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192329.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192329.sdf

Formula	C₃₇H₆₀O₅
MW	584.88
InChIKey	MUPDKCFZUFURPT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	42
Number_Rings	1
Number_Bonds	102
Rotat_Bonds	27
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	10.73
logP	10.7532
PSA	72.83
MR	180.403
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.24914
PM7_Total_Energy_ev	-6833.12876
PM7_Electronic_Energy_ev	-68638.19529
PM7_Dipole_Debye	4.81512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	681.43
PM7_COSMO_Volue_cubic_ang	825.24
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	8.156
PM7_Global_Hardness_ev	4.078
PM7_Global_Softness_ev	0.24521824423737126
PM7_Chemical_Potential_ev	-4.853
PM7_Electronigativity_ev	4.853
PM7_Back_Donation_Energy_ev	-1.0195
PM7_Electrophilicity_ev	2.8876421039725355
OPENEYE_Name	[4-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxy-phenyl]methyl octadecanoate
SMILES	c1c(c(c(c(c1OC)CC=C(C)CCC=C(C)C)O)C=O)COC(=O)CCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)OCc1cc(OC)c(c(c1C=O)O)C/C=C(/CCC=C(C)C)C
InChI	1/C37H60O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-32-27-35(41-5)33(37(40)34(32)28-38)26-25-31(4)23-21-22-30(2)3/h22,25,27-28,40H,6-21,23-24,26,29H2,1-5H3
InChI_3D	1S/C37H60O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-32-27-35(41-5)33(37(40)34(32)28-38)26-25-31(4)23-21-22-30(2)3/h22,25,27-28,40H,6-21,23-24,26,29H2,1-5H3/b31-25+
AuxInfo	1/0/N:16,14,15,13,17,23,25,27,29,31,33,35,37,36,34,32,30,28,26,24,20,9,21,22,8,18,1,7,19,11,10,3,4,2,5,12,6,38,39,40,41,42/E:(2,3)/rA:102nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s2;;;w8;d9;;s10;s11;s11;;;s4s8;s3;s9;s10s20;s12;s16;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;d7;d12;s6;s5s17;s12s19;s1;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;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;s40;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;2.6025,2.4976,0;.0118,5.0052,0;2.6054,3.4976,0;.0148,6.0052,0;-2.5966,-1.505,0;3.4729,3.995,0;-.8498,6.5078,0;.8823,6.5027,0;12.1381,-9.9836,0;1.7313,-1.0038,0;1.735,2.0001,0;-1.7328,-.0038,0;.8764,4.5027,0;1.7409,4.0001,0;-1.7299,-2.0038,0;11.2714,-9.4849,0;-.8631,-2.5025,0;10.4046,-8.9861,0;.0036,-3.0012,0;9.5379,-8.4874,0;.8704,-3.5,0;8.6711,-7.9887,0;1.7371,-3.9987,0;7.8044,-7.4899,0;2.6039,-4.4975,0;6.9376,-6.9912,0;3.4706,-4.9962,0;6.0709,-6.4924,0;4.3374,-5.495,0;5.2041,-5.9937,0;-1.7379,3.0001,0;-3.4619,-2.0063,0;0,3.0104,0;1.7328,-.0038,0;-2.5981,-.505,0;0,-.5,0;-2.1673,1.7489,0;3.0348,2.2463,0;-.4219,4.7565,0;3.7217,3.5613,0;3.2242,4.4288,0;3.9067,4.2437,0;-.5985,6.9401,0;-1.1011,6.0755,0;-1.2821,6.7591,0;.6335,6.9364,0;1.131,6.0689,0;1.316,6.7514,0;11.8887,-10.417,0;12.3875,-9.5503,0;12.5715,-10.233,0;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;.6251,4.0704,0;1.1276,4.935,0;1.9922,4.4324,0;1.4896,3.5679,0;-1.9793,-2.4371,0;-1.4805,-1.5704,0;11.5207,-9.0515,0;11.022,-9.9183,0;-1.1125,-2.9359,0;-.6138,-2.0691,0;10.654,-8.5528,0;10.1552,-9.4195,0;-.2458,-3.4346,0;.253,-2.5679,0;9.7872,-8.054,0;9.2885,-8.9208,0;.621,-3.9334,0;1.1197,-3.0666,0;8.9205,-7.5553,0;8.4217,-8.422,0;1.4877,-4.4321,0;1.9865,-3.5653,0;8.0537,-7.0565,0;7.555,-7.9233,0;2.3545,-4.9308,0;2.8532,-4.0641,0;7.187,-6.5578,0;6.6882,-7.4246,0;3.2212,-5.4296,0;3.72,-4.5628,0;6.3202,-6.0591,0;5.8215,-6.9258,0;4.088,-5.9283,0;4.5867,-5.0616,0;5.4535,-5.5603,0;4.9547,-6.4271,0;-.433,3.2604,0;
Duplicates	ChEBI192329
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192329.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192329.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192329.sdf