CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192322_s0 (105958)

Formula C₃₇H₆₆O₃

MW 558.93

InChIKey CQXDIWLWKUBMCF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 107

Rotat_Bonds 29

Unbranched_Chain 16

Chiral_Centers 3

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 13.36

logP 11.7343

PSA 38.83

MR 177.167

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.80701

PM7_Total_Energy_ev -6323.11162

PM7_Electronic_Energy_ev -69087.37165

PM7_Dipole_Debye 5.59138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.744

PM7_LUMO_Energy_ev -0.437

PM7_COSMO_Area_square_ang 651.92

PM7_COSMO_Volue_cubic_ang 847.05

PM7_Electron_Affinity_ev 0.437

PM7_Ionization_Energy_ev 9.744

PM7_Energy_Gap_ev 9.307

PM7_Global_Hardness_ev 4.6535

PM7_Global_Softness_ev 0.21489201676157732

PM7_Chemical_Potential_ev -5.0905

PM7_Electronigativity_ev 5.0905

PM7_Back_Donation_Energy_ev -1.163375

PM7_Electrophilicity_ev 2.784268856774471

OPENEYE_Name (2~{R})-4-[14-[(2~{R},3~{R})-3-[(~{Z})-hexadec-3-enyl]oxiran-2-yl]tetradecyl]-2-methyl-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1C)CCCCCCCCCCCCCCC2C(O2)CCC=CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC/C=CCC[C@H]1O[C@@H]1CCCCCCCCCCCCCCC1=C[C@H](OC1=O)C

InChI 1/C37H66O3/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-30-35-36(40-35)31-28-25-22-19-16-13-12-14-17-20-23-26-29-34-32-33(2)39-37(34)38/h21,24,32-33,35-36H,3-20,22-23,25-31H2,1-2H3

InChI_3D 1S/C37H66O3/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-30-35-36(40-35)31-28-25-22-19-16-13-12-14-17-20-23-26-29-34-32-33(2)39-37(34)38/h21,24,32-33,35-36H,3-20,22-23,25-31H2,1-2H3/b24-21-/t33-,35-,36-/m1/s1

AuxInfo 1/0/N:10,9,16,20,24,28,32,34,30,26,22,36,37,33,18,35,29,13,31,25,5,27,21,4,23,17,12,19,11,14,15,1,6,2,7,8,3,38,39,40/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w4;s1;;s7;s6;;s2;s4;s5;s7s12;s8;s10;s11;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s32;s31;s33;s35s36;d3;s3s6;s7s8;s1;s4;s5;s6;s7;s8;s9;s9;s9;s10;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;s35;s36;s36;s37;s37;/rC:;-1.0015,0,0;-1.308,.9518,0;-9.1391,-16.1085,0;-9.727,-16.9174,0;.3118,.9518,0;-10.6636,-12.6824,0;-9.8342,-12.1237,0;1.1884,2.4664,0;-4.8487,-27.881,0;-1.5903,-.8082,0;-9.5456,-15.1949,0;-9.3205,-17.831,0;-9.9521,-14.2812,0;-9.2453,-11.3154,0;-5.2552,-26.9674,0;-2.1792,-1.6165,0;-8.914,-18.7447,0;-8.6565,-10.5072,0;-5.6618,-26.0538,0;-2.768,-2.4247,0;-8.5075,-19.6583,0;-8.0677,-9.6989,0;-6.0683,-25.1401,0;-3.3569,-3.233,0;-8.1009,-20.572,0;-7.4788,-8.8907,0;-6.4748,-24.2265,0;-3.9457,-4.0412,0;-7.6944,-21.4856,0;-6.89,-8.0824,0;-6.8813,-23.3129,0;-4.5346,-4.8495,0;-7.2879,-22.3992,0;-6.3011,-7.2742,0;-5.1234,-5.6577,0;-5.7123,-6.466,0;-2.2592,1.2604,0;-.5007,1.5426,0;-10.7339,-11.683,0;.2934,-.4049,0;-8.6418,-16.1609,0;-10.2243,-16.865,0;.7682,.7476,0;-11.1487,-12.8034,0;-9.4872,-12.4837,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-4.3919,-27.6778,0;-5.3055,-28.0843,0;-4.6454,-28.3379,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-10.0024,-15.3981,0;-9.0888,-14.9916,0;-8.8637,-17.6278,0;-9.7773,-18.0343,0;-9.4953,-14.078,0;-10.409,-14.4845,0;-9.6495,-11.021,0;-8.8412,-11.6099,0;-5.712,-27.1707,0;-4.7984,-26.7641,0;-1.7751,-1.9109,0;-2.5833,-1.3221,0;-8.4572,-18.5414,0;-9.3708,-18.9479,0;-9.0606,-10.2128,0;-8.2524,-10.8016,0;-6.1186,-26.257,0;-5.2049,-25.8505,0;-2.3639,-2.7192,0;-3.1722,-2.1303,0;-8.0506,-19.455,0;-8.9643,-19.8616,0;-8.4718,-9.4045,0;-7.6635,-9.9934,0;-6.5251,-25.3434,0;-5.6115,-24.9369,0;-2.9528,-3.5274,0;-3.761,-2.9386,0;-7.6441,-20.3687,0;-8.5577,-20.7752,0;-7.8829,-8.5963,0;-7.0747,-9.1851,0;-6.9316,-24.4298,0;-6.018,-24.0232,0;-3.5416,-4.3356,0;-4.3499,-3.7468,0;-7.2376,-21.2823,0;-8.1512,-21.6889,0;-7.2941,-7.788,0;-6.4858,-8.3769,0;-7.3382,-23.5161,0;-6.4245,-23.1096,0;-4.1305,-5.1439,0;-4.9387,-4.555,0;-6.831,-22.196,0;-7.7447,-22.6025,0;-6.7052,-6.9798,0;-5.897,-7.5686,0;-4.7193,-5.9521,0;-5.5275,-5.3633,0;-6.1164,-6.1715,0;-5.3081,-6.7604,0;

Duplicates ChEBI192322_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192322_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192322_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192322_s0.sdf

Formula	C₃₇H₆₆O₃
MW	558.93
InChIKey	CQXDIWLWKUBMCF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	107
Rotat_Bonds	29
Unbranched_Chain	16
Chiral_Centers	3
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	13.36
logP	11.7343
PSA	38.83
MR	177.167
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.80701
PM7_Total_Energy_ev	-6323.11162
PM7_Electronic_Energy_ev	-69087.37165
PM7_Dipole_Debye	5.59138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.744
PM7_LUMO_Energy_ev	-0.437
PM7_COSMO_Area_square_ang	651.92
PM7_COSMO_Volue_cubic_ang	847.05
PM7_Electron_Affinity_ev	0.437
PM7_Ionization_Energy_ev	9.744
PM7_Energy_Gap_ev	9.307
PM7_Global_Hardness_ev	4.6535
PM7_Global_Softness_ev	0.21489201676157732
PM7_Chemical_Potential_ev	-5.0905
PM7_Electronigativity_ev	5.0905
PM7_Back_Donation_Energy_ev	-1.163375
PM7_Electrophilicity_ev	2.784268856774471
OPENEYE_Name	(2~{R})-4-[14-[(2~{R},3~{R})-3-[(~{Z})-hexadec-3-enyl]oxiran-2-yl]tetradecyl]-2-methyl-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1C)CCCCCCCCCCCCCCC2C(O2)CCC=CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC/C=CCC[C@H]1O[C@@H]1CCCCCCCCCCCCCCC1=C[C@H](OC1=O)C
InChI	1/C37H66O3/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-30-35-36(40-35)31-28-25-22-19-16-13-12-14-17-20-23-26-29-34-32-33(2)39-37(34)38/h21,24,32-33,35-36H,3-20,22-23,25-31H2,1-2H3
InChI_3D	1S/C37H66O3/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-30-35-36(40-35)31-28-25-22-19-16-13-12-14-17-20-23-26-29-34-32-33(2)39-37(34)38/h21,24,32-33,35-36H,3-20,22-23,25-31H2,1-2H3/b24-21-/t33-,35-,36-/m1/s1
AuxInfo	1/0/N:10,9,16,20,24,28,32,34,30,26,22,36,37,33,18,35,29,13,31,25,5,27,21,4,23,17,12,19,11,14,15,1,6,2,7,8,3,38,39,40/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w4;s1;;s7;s6;;s2;s4;s5;s7s12;s8;s10;s11;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s32;s31;s33;s35s36;d3;s3s6;s7s8;s1;s4;s5;s6;s7;s8;s9;s9;s9;s10;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;s35;s36;s36;s37;s37;/rC:;-1.0015,0,0;-1.308,.9518,0;-9.1391,-16.1085,0;-9.727,-16.9174,0;.3118,.9518,0;-10.6636,-12.6824,0;-9.8342,-12.1237,0;1.1884,2.4664,0;-4.8487,-27.881,0;-1.5903,-.8082,0;-9.5456,-15.1949,0;-9.3205,-17.831,0;-9.9521,-14.2812,0;-9.2453,-11.3154,0;-5.2552,-26.9674,0;-2.1792,-1.6165,0;-8.914,-18.7447,0;-8.6565,-10.5072,0;-5.6618,-26.0538,0;-2.768,-2.4247,0;-8.5075,-19.6583,0;-8.0677,-9.6989,0;-6.0683,-25.1401,0;-3.3569,-3.233,0;-8.1009,-20.572,0;-7.4788,-8.8907,0;-6.4748,-24.2265,0;-3.9457,-4.0412,0;-7.6944,-21.4856,0;-6.89,-8.0824,0;-6.8813,-23.3129,0;-4.5346,-4.8495,0;-7.2879,-22.3992,0;-6.3011,-7.2742,0;-5.1234,-5.6577,0;-5.7123,-6.466,0;-2.2592,1.2604,0;-.5007,1.5426,0;-10.7339,-11.683,0;.2934,-.4049,0;-8.6418,-16.1609,0;-10.2243,-16.865,0;.7682,.7476,0;-11.1487,-12.8034,0;-9.4872,-12.4837,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-4.3919,-27.6778,0;-5.3055,-28.0843,0;-4.6454,-28.3379,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-10.0024,-15.3981,0;-9.0888,-14.9916,0;-8.8637,-17.6278,0;-9.7773,-18.0343,0;-9.4953,-14.078,0;-10.409,-14.4845,0;-9.6495,-11.021,0;-8.8412,-11.6099,0;-5.712,-27.1707,0;-4.7984,-26.7641,0;-1.7751,-1.9109,0;-2.5833,-1.3221,0;-8.4572,-18.5414,0;-9.3708,-18.9479,0;-9.0606,-10.2128,0;-8.2524,-10.8016,0;-6.1186,-26.257,0;-5.2049,-25.8505,0;-2.3639,-2.7192,0;-3.1722,-2.1303,0;-8.0506,-19.455,0;-8.9643,-19.8616,0;-8.4718,-9.4045,0;-7.6635,-9.9934,0;-6.5251,-25.3434,0;-5.6115,-24.9369,0;-2.9528,-3.5274,0;-3.761,-2.9386,0;-7.6441,-20.3687,0;-8.5577,-20.7752,0;-7.8829,-8.5963,0;-7.0747,-9.1851,0;-6.9316,-24.4298,0;-6.018,-24.0232,0;-3.5416,-4.3356,0;-4.3499,-3.7468,0;-7.2376,-21.2823,0;-8.1512,-21.6889,0;-7.2941,-7.788,0;-6.4858,-8.3769,0;-7.3382,-23.5161,0;-6.4245,-23.1096,0;-4.1305,-5.1439,0;-4.9387,-4.555,0;-6.831,-22.196,0;-7.7447,-22.6025,0;-6.7052,-6.9798,0;-5.897,-7.5686,0;-4.7193,-5.9521,0;-5.5275,-5.3633,0;-6.1164,-6.1715,0;-5.3081,-6.7604,0;
Duplicates	ChEBI192322_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192322_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192322_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192322_s0.sdf