CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5350 (2257)

Formula C₃₅H₆₄O₆

MW 580.89

InChIKey QPTTZJGEMWSFBF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 41

Number_Rings 1

Number_Bonds 105

Rotat_Bonds 32

Unbranched_Chain 14

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 8.71

logP 7.8501

PSA 107.22

MR 173.229

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -364.10153

PM7_Total_Energy_ev -6937.41495

PM7_Electronic_Energy_ev -76447.90726

PM7_Dipole_Debye 3.87164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.713

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 640.09

PM7_COSMO_Volue_cubic_ang 837.86

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 9.713

PM7_Energy_Gap_ev 9.288

PM7_Global_Hardness_ev 4.644

PM7_Global_Softness_ev 0.2153316106804479

PM7_Chemical_Potential_ev -5.069

PM7_Electronigativity_ev 5.069

PM7_Back_Donation_Energy_ev -1.161

PM7_Electrophilicity_ev 2.766447136089578

OPENEYE_Name (2~{S})-2-methyl-4-[(~{Z},2~{R},8~{R},15~{R},16~{R})-2,8,15,16-tetrahydroxytriacont-11-enyl]-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1C)CC(CCCCCC(CCC=CCCC(C(CCCCCCCCCCCCCC)O)O)O)O

Canonical_SMILES CCCCCCCCCCCCCC[C@H]([C@@H](CC/C=CCC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O

InChI 1/C35H64O6/c1-3-4-5-6-7-8-9-10-11-12-13-20-25-33(38)34(39)26-21-15-14-17-22-31(36)23-18-16-19-24-32(37)28-30-27-29(2)41-35(30)40/h14-15,27,29,31-34,36-39H,3-13,16-26,28H2,1-2H3

InChI_3D 1S/C35H64O6/c1-3-4-5-6-7-8-9-10-11-12-13-20-25-33(38)34(39)26-21-15-14-17-22-31(36)23-18-16-19-24-32(37)28-30-27-29(2)41-35(30)40/h14-15,27,29,31-34,36-39H,3-13,16-26,28H2,1-2H3/b15-14-/t29-,31-,32+,33+,34+/m0/s1

AuxInfo 1/0/N:8,7,12,15,16,17,18,19,20,21,22,23,24,4,5,25,10,28,27,26,11,13,30,29,31,14,1,9,6,2,33,32,35,34,3,39,38,41,40,36,37/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w4;s1;s6;;s2;s4;s5;s8;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;;s24;s25;s25;s27;s28;s26;s9s29;s13s30;s14;s31s34;d3;s3s6;s32;s33;s34;s35;s1;s4;s5;s6;s7;s7;s7;s8;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;s33;s34;s35;s38;s39;s40;s41;/rC:;-1.0015,0,0;-1.308,.9518,0;-7.4788,-8.8907,0;-8.4732,-8.7849,0;.3118,.9518,0;1.1884,2.4664,0;-19.0724,-23.3333,0;-1.5903,-.8082,0;-6.89,-8.0825,0;-9.062,-9.5931,0;-18.4836,-22.525,0;-6.3011,-7.2742,0;-9.6509,-10.4014,0;-17.8947,-21.7168,0;-17.3059,-20.9085,0;-16.717,-20.1003,0;-16.1282,-19.292,0;-15.5393,-18.4838,0;-14.9505,-17.6756,0;-14.3617,-16.8673,0;-13.7728,-16.0591,0;-13.184,-15.2508,0;-12.5951,-14.4426,0;-3.9457,-4.0412,0;-12.0063,-13.6343,0;-3.3569,-3.233,0;-4.5346,-4.8495,0;-2.768,-2.4247,0;-5.1234,-5.6577,0;-11.4174,-12.8261,0;-2.1792,-1.6165,0;-5.7123,-6.466,0;-10.2397,-11.2096,0;-10.8286,-12.0178,0;-2.2592,1.2604,0;-.5007,1.5426,0;-1.3709,-2.2053,0;-6.5205,-5.8771,0;-9.4315,-11.7984,0;-11.6368,-11.429,0;.2934,-.4049,0;-7.276,-9.3477,0;-8.676,-8.3278,0;.7682,.7476,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-18.6683,-23.6277,0;-19.4765,-23.0388,0;-19.3668,-23.7374,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-7.2941,-7.788,0;-6.4858,-8.3769,0;-8.6579,-9.8875,0;-9.4662,-9.2987,0;-18.8877,-22.2306,0;-18.0795,-22.8194,0;-6.7052,-6.9798,0;-5.897,-7.5686,0;-9.2468,-10.6958,0;-10.055,-10.1069,0;-18.2989,-21.4224,0;-17.4906,-22.0112,0;-17.71,-20.6141,0;-16.9018,-21.203,0;-17.1212,-19.8059,0;-16.3129,-20.3947,0;-16.5323,-18.9976,0;-15.7241,-19.5865,0;-15.9435,-18.1894,0;-15.1352,-18.7782,0;-15.3546,-17.3811,0;-14.5464,-17.97,0;-14.7658,-16.5729,0;-13.9575,-17.1617,0;-14.1769,-15.7646,0;-13.3687,-16.3535,0;-13.5881,-14.9564,0;-12.7798,-15.5452,0;-12.9992,-14.1482,0;-12.191,-14.737,0;-3.5416,-4.3356,0;-4.3499,-3.7468,0;-12.4104,-13.3399,0;-11.6021,-13.9288,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-4.1305,-5.1439,0;-4.9387,-4.555,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-4.7193,-5.9521,0;-5.5275,-5.3633,0;-11.8215,-12.5317,0;-11.0133,-13.1205,0;-2.5833,-1.3221,0;-5.3081,-6.7604,0;-10.6439,-10.9152,0;-10.4245,-12.3123,0;-.9139,-2.0026,0;-6.9776,-6.0799,0;-8.9744,-11.5957,0;-12.0939,-11.6318,0;

Duplicates ChEBI5350

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5350.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5350.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5350.sdf

Formula	C₃₅H₆₄O₆
MW	580.89
InChIKey	QPTTZJGEMWSFBF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	41
Number_Rings	1
Number_Bonds	105
Rotat_Bonds	32
Unbranched_Chain	14
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	8.71
logP	7.8501
PSA	107.22
MR	173.229
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-364.10153
PM7_Total_Energy_ev	-6937.41495
PM7_Electronic_Energy_ev	-76447.90726
PM7_Dipole_Debye	3.87164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.713
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	640.09
PM7_COSMO_Volue_cubic_ang	837.86
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	9.713
PM7_Energy_Gap_ev	9.288
PM7_Global_Hardness_ev	4.644
PM7_Global_Softness_ev	0.2153316106804479
PM7_Chemical_Potential_ev	-5.069
PM7_Electronigativity_ev	5.069
PM7_Back_Donation_Energy_ev	-1.161
PM7_Electrophilicity_ev	2.766447136089578
OPENEYE_Name	(2~{S})-2-methyl-4-[(~{Z},2~{R},8~{R},15~{R},16~{R})-2,8,15,16-tetrahydroxytriacont-11-enyl]-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1C)CC(CCCCCC(CCC=CCCC(C(CCCCCCCCCCCCCC)O)O)O)O
Canonical_SMILES	CCCCCCCCCCCCCC[C@H]([C@@H](CC/C=CCC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O
InChI	1/C35H64O6/c1-3-4-5-6-7-8-9-10-11-12-13-20-25-33(38)34(39)26-21-15-14-17-22-31(36)23-18-16-19-24-32(37)28-30-27-29(2)41-35(30)40/h14-15,27,29,31-34,36-39H,3-13,16-26,28H2,1-2H3
InChI_3D	1S/C35H64O6/c1-3-4-5-6-7-8-9-10-11-12-13-20-25-33(38)34(39)26-21-15-14-17-22-31(36)23-18-16-19-24-32(37)28-30-27-29(2)41-35(30)40/h14-15,27,29,31-34,36-39H,3-13,16-26,28H2,1-2H3/b15-14-/t29-,31-,32+,33+,34+/m0/s1
AuxInfo	1/0/N:8,7,12,15,16,17,18,19,20,21,22,23,24,4,5,25,10,28,27,26,11,13,30,29,31,14,1,9,6,2,33,32,35,34,3,39,38,41,40,36,37/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w4;s1;s6;;s2;s4;s5;s8;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;;s24;s25;s25;s27;s28;s26;s9s29;s13s30;s14;s31s34;d3;s3s6;s32;s33;s34;s35;s1;s4;s5;s6;s7;s7;s7;s8;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;s33;s34;s35;s38;s39;s40;s41;/rC:;-1.0015,0,0;-1.308,.9518,0;-7.4788,-8.8907,0;-8.4732,-8.7849,0;.3118,.9518,0;1.1884,2.4664,0;-19.0724,-23.3333,0;-1.5903,-.8082,0;-6.89,-8.0825,0;-9.062,-9.5931,0;-18.4836,-22.525,0;-6.3011,-7.2742,0;-9.6509,-10.4014,0;-17.8947,-21.7168,0;-17.3059,-20.9085,0;-16.717,-20.1003,0;-16.1282,-19.292,0;-15.5393,-18.4838,0;-14.9505,-17.6756,0;-14.3617,-16.8673,0;-13.7728,-16.0591,0;-13.184,-15.2508,0;-12.5951,-14.4426,0;-3.9457,-4.0412,0;-12.0063,-13.6343,0;-3.3569,-3.233,0;-4.5346,-4.8495,0;-2.768,-2.4247,0;-5.1234,-5.6577,0;-11.4174,-12.8261,0;-2.1792,-1.6165,0;-5.7123,-6.466,0;-10.2397,-11.2096,0;-10.8286,-12.0178,0;-2.2592,1.2604,0;-.5007,1.5426,0;-1.3709,-2.2053,0;-6.5205,-5.8771,0;-9.4315,-11.7984,0;-11.6368,-11.429,0;.2934,-.4049,0;-7.276,-9.3477,0;-8.676,-8.3278,0;.7682,.7476,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-18.6683,-23.6277,0;-19.4765,-23.0388,0;-19.3668,-23.7374,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-7.2941,-7.788,0;-6.4858,-8.3769,0;-8.6579,-9.8875,0;-9.4662,-9.2987,0;-18.8877,-22.2306,0;-18.0795,-22.8194,0;-6.7052,-6.9798,0;-5.897,-7.5686,0;-9.2468,-10.6958,0;-10.055,-10.1069,0;-18.2989,-21.4224,0;-17.4906,-22.0112,0;-17.71,-20.6141,0;-16.9018,-21.203,0;-17.1212,-19.8059,0;-16.3129,-20.3947,0;-16.5323,-18.9976,0;-15.7241,-19.5865,0;-15.9435,-18.1894,0;-15.1352,-18.7782,0;-15.3546,-17.3811,0;-14.5464,-17.97,0;-14.7658,-16.5729,0;-13.9575,-17.1617,0;-14.1769,-15.7646,0;-13.3687,-16.3535,0;-13.5881,-14.9564,0;-12.7798,-15.5452,0;-12.9992,-14.1482,0;-12.191,-14.737,0;-3.5416,-4.3356,0;-4.3499,-3.7468,0;-12.4104,-13.3399,0;-11.6021,-13.9288,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-4.1305,-5.1439,0;-4.9387,-4.555,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-4.7193,-5.9521,0;-5.5275,-5.3633,0;-11.8215,-12.5317,0;-11.0133,-13.1205,0;-2.5833,-1.3221,0;-5.3081,-6.7604,0;-10.6439,-10.9152,0;-10.4245,-12.3123,0;-.9139,-2.0026,0;-6.9776,-6.0799,0;-8.9744,-11.5957,0;-12.0939,-11.6318,0;
Duplicates	ChEBI5350
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5350.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5350.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5350.sdf