CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193407_s0 (106750)

Formula C₃₅H₆₄O₇

MW 596.89

InChIKey HHCQNIINSIODRY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 107

Rotat_Bonds 30

Unbranched_Chain 10

Chiral_Centers 7

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 8.45

logP 7.0613

PSA 116.45

MR 172.674

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -406.34264

PM7_Total_Energy_ev -7232.84325

PM7_Electronic_Energy_ev -81450.20876

PM7_Dipole_Debye 4.16151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.728

PM7_LUMO_Energy_ev -0.057

PM7_COSMO_Area_square_ang 681.56

PM7_COSMO_Volue_cubic_ang 839.07

PM7_Electron_Affinity_ev 0.057

PM7_Ionization_Energy_ev 9.728

PM7_Energy_Gap_ev 9.671

PM7_Global_Hardness_ev 4.8355

PM7_Global_Softness_ev 0.20680384655154585

PM7_Chemical_Potential_ev -4.8925

PM7_Electronigativity_ev 4.8925

PM7_Back_Donation_Energy_ev -1.208875

PM7_Electrophilicity_ev 2.475085952848723

OPENEYE_Name (2~{S})-4-[(2~{R})-2-hydroxy-12-[(2~{R},5~{S})-5-[(1~{R},8~{R},9~{S})-1,8,9-trihydroxytetradecyl]tetrahydrofuran-2-yl]dodecyl]-2-methyl-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1C)CC(CCCCCCCCCCC2CCC(O2)C(CCCCCCC(C(CCCCC)O)O)O)O

Canonical_SMILES CCCCC[C@@H]([C@@H](CCCCCC[C@H]([C@@H]1CC[C@H](O1)CCCCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O

InChI 1/C35H64O7/c1-3-4-13-20-31(37)32(38)21-16-11-12-17-22-33(39)34-24-23-30(42-34)19-15-10-8-6-5-7-9-14-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3

InChI_3D 1S/C35H64O7/c1-3-4-13-20-31(37)32(38)21-16-11-12-17-22-33(39)34-24-23-30(42-34)19-15-10-8-6-5-7-9-14-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31-,32+,33+,34-/m0/s1

AuxInfo 1/0/N:10,9,13,15,19,18,20,17,22,16,23,21,25,26,14,27,24,29,12,30,31,28,4,5,1,11,6,2,33,7,34,35,32,8,3,40,41,42,39,36,37,38/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s1;s4;s5;s6;;s2;s7;s10;s12;s13;s14;s16;s17;s18;s19;;s20;s21;s21;s15;s22;s23;s24;s26;s25;s27;s8s28;s11s29;s30;s31s34;d3;s3s6;s7s8;s32;s33;s34;s35;s1;s4;s4;s5;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;s33;s34;s35;s39;s40;s41;s42;/rC:;-1.0015,0,0;-1.308,.9518,0;-9.8448,-11.7785,0;-9.44,-12.6945,0;.3118,.9518,0;-9.0981,-11.1134,0;-8.4433,-12.5949,0;1.1884,2.4664,0;6.2199,-14.1924,0;-1.5903,-.8082,0;-8.0677,-9.6989,0;5.2258,-14.0841,0;-7.4788,-8.8907,0;4.2317,-13.9758,0;-6.89,-8.0825,0;-6.3011,-7.2742,0;-5.7123,-6.466,0;-5.1234,-5.6577,0;-4.5346,-4.8495,0;-3.7213,-13.1094,0;-3.9457,-4.0412,0;-2.7272,-13.2177,0;-4.7154,-13.0011,0;3.2375,-13.8675,0;-3.3569,-3.233,0;-1.7331,-13.326,0;-5.7095,-12.8928,0;-2.768,-2.4247,0;2.2434,-13.7592,0;-.7389,-13.4343,0;-6.7036,-12.7845,0;-2.1792,-1.6165,0;1.2493,-13.6509,0;.2552,-13.5426,0;-2.2592,1.2604,0;-.5007,1.5426,0;-8.2314,-11.6129,0;-6.8119,-13.7786,0;-1.3709,-2.2053,0;1.141,-14.645,0;.1469,-14.5367,0;.2934,-.4049,0;-10.2787,-12.0269,0;-10.1369,-11.3726,0;-9.3381,-13.184,0;-9.916,-12.8473,0;.7682,.7476,0;-9.4686,-10.7776,0;-8.4456,-13.0949,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;6.274,-13.6954,0;6.1657,-14.6895,0;6.7169,-14.2466,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-8.4718,-9.4045,0;-7.6635,-9.9934,0;5.1716,-14.5812,0;5.2799,-13.5871,0;-7.8829,-8.5963,0;-7.0747,-9.1851,0;4.1775,-14.4729,0;4.2858,-13.4788,0;-7.2941,-7.788,0;-6.4858,-8.3769,0;-6.7052,-6.9798,0;-5.897,-7.5686,0;-6.1164,-6.1715,0;-5.3081,-6.7604,0;-5.5275,-5.3633,0;-4.7193,-5.9521,0;-4.9387,-4.555,0;-4.1305,-5.1439,0;-3.6671,-12.6123,0;-3.7754,-13.6064,0;-4.3499,-3.7468,0;-3.5416,-4.3356,0;-2.7813,-13.7147,0;-2.673,-12.7206,0;-4.6613,-12.504,0;-4.7696,-13.4981,0;3.1834,-14.3646,0;3.2917,-13.3705,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-1.7872,-13.8231,0;-1.6789,-12.8289,0;-5.6554,-12.3957,0;-5.7637,-13.3898,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;2.1893,-14.2563,0;2.2976,-13.2622,0;-.7931,-13.9314,0;-.6848,-12.9372,0;-6.6495,-12.2874,0;-2.5833,-1.3221,0;1.3035,-13.1539,0;.3093,-13.0455,0;-7.2695,-13.9802,0;-.9139,-2.0026,0;1.5444,-14.9405,0;-.3107,-14.7384,0;

Duplicates ChEBI193407_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193407_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193407_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193407_s0.sdf

Formula	C₃₅H₆₄O₇
MW	596.89
InChIKey	HHCQNIINSIODRY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	107
Rotat_Bonds	30
Unbranched_Chain	10
Chiral_Centers	7
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	8.45
logP	7.0613
PSA	116.45
MR	172.674
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-406.34264
PM7_Total_Energy_ev	-7232.84325
PM7_Electronic_Energy_ev	-81450.20876
PM7_Dipole_Debye	4.16151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.728
PM7_LUMO_Energy_ev	-0.057
PM7_COSMO_Area_square_ang	681.56
PM7_COSMO_Volue_cubic_ang	839.07
PM7_Electron_Affinity_ev	0.057
PM7_Ionization_Energy_ev	9.728
PM7_Energy_Gap_ev	9.671
PM7_Global_Hardness_ev	4.8355
PM7_Global_Softness_ev	0.20680384655154585
PM7_Chemical_Potential_ev	-4.8925
PM7_Electronigativity_ev	4.8925
PM7_Back_Donation_Energy_ev	-1.208875
PM7_Electrophilicity_ev	2.475085952848723
OPENEYE_Name	(2~{S})-4-[(2~{R})-2-hydroxy-12-[(2~{R},5~{S})-5-[(1~{R},8~{R},9~{S})-1,8,9-trihydroxytetradecyl]tetrahydrofuran-2-yl]dodecyl]-2-methyl-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1C)CC(CCCCCCCCCCC2CCC(O2)C(CCCCCCC(C(CCCCC)O)O)O)O
Canonical_SMILES	CCCCC[C@@H]([C@@H](CCCCCC[C@H]([C@@H]1CC[C@H](O1)CCCCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O
InChI	1/C35H64O7/c1-3-4-13-20-31(37)32(38)21-16-11-12-17-22-33(39)34-24-23-30(42-34)19-15-10-8-6-5-7-9-14-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3
InChI_3D	1S/C35H64O7/c1-3-4-13-20-31(37)32(38)21-16-11-12-17-22-33(39)34-24-23-30(42-34)19-15-10-8-6-5-7-9-14-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31-,32+,33+,34-/m0/s1
AuxInfo	1/0/N:10,9,13,15,19,18,20,17,22,16,23,21,25,26,14,27,24,29,12,30,31,28,4,5,1,11,6,2,33,7,34,35,32,8,3,40,41,42,39,36,37,38/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s1;s4;s5;s6;;s2;s7;s10;s12;s13;s14;s16;s17;s18;s19;;s20;s21;s21;s15;s22;s23;s24;s26;s25;s27;s8s28;s11s29;s30;s31s34;d3;s3s6;s7s8;s32;s33;s34;s35;s1;s4;s4;s5;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;s33;s34;s35;s39;s40;s41;s42;/rC:;-1.0015,0,0;-1.308,.9518,0;-9.8448,-11.7785,0;-9.44,-12.6945,0;.3118,.9518,0;-9.0981,-11.1134,0;-8.4433,-12.5949,0;1.1884,2.4664,0;6.2199,-14.1924,0;-1.5903,-.8082,0;-8.0677,-9.6989,0;5.2258,-14.0841,0;-7.4788,-8.8907,0;4.2317,-13.9758,0;-6.89,-8.0825,0;-6.3011,-7.2742,0;-5.7123,-6.466,0;-5.1234,-5.6577,0;-4.5346,-4.8495,0;-3.7213,-13.1094,0;-3.9457,-4.0412,0;-2.7272,-13.2177,0;-4.7154,-13.0011,0;3.2375,-13.8675,0;-3.3569,-3.233,0;-1.7331,-13.326,0;-5.7095,-12.8928,0;-2.768,-2.4247,0;2.2434,-13.7592,0;-.7389,-13.4343,0;-6.7036,-12.7845,0;-2.1792,-1.6165,0;1.2493,-13.6509,0;.2552,-13.5426,0;-2.2592,1.2604,0;-.5007,1.5426,0;-8.2314,-11.6129,0;-6.8119,-13.7786,0;-1.3709,-2.2053,0;1.141,-14.645,0;.1469,-14.5367,0;.2934,-.4049,0;-10.2787,-12.0269,0;-10.1369,-11.3726,0;-9.3381,-13.184,0;-9.916,-12.8473,0;.7682,.7476,0;-9.4686,-10.7776,0;-8.4456,-13.0949,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;6.274,-13.6954,0;6.1657,-14.6895,0;6.7169,-14.2466,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-8.4718,-9.4045,0;-7.6635,-9.9934,0;5.1716,-14.5812,0;5.2799,-13.5871,0;-7.8829,-8.5963,0;-7.0747,-9.1851,0;4.1775,-14.4729,0;4.2858,-13.4788,0;-7.2941,-7.788,0;-6.4858,-8.3769,0;-6.7052,-6.9798,0;-5.897,-7.5686,0;-6.1164,-6.1715,0;-5.3081,-6.7604,0;-5.5275,-5.3633,0;-4.7193,-5.9521,0;-4.9387,-4.555,0;-4.1305,-5.1439,0;-3.6671,-12.6123,0;-3.7754,-13.6064,0;-4.3499,-3.7468,0;-3.5416,-4.3356,0;-2.7813,-13.7147,0;-2.673,-12.7206,0;-4.6613,-12.504,0;-4.7696,-13.4981,0;3.1834,-14.3646,0;3.2917,-13.3705,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-1.7872,-13.8231,0;-1.6789,-12.8289,0;-5.6554,-12.3957,0;-5.7637,-13.3898,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;2.1893,-14.2563,0;2.2976,-13.2622,0;-.7931,-13.9314,0;-.6848,-12.9372,0;-6.6495,-12.2874,0;-2.5833,-1.3221,0;1.3035,-13.1539,0;.3093,-13.0455,0;-7.2695,-13.9802,0;-.9139,-2.0026,0;1.5444,-14.9405,0;-.3107,-14.7384,0;
Duplicates	ChEBI193407_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193407_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193407_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193407_s0.sdf