CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192173_s0 (105827)

Formula C₃₇H₆₆O₇

MW 622.92

InChIKey LGXAMXOABBUFLZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 112

Rotat_Bonds 28

Unbranched_Chain 10

Chiral_Centers 8

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 9.48

logP 7.8579

PSA 105.45

MR 180.097

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -394.56546

PM7_Total_Energy_ev -7505.18975

PM7_Electronic_Energy_ev -84379.3018

PM7_Dipole_Debye 3.58287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.378

PM7_LUMO_Energy_ev -0.45

PM7_COSMO_Area_square_ang 694.01

PM7_COSMO_Volue_cubic_ang 877.43

PM7_Electron_Affinity_ev 0.45

PM7_Ionization_Energy_ev 9.378

PM7_Energy_Gap_ev 8.928

PM7_Global_Hardness_ev 4.464

PM7_Global_Softness_ev 0.22401433691756273

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -1.116

PM7_Electrophilicity_ev 2.7046814516129034

OPENEYE_Name (2~{R})-2-methyl-4-[9-[(2~{S},5~{R})-5-[(2~{S},5~{S})-5-[(1~{S},4~{R},5~{S})-1,4,5-trihydroxypentadecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]nonyl]-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1C)CCCCCCCCCC2CCC(O2)C3CCC(O3)C(CCC(C(CCCCCCCCCC)O)O)O

Canonical_SMILES CCCCCCCCCC[C@@H]([C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)[C@H]1CC[C@@H](O1)CCCCCCCCCC1=C[C@H](OC1=O)C)O)O)O

InChI 1/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(38)32(39)22-23-33(40)34-25-26-36(44-34)35-24-21-30(43-35)19-16-13-10-8-9-12-15-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3

InChI_3D 1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(38)32(39)22-23-33(40)34-25-26-36(44-34)35-24-21-30(43-35)19-16-13-10-8-9-12-15-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30+,31+,32-,33+,34+,35-,36+/m1/s1

AuxInfo 1/0/N:14,13,17,20,23,26,28,27,24,25,29,21,22,30,18,19,31,15,16,33,6,34,32,4,7,5,1,8,2,11,36,37,35,12,9,10,3,43,44,42,38,39,40,41/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4;s5;s1;s4;s5s9;s6;s7;s8;;s2;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s25;s26;s28;s29;s30;;s31;s32;s12s32;s33;s34s36;d3;s3s8;s9s11;s10s12;s35;s36;s37;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;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;s36;s37;s42;s43;s44;/rC:;-1.0015,0,0;-1.308,.9518,0;-8.7374,-9.4976,0;-9.8612,-5.9424,0;-7.7414,-9.6025,0;-10.8572,-5.8374,0;.3118,.9518,0;-8.9425,-8.5189,0;-9.6561,-6.9211,0;-7.3316,-8.6886,0;-11.267,-6.7513,0;1.1884,2.4664,0;-20.5414,-19.4812,0;-1.5903,-.8082,0;-6.3011,-7.2742,0;-19.9525,-18.673,0;-2.1792,-1.6165,0;-5.7123,-6.466,0;-19.3637,-17.8647,0;-2.768,-2.4247,0;-5.1234,-5.6577,0;-18.7748,-17.0565,0;-3.3569,-3.233,0;-4.5346,-4.8495,0;-18.186,-16.2482,0;-3.9457,-4.0412,0;-17.5971,-15.44,0;-17.0083,-14.6317,0;-16.4194,-13.8235,0;-15.8306,-13.0152,0;-12.8864,-8.974,0;-15.2417,-12.207,0;-13.4752,-9.7823,0;-12.2975,-8.1658,0;-14.6529,-11.3987,0;-14.0641,-10.5905,0;-2.2592,1.2604,0;-.5007,1.5426,0;-8.0777,-8.016,0;-10.5209,-7.424,0;-13.1058,-7.5769,0;-15.4611,-10.8099,0;-13.2558,-11.1793,0;.2934,-.4049,0;-8.738,-9.9976,0;-9.2348,-9.5489,0;-9.8607,-5.4424,0;-9.3639,-5.8911,0;-7.2662,-9.7579,0;-7.8459,-10.0915,0;-11.3325,-5.6821,0;-10.7528,-5.3485,0;.7682,.7476,0;-9.4181,-8.673,0;-9.1805,-6.7669,0;-6.8991,-8.9395,0;-11.6995,-6.5005,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-20.1372,-19.7756,0;-20.9455,-19.1868,0;-20.8358,-19.8853,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-6.7052,-6.9798,0;-5.897,-7.5686,0;-20.3566,-18.3785,0;-19.5484,-18.9674,0;-1.7751,-1.9109,0;-2.5833,-1.3221,0;-6.1164,-6.1715,0;-5.3081,-6.7604,0;-19.7678,-17.5703,0;-18.9595,-18.1591,0;-2.3639,-2.7192,0;-3.1722,-2.1303,0;-5.5275,-5.3633,0;-4.7193,-5.9521,0;-19.1789,-16.762,0;-18.3707,-17.3509,0;-2.9528,-3.5274,0;-3.761,-2.9386,0;-4.9387,-4.555,0;-4.1305,-5.1439,0;-18.5901,-15.9538,0;-17.7819,-16.5426,0;-3.5416,-4.3356,0;-4.3499,-3.7468,0;-18.0013,-15.1455,0;-17.193,-15.7344,0;-17.4124,-14.3373,0;-16.6042,-14.9262,0;-16.8236,-13.5291,0;-16.0153,-14.1179,0;-16.2347,-12.7208,0;-15.4265,-13.3097,0;-13.2905,-8.6796,0;-12.4822,-9.2684,0;-15.6459,-11.9126,0;-14.8376,-12.5014,0;-13.0711,-10.0767,0;-13.8793,-9.4878,0;-11.8934,-8.4602,0;-14.2488,-11.6932,0;-14.4682,-10.2961,0;-13.0528,-7.0797,0;-15.9182,-11.0127,0;-12.7988,-10.9766,0;

Duplicates ChEBI192173_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192173_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192173_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192173_s0.sdf

Formula	C₃₇H₆₆O₇
MW	622.92
InChIKey	LGXAMXOABBUFLZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	112
Rotat_Bonds	28
Unbranched_Chain	10
Chiral_Centers	8
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	9.48
logP	7.8579
PSA	105.45
MR	180.097
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-394.56546
PM7_Total_Energy_ev	-7505.18975
PM7_Electronic_Energy_ev	-84379.3018
PM7_Dipole_Debye	3.58287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.378
PM7_LUMO_Energy_ev	-0.45
PM7_COSMO_Area_square_ang	694.01
PM7_COSMO_Volue_cubic_ang	877.43
PM7_Electron_Affinity_ev	0.45
PM7_Ionization_Energy_ev	9.378
PM7_Energy_Gap_ev	8.928
PM7_Global_Hardness_ev	4.464
PM7_Global_Softness_ev	0.22401433691756273
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-1.116
PM7_Electrophilicity_ev	2.7046814516129034
OPENEYE_Name	(2~{R})-2-methyl-4-[9-[(2~{S},5~{R})-5-[(2~{S},5~{S})-5-[(1~{S},4~{R},5~{S})-1,4,5-trihydroxypentadecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]nonyl]-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1C)CCCCCCCCCC2CCC(O2)C3CCC(O3)C(CCC(C(CCCCCCCCCC)O)O)O
Canonical_SMILES	CCCCCCCCCC[C@@H]([C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)[C@H]1CC[C@@H](O1)CCCCCCCCCC1=C[C@H](OC1=O)C)O)O)O
InChI	1/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(38)32(39)22-23-33(40)34-25-26-36(44-34)35-24-21-30(43-35)19-16-13-10-8-9-12-15-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3
InChI_3D	1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(38)32(39)22-23-33(40)34-25-26-36(44-34)35-24-21-30(43-35)19-16-13-10-8-9-12-15-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30+,31+,32-,33+,34+,35-,36+/m1/s1
AuxInfo	1/0/N:14,13,17,20,23,26,28,27,24,25,29,21,22,30,18,19,31,15,16,33,6,34,32,4,7,5,1,8,2,11,36,37,35,12,9,10,3,43,44,42,38,39,40,41/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4;s5;s1;s4;s5s9;s6;s7;s8;;s2;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s25;s26;s28;s29;s30;;s31;s32;s12s32;s33;s34s36;d3;s3s8;s9s11;s10s12;s35;s36;s37;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;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;s36;s37;s42;s43;s44;/rC:;-1.0015,0,0;-1.308,.9518,0;-8.7374,-9.4976,0;-9.8612,-5.9424,0;-7.7414,-9.6025,0;-10.8572,-5.8374,0;.3118,.9518,0;-8.9425,-8.5189,0;-9.6561,-6.9211,0;-7.3316,-8.6886,0;-11.267,-6.7513,0;1.1884,2.4664,0;-20.5414,-19.4812,0;-1.5903,-.8082,0;-6.3011,-7.2742,0;-19.9525,-18.673,0;-2.1792,-1.6165,0;-5.7123,-6.466,0;-19.3637,-17.8647,0;-2.768,-2.4247,0;-5.1234,-5.6577,0;-18.7748,-17.0565,0;-3.3569,-3.233,0;-4.5346,-4.8495,0;-18.186,-16.2482,0;-3.9457,-4.0412,0;-17.5971,-15.44,0;-17.0083,-14.6317,0;-16.4194,-13.8235,0;-15.8306,-13.0152,0;-12.8864,-8.974,0;-15.2417,-12.207,0;-13.4752,-9.7823,0;-12.2975,-8.1658,0;-14.6529,-11.3987,0;-14.0641,-10.5905,0;-2.2592,1.2604,0;-.5007,1.5426,0;-8.0777,-8.016,0;-10.5209,-7.424,0;-13.1058,-7.5769,0;-15.4611,-10.8099,0;-13.2558,-11.1793,0;.2934,-.4049,0;-8.738,-9.9976,0;-9.2348,-9.5489,0;-9.8607,-5.4424,0;-9.3639,-5.8911,0;-7.2662,-9.7579,0;-7.8459,-10.0915,0;-11.3325,-5.6821,0;-10.7528,-5.3485,0;.7682,.7476,0;-9.4181,-8.673,0;-9.1805,-6.7669,0;-6.8991,-8.9395,0;-11.6995,-6.5005,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-20.1372,-19.7756,0;-20.9455,-19.1868,0;-20.8358,-19.8853,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-6.7052,-6.9798,0;-5.897,-7.5686,0;-20.3566,-18.3785,0;-19.5484,-18.9674,0;-1.7751,-1.9109,0;-2.5833,-1.3221,0;-6.1164,-6.1715,0;-5.3081,-6.7604,0;-19.7678,-17.5703,0;-18.9595,-18.1591,0;-2.3639,-2.7192,0;-3.1722,-2.1303,0;-5.5275,-5.3633,0;-4.7193,-5.9521,0;-19.1789,-16.762,0;-18.3707,-17.3509,0;-2.9528,-3.5274,0;-3.761,-2.9386,0;-4.9387,-4.555,0;-4.1305,-5.1439,0;-18.5901,-15.9538,0;-17.7819,-16.5426,0;-3.5416,-4.3356,0;-4.3499,-3.7468,0;-18.0013,-15.1455,0;-17.193,-15.7344,0;-17.4124,-14.3373,0;-16.6042,-14.9262,0;-16.8236,-13.5291,0;-16.0153,-14.1179,0;-16.2347,-12.7208,0;-15.4265,-13.3097,0;-13.2905,-8.6796,0;-12.4822,-9.2684,0;-15.6459,-11.9126,0;-14.8376,-12.5014,0;-13.0711,-10.0767,0;-13.8793,-9.4878,0;-11.8934,-8.4602,0;-14.2488,-11.6932,0;-14.4682,-10.2961,0;-13.0528,-7.0797,0;-15.9182,-11.0127,0;-12.7988,-10.9766,0;
Duplicates	ChEBI192173_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192173_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192173_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192173_s0.sdf