CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2874 (876)

Formula C₃₇H₆₆O₇

MW 622.92

InChIKey MBABCNBNDNGODA-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 -394.19914

PM7_Total_Energy_ev -7505.03019

PM7_Electronic_Energy_ev -85971.9228

PM7_Dipole_Debye 7.1987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.208

PM7_LUMO_Energy_ev -0.612

PM7_COSMO_Area_square_ang 661.93

PM7_COSMO_Volue_cubic_ang 887.81

PM7_Electron_Affinity_ev 0.612

PM7_Ionization_Energy_ev 9.208

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -4.91

PM7_Electronigativity_ev 4.91

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 2.8045718939041415

OPENEYE_Name (2~{S})-4-[(2~{S},13~{R})-2,13-dihydroxy-13-[(2~{R},5~{R})-5-[(2~{R},5~{R})-5-[(1~{R})-1-hydroxyundecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]tridecyl]-2-methyl-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1C)CC(CCCCCCCCCCC(C2CCC(O2)C3CCC(O3)C(CCCCCCCCCC)O)O)O

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

InChI 1/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3

InChI_3D 1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30-,31+,32+,33+,34+,35+,36+/m0/s1

AuxInfo 1/0/N:14,13,16,17,18,19,20,22,21,25,23,24,28,26,27,31,29,30,34,32,33,6,7,4,5,1,15,8,2,37,35,36,11,12,9,10,3,44,42,43,38,39,40,41/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4;s5;s1;s4;s5s9;s6;s7;s8;;s2;s14;s16;s17;s18;s19;;s21;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s11s32;s12s33;s15s34;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;-12.2166,-9.1754,0;-11.0928,-12.7306,0;-13.2126,-9.0704,0;-10.0968,-12.8355,0;.3118,.9518,0;-12.0115,-10.154,0;-11.2979,-11.7519,0;-13.6224,-9.9843,0;-9.687,-11.9216,0;1.1884,2.4664,0;-20.5414,-19.4812,0;-1.5903,-.8082,0;-19.9525,-18.673,0;-19.3637,-17.8647,0;-18.7748,-17.0565,0;-18.186,-16.2482,0;-17.5971,-15.44,0;-5.7123,-6.466,0;-5.1234,-5.6577,0;-17.0083,-14.6317,0;-6.3011,-7.2742,0;-4.5346,-4.8495,0;-16.4194,-13.8235,0;-6.89,-8.0825,0;-3.9457,-4.0412,0;-15.8306,-13.0152,0;-7.4788,-8.8907,0;-3.3569,-3.233,0;-15.2417,-12.207,0;-8.0677,-9.6989,0;-2.768,-2.4247,0;-14.6529,-11.3987,0;-8.6565,-10.5072,0;-2.1792,-1.6165,0;-2.2592,1.2604,0;-.5007,1.5426,0;-12.8763,-10.657,0;-10.4331,-11.2489,0;-15.4611,-10.8099,0;-7.8483,-11.096,0;-1.3709,-2.2053,0;.2934,-.4049,0;-12.2161,-8.6754,0;-11.7193,-9.1241,0;-11.0933,-13.2306,0;-11.5901,-12.7818,0;-13.6878,-8.915,0;-13.1081,-8.5815,0;-9.6215,-12.9909,0;-10.2013,-13.3245,0;.7682,.7476,0;-11.5359,-9.9999,0;-11.7735,-11.906,0;-14.0549,-9.7335,0;-9.2545,-12.1725,0;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;-20.3566,-18.3785,0;-19.5484,-18.9674,0;-19.7678,-17.5703,0;-18.9595,-18.1591,0;-19.1789,-16.762,0;-18.3707,-17.3509,0;-18.5901,-15.9538,0;-17.7819,-16.5426,0;-18.0013,-15.1455,0;-17.193,-15.7344,0;-5.3081,-6.7604,0;-6.1164,-6.1715,0;-5.5275,-5.3633,0;-4.7193,-5.9521,0;-17.4124,-14.3373,0;-16.6042,-14.9262,0;-5.897,-7.5686,0;-6.7052,-6.9798,0;-4.9387,-4.555,0;-4.1305,-5.1439,0;-16.8236,-13.5291,0;-16.0153,-14.1179,0;-6.4858,-8.3769,0;-7.2941,-7.788,0;-4.3499,-3.7468,0;-3.5416,-4.3356,0;-16.2347,-12.7208,0;-15.4265,-13.3097,0;-7.0747,-9.1851,0;-7.8829,-8.5963,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-15.6459,-11.9126,0;-14.8376,-12.5014,0;-7.6635,-9.9934,0;-8.4718,-9.4045,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-14.2488,-11.6932,0;-9.0606,-10.2128,0;-2.5833,-1.3221,0;-15.4082,-10.3127,0;-7.9012,-11.5932,0;-.9139,-2.0026,0;

Duplicates ChEBI2874;ChEBI66270;ChEBI68972

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2874.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2874.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2874.sdf

Formula	C₃₇H₆₆O₇
MW	622.92
InChIKey	MBABCNBNDNGODA-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	-394.19914
PM7_Total_Energy_ev	-7505.03019
PM7_Electronic_Energy_ev	-85971.9228
PM7_Dipole_Debye	7.1987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.208
PM7_LUMO_Energy_ev	-0.612
PM7_COSMO_Area_square_ang	661.93
PM7_COSMO_Volue_cubic_ang	887.81
PM7_Electron_Affinity_ev	0.612
PM7_Ionization_Energy_ev	9.208
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-4.91
PM7_Electronigativity_ev	4.91
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	2.8045718939041415
OPENEYE_Name	(2~{S})-4-[(2~{S},13~{R})-2,13-dihydroxy-13-[(2~{R},5~{R})-5-[(2~{R},5~{R})-5-[(1~{R})-1-hydroxyundecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]tridecyl]-2-methyl-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1C)CC(CCCCCCCCCCC(C2CCC(O2)C3CCC(O3)C(CCCCCCCCCC)O)O)O
Canonical_SMILES	CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@@H](CC1=C[C@@H](OC1=O)C)O)O)O
InChI	1/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3
InChI_3D	1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30-,31+,32+,33+,34+,35+,36+/m0/s1
AuxInfo	1/0/N:14,13,16,17,18,19,20,22,21,25,23,24,28,26,27,31,29,30,34,32,33,6,7,4,5,1,15,8,2,37,35,36,11,12,9,10,3,44,42,43,38,39,40,41/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4;s5;s1;s4;s5s9;s6;s7;s8;;s2;s14;s16;s17;s18;s19;;s21;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s11s32;s12s33;s15s34;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;-12.2166,-9.1754,0;-11.0928,-12.7306,0;-13.2126,-9.0704,0;-10.0968,-12.8355,0;.3118,.9518,0;-12.0115,-10.154,0;-11.2979,-11.7519,0;-13.6224,-9.9843,0;-9.687,-11.9216,0;1.1884,2.4664,0;-20.5414,-19.4812,0;-1.5903,-.8082,0;-19.9525,-18.673,0;-19.3637,-17.8647,0;-18.7748,-17.0565,0;-18.186,-16.2482,0;-17.5971,-15.44,0;-5.7123,-6.466,0;-5.1234,-5.6577,0;-17.0083,-14.6317,0;-6.3011,-7.2742,0;-4.5346,-4.8495,0;-16.4194,-13.8235,0;-6.89,-8.0825,0;-3.9457,-4.0412,0;-15.8306,-13.0152,0;-7.4788,-8.8907,0;-3.3569,-3.233,0;-15.2417,-12.207,0;-8.0677,-9.6989,0;-2.768,-2.4247,0;-14.6529,-11.3987,0;-8.6565,-10.5072,0;-2.1792,-1.6165,0;-2.2592,1.2604,0;-.5007,1.5426,0;-12.8763,-10.657,0;-10.4331,-11.2489,0;-15.4611,-10.8099,0;-7.8483,-11.096,0;-1.3709,-2.2053,0;.2934,-.4049,0;-12.2161,-8.6754,0;-11.7193,-9.1241,0;-11.0933,-13.2306,0;-11.5901,-12.7818,0;-13.6878,-8.915,0;-13.1081,-8.5815,0;-9.6215,-12.9909,0;-10.2013,-13.3245,0;.7682,.7476,0;-11.5359,-9.9999,0;-11.7735,-11.906,0;-14.0549,-9.7335,0;-9.2545,-12.1725,0;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;-20.3566,-18.3785,0;-19.5484,-18.9674,0;-19.7678,-17.5703,0;-18.9595,-18.1591,0;-19.1789,-16.762,0;-18.3707,-17.3509,0;-18.5901,-15.9538,0;-17.7819,-16.5426,0;-18.0013,-15.1455,0;-17.193,-15.7344,0;-5.3081,-6.7604,0;-6.1164,-6.1715,0;-5.5275,-5.3633,0;-4.7193,-5.9521,0;-17.4124,-14.3373,0;-16.6042,-14.9262,0;-5.897,-7.5686,0;-6.7052,-6.9798,0;-4.9387,-4.555,0;-4.1305,-5.1439,0;-16.8236,-13.5291,0;-16.0153,-14.1179,0;-6.4858,-8.3769,0;-7.2941,-7.788,0;-4.3499,-3.7468,0;-3.5416,-4.3356,0;-16.2347,-12.7208,0;-15.4265,-13.3097,0;-7.0747,-9.1851,0;-7.8829,-8.5963,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-15.6459,-11.9126,0;-14.8376,-12.5014,0;-7.6635,-9.9934,0;-8.4718,-9.4045,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-14.2488,-11.6932,0;-9.0606,-10.2128,0;-2.5833,-1.3221,0;-15.4082,-10.3127,0;-7.9012,-11.5932,0;-.9139,-2.0026,0;
Duplicates	ChEBI2874;ChEBI66270;ChEBI68972
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2874.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2874.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2874.sdf