CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184407_s0 (99134)

Formula C₃₇H₆₆O₇

MW 622.92

InChIKey AQGAHXFRKSQXSN-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 27

Unbranched_Chain 12

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 -395.41955

PM7_Total_Energy_ev -7505.07912

PM7_Electronic_Energy_ev -87014.39072

PM7_Dipole_Debye 5.0492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.419

PM7_LUMO_Energy_ev -0.581

PM7_COSMO_Area_square_ang 662.62

PM7_COSMO_Volue_cubic_ang 877.73

PM7_Electron_Affinity_ev 0.581

PM7_Ionization_Energy_ev 9.419

PM7_Energy_Gap_ev 8.838

PM7_Global_Hardness_ev 4.419

PM7_Global_Softness_ev 0.22629554197782303

PM7_Chemical_Potential_ev -5

PM7_Electronigativity_ev 5

PM7_Back_Donation_Energy_ev -1.10475

PM7_Electrophilicity_ev 2.828694274722788

OPENEYE_Name (2~{R})-4-[(2~{R},10~{S})-2,10-dihydroxy-10-[(2~{R},6~{S})-6-[(2~{S},5~{S})-5-[(1~{S})-1-hydroxytridecyl]tetrahydrofuran-2-yl]tetrahydropyran-2-yl]decyl]-2-methyl-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1C)CC(CCCCCCCC(C2CCCC(O2)C3CCC(O3)C(CCCCCCCCCCCC)O)O)O

Canonical_SMILES CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@@H]1CCC[C@@H](O1)[C@H](CCCCCCC[C@H](CC1=C[C@H](OC1=O)C)O)O)O

InChI 1/C37H66O7/c1-3-4-5-6-7-8-9-10-13-16-21-32(40)34-24-25-36(44-34)35-23-18-22-33(43-35)31(39)20-17-14-11-12-15-19-30(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/c1-3-4-5-6-7-8-9-10-13-16-21-32(40)34-24-25-36(44-34)35-23-18-22-33(43-35)31(39)20-17-14-11-12-15-19-30(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+/m1/s1

AuxInfo 1/0/N:15,14,17,18,19,20,21,22,23,24,25,28,26,27,31,29,30,4,34,32,33,7,5,8,6,1,16,9,2,37,35,36,12,13,10,11,3,44,42,43,38,39,40,41/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;;s4;s6;s1;s5;s6s10;s7;s8;s9;;s2;s15;s17;s18;s19;s20;s21;s22;s23;;s24;s25;s25;s26;s27;s28;s30;s29;s31;s12s32;s13s33;s16s34;d3;s3s9;s10s12;s11s13;s35;s36;s37;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;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:4.374,13.3614,0;4.9296,12.5282,0;5.8916,12.8013,0;;-.8675,.4975,0;-2.66,2.1929,0;.8675,.4975,0;-3.6324,2.4327,0;4.9928,14.1489,0;-.8675,1.5027,0;-2.5903,1.1954,0;.8675,1.5027,0;-4.163,1.5833,0;5.7665,15.7186,0;-13.6997,-8.322,0;4.5839,11.5899,0;-13.0061,-7.6016,0;-12.3125,-6.8812,0;-11.6189,-6.1609,0;-10.9254,-5.4405,0;-10.2318,-4.7201,0;-9.5382,-3.9997,0;-8.8446,-3.2793,0;-8.1511,-2.5589,0;2.8554,6.8982,0;-7.4575,-1.8386,0;2.5096,5.9598,0;3.2011,7.8365,0;-6.7639,-1.1182,0;2.1639,5.0215,0;3.5468,8.7748,0;1.8182,4.0831,0;-6.0703,-.3978,0;3.8925,9.7132,0;1.4725,3.1448,0;-5.3768,.3226,0;4.2382,10.6515,0;6.6761,12.1812,0;5.9352,13.8007,0;0,2.0104,0;-3.5156,.8151,0;2.4108,2.7991,0;-6.0971,1.0162,0;5.1765,10.3058,0;3.8743,13.3809,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-2.5913,2.6882,0;-2.1603,2.1759,0;1.36,.5838,0;1.0376,.0273,0;-4.082,2.6515,0;-3.4622,2.9029,0;4.5697,14.4153,0;-1.0404,1.9719,0;-2.4506,.7153,0;1.3597,1.4149,0;-4.5573,1.8908,0;6.215,15.4975,0;5.3181,15.9396,0;5.9876,16.167,0;-13.3395,-8.6688,0;-14.0599,-7.9752,0;-14.0465,-8.6822,0;5.0531,11.417,0;4.1148,11.7627,0;-13.3663,-7.2548,0;-12.6459,-7.9484,0;-12.6727,-6.5345,0;-11.9523,-7.228,0;-11.9791,-5.8141,0;-11.2587,-6.5077,0;-11.2856,-5.0937,0;-10.5652,-5.7873,0;-10.592,-4.3733,0;-9.8716,-5.0669,0;-9.8984,-3.6529,0;-9.178,-4.3465,0;-9.2048,-2.9325,0;-8.4844,-3.6261,0;-8.5113,-2.2122,0;-7.7909,-2.9057,0;2.3862,7.071,0;3.3245,6.7253,0;-7.8177,-1.4918,0;-7.0973,-2.1854,0;2.9788,5.787,0;2.0405,6.1327,0;2.7319,8.0094,0;3.6702,7.6636,0;-7.1241,-.7714,0;-6.4037,-1.465,0;2.6331,4.8486,0;1.6948,5.1943,0;3.0776,8.9477,0;4.016,8.602,0;2.2874,3.9103,0;1.349,4.256,0;-6.4305,-.051,0;-5.7101,-.7446,0;3.4233,9.886,0;4.3617,9.5403,0;1.0033,3.3177,0;-5.0166,-.0242,0;3.769,10.8244,0;2.4957,2.3063,0;-5.9769,1.5015,0;5.5608,10.6257,0;

Duplicates ChEBI184407_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184407_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184407_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184407_s0.sdf

Formula	C₃₇H₆₆O₇
MW	622.92
InChIKey	AQGAHXFRKSQXSN-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	27
Unbranched_Chain	12
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	-395.41955
PM7_Total_Energy_ev	-7505.07912
PM7_Electronic_Energy_ev	-87014.39072
PM7_Dipole_Debye	5.0492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.419
PM7_LUMO_Energy_ev	-0.581
PM7_COSMO_Area_square_ang	662.62
PM7_COSMO_Volue_cubic_ang	877.73
PM7_Electron_Affinity_ev	0.581
PM7_Ionization_Energy_ev	9.419
PM7_Energy_Gap_ev	8.838
PM7_Global_Hardness_ev	4.419
PM7_Global_Softness_ev	0.22629554197782303
PM7_Chemical_Potential_ev	-5
PM7_Electronigativity_ev	5
PM7_Back_Donation_Energy_ev	-1.10475
PM7_Electrophilicity_ev	2.828694274722788
OPENEYE_Name	(2~{R})-4-[(2~{R},10~{S})-2,10-dihydroxy-10-[(2~{R},6~{S})-6-[(2~{S},5~{S})-5-[(1~{S})-1-hydroxytridecyl]tetrahydrofuran-2-yl]tetrahydropyran-2-yl]decyl]-2-methyl-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1C)CC(CCCCCCCC(C2CCCC(O2)C3CCC(O3)C(CCCCCCCCCCCC)O)O)O
Canonical_SMILES	CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@@H]1CCC[C@@H](O1)[C@H](CCCCCCC[C@H](CC1=C[C@H](OC1=O)C)O)O)O
InChI	1/C37H66O7/c1-3-4-5-6-7-8-9-10-13-16-21-32(40)34-24-25-36(44-34)35-23-18-22-33(43-35)31(39)20-17-14-11-12-15-19-30(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/c1-3-4-5-6-7-8-9-10-13-16-21-32(40)34-24-25-36(44-34)35-23-18-22-33(43-35)31(39)20-17-14-11-12-15-19-30(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+/m1/s1
AuxInfo	1/0/N:15,14,17,18,19,20,21,22,23,24,25,28,26,27,31,29,30,4,34,32,33,7,5,8,6,1,16,9,2,37,35,36,12,13,10,11,3,44,42,43,38,39,40,41/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;;s4;s6;s1;s5;s6s10;s7;s8;s9;;s2;s15;s17;s18;s19;s20;s21;s22;s23;;s24;s25;s25;s26;s27;s28;s30;s29;s31;s12s32;s13s33;s16s34;d3;s3s9;s10s12;s11s13;s35;s36;s37;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;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:4.374,13.3614,0;4.9296,12.5282,0;5.8916,12.8013,0;;-.8675,.4975,0;-2.66,2.1929,0;.8675,.4975,0;-3.6324,2.4327,0;4.9928,14.1489,0;-.8675,1.5027,0;-2.5903,1.1954,0;.8675,1.5027,0;-4.163,1.5833,0;5.7665,15.7186,0;-13.6997,-8.322,0;4.5839,11.5899,0;-13.0061,-7.6016,0;-12.3125,-6.8812,0;-11.6189,-6.1609,0;-10.9254,-5.4405,0;-10.2318,-4.7201,0;-9.5382,-3.9997,0;-8.8446,-3.2793,0;-8.1511,-2.5589,0;2.8554,6.8982,0;-7.4575,-1.8386,0;2.5096,5.9598,0;3.2011,7.8365,0;-6.7639,-1.1182,0;2.1639,5.0215,0;3.5468,8.7748,0;1.8182,4.0831,0;-6.0703,-.3978,0;3.8925,9.7132,0;1.4725,3.1448,0;-5.3768,.3226,0;4.2382,10.6515,0;6.6761,12.1812,0;5.9352,13.8007,0;0,2.0104,0;-3.5156,.8151,0;2.4108,2.7991,0;-6.0971,1.0162,0;5.1765,10.3058,0;3.8743,13.3809,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-2.5913,2.6882,0;-2.1603,2.1759,0;1.36,.5838,0;1.0376,.0273,0;-4.082,2.6515,0;-3.4622,2.9029,0;4.5697,14.4153,0;-1.0404,1.9719,0;-2.4506,.7153,0;1.3597,1.4149,0;-4.5573,1.8908,0;6.215,15.4975,0;5.3181,15.9396,0;5.9876,16.167,0;-13.3395,-8.6688,0;-14.0599,-7.9752,0;-14.0465,-8.6822,0;5.0531,11.417,0;4.1148,11.7627,0;-13.3663,-7.2548,0;-12.6459,-7.9484,0;-12.6727,-6.5345,0;-11.9523,-7.228,0;-11.9791,-5.8141,0;-11.2587,-6.5077,0;-11.2856,-5.0937,0;-10.5652,-5.7873,0;-10.592,-4.3733,0;-9.8716,-5.0669,0;-9.8984,-3.6529,0;-9.178,-4.3465,0;-9.2048,-2.9325,0;-8.4844,-3.6261,0;-8.5113,-2.2122,0;-7.7909,-2.9057,0;2.3862,7.071,0;3.3245,6.7253,0;-7.8177,-1.4918,0;-7.0973,-2.1854,0;2.9788,5.787,0;2.0405,6.1327,0;2.7319,8.0094,0;3.6702,7.6636,0;-7.1241,-.7714,0;-6.4037,-1.465,0;2.6331,4.8486,0;1.6948,5.1943,0;3.0776,8.9477,0;4.016,8.602,0;2.2874,3.9103,0;1.349,4.256,0;-6.4305,-.051,0;-5.7101,-.7446,0;3.4233,9.886,0;4.3617,9.5403,0;1.0033,3.3177,0;-5.0166,-.0242,0;3.769,10.8244,0;2.4957,2.3063,0;-5.9769,1.5015,0;5.5608,10.6257,0;
Duplicates	ChEBI184407_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184407_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184407_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184407_s0.sdf