CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187417_s0 (101840)

Formula C₃₇H₆₆O₈

MW 638.92

InChIKey PIKSSLVYUFERQJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 45

Number_Rings 3

Number_Bonds 113

Rotat_Bonds 28

Unbranched_Chain 10

Chiral_Centers 9

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 8.13

logP 6.8287

PSA 125.68

MR 181.259

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -438.70992

PM7_Total_Energy_ev -7800.50748

PM7_Electronic_Energy_ev -86528.85029

PM7_Dipole_Debye 7.49638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.925

PM7_LUMO_Energy_ev -0.232

PM7_COSMO_Area_square_ang 683.83

PM7_COSMO_Volue_cubic_ang 884.97

PM7_Electron_Affinity_ev 0.232

PM7_Ionization_Energy_ev 9.925

PM7_Energy_Gap_ev 9.693

PM7_Global_Hardness_ev 4.8465

PM7_Global_Softness_ev 0.2063344681729083

PM7_Chemical_Potential_ev -5.0785

PM7_Electronigativity_ev 5.0785

PM7_Back_Donation_Energy_ev -1.211625

PM7_Electrophilicity_ev 2.6608028732074693

OPENEYE_Name (2~{R})-4-[(2~{R})-9-[(2~{R},5~{S})-5-[(1~{S},4~{R})-4-[(2~{S},5~{R},6~{S})-6-decyl-5-hydroxy-tetrahydropyran-2-yl]-1,4-dihydroxy-butyl]tetrahydrofuran-2-yl]-2-hydroxy-nonyl]-2-methyl-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1C)CC(CCCCCCCC2CCC(O2)C(CCC(C3CCC(C(O3)CCCCCCCCCC)O)O)O)O

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

InChI 1/C37H66O8/c1-3-4-5-6-7-8-12-15-18-34-33(41)22-24-36(45-34)32(40)21-20-31(39)35-23-19-30(44-35)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3

InChI_3D 1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-34-33(41)22-24-36(45-34)32(40)21-20-31(39)35-23-19-30(44-35)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29-,30-,31+,32-,33-,34+,35+,36+/m1/s1

AuxInfo 1/0/N:15,14,19,22,25,28,29,27,26,30,23,24,31,20,21,34,17,18,6,33,32,4,7,5,1,16,8,2,37,10,36,35,9,13,12,11,3,45,44,43,42,38,39,40,41/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;;s6;s1;s4;s6;s5;s7;s9;s8;;s2;s10;s13;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s27s28;s26;s30;;s32;s31;s11s32;s12s33;s16s34;d3;s3s8;s10s12;s11s13;s9;s35;s36;s37;s1;s4;s4;s5;s5;s6;s6;s7;s7;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;s45;/rC:-4.5041,12.6773,0;-3.9414,11.8487,0;-2.9818,12.1299,0;;-.8675,.4975,0;-8.1027,.8826,0;-7.4566,.1173,0;-3.8918,13.4699,0;.8675,.4975,0;-7.5731,1.7308,0;-.8675,1.5027,0;-6.5282,.4931,0;.8675,1.5027,0;-3.1313,15.046,0;4.5839,11.5899,0;-4.2793,10.9075,0;-6.9819,3.3779,0;1.4725,3.1448,0;4.2382,10.6515,0;-6.6441,4.3191,0;1.8182,4.0831,0;3.8925,9.7132,0;-6.3062,5.2603,0;2.1639,5.0215,0;3.5468,8.7748,0;-5.9684,6.2015,0;2.5096,5.9598,0;3.2011,7.8365,0;2.8554,6.8982,0;-5.6306,7.1427,0;-5.2928,8.0839,0;-3.5748,1.0198,0;-4.5592,.8443,0;-4.9549,9.0251,0;-2.5903,1.1954,0;-5.5437,.6687,0;-4.6171,9.9663,0;-2.1922,11.5164,0;-2.9466,13.1297,0;-6.6009,1.495,0;0,2.0104,0;2.5912,.7997,0;-2.7659,2.1799,0;-5.3681,-.3158,0;-5.5583,10.3042,0;-5.0038,12.6925,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-8.4492,.5221,0;-8.4971,1.1899,0;-7.2212,-.3238,0;-7.8705,-.1632,0;-4.3172,13.7328,0;1.0376,.0273,0;-8.023,1.9489,0;-1.0404,1.9719,0;-6.3897,.0126,0;1.3597,1.4149,0;-2.681,14.8287,0;-3.5816,15.2633,0;-2.914,15.4963,0;4.1148,11.7627,0;5.0531,11.417,0;4.7568,12.059,0;-4.7499,11.0764,0;-3.8087,10.7386,0;-6.5113,3.209,0;-7.4525,3.5468,0;1.9417,2.9719,0;1.0033,3.3177,0;4.7074,10.4787,0;3.769,10.8244,0;-6.1735,4.1502,0;-7.1147,4.488,0;2.2874,3.9103,0;1.349,4.256,0;4.3617,9.5403,0;3.4233,9.886,0;-5.8356,5.0914,0;-6.7769,5.4292,0;2.6331,4.8486,0;1.6948,5.1943,0;3.0776,8.9477,0;4.016,8.602,0;-5.4978,6.0326,0;-6.439,6.3704,0;2.9788,5.787,0;2.0405,6.1327,0;2.7319,8.0094,0;3.6702,7.6636,0;3.3245,6.7253,0;2.3862,7.071,0;-5.16,6.9738,0;-6.1012,7.3116,0;-4.8222,7.915,0;-5.7634,8.2528,0;-3.487,.5276,0;-3.6626,1.5121,0;-4.647,1.3365,0;-4.4714,.352,0;-4.4843,8.8562,0;-5.4255,9.194,0;-2.5025,.7032,0;-5.6315,1.1609,0;-4.1465,9.7974,0;2.9122,.4164,0;-2.3835,2.502,0;-5.7505,-.6379,0;-5.6473,10.7962,0;

Duplicates ChEBI187417_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187417_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187417_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187417_s0.sdf

Formula	C₃₇H₆₆O₈
MW	638.92
InChIKey	PIKSSLVYUFERQJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	45
Number_Rings	3
Number_Bonds	113
Rotat_Bonds	28
Unbranched_Chain	10
Chiral_Centers	9
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	8.13
logP	6.8287
PSA	125.68
MR	181.259
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-438.70992
PM7_Total_Energy_ev	-7800.50748
PM7_Electronic_Energy_ev	-86528.85029
PM7_Dipole_Debye	7.49638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.925
PM7_LUMO_Energy_ev	-0.232
PM7_COSMO_Area_square_ang	683.83
PM7_COSMO_Volue_cubic_ang	884.97
PM7_Electron_Affinity_ev	0.232
PM7_Ionization_Energy_ev	9.925
PM7_Energy_Gap_ev	9.693
PM7_Global_Hardness_ev	4.8465
PM7_Global_Softness_ev	0.2063344681729083
PM7_Chemical_Potential_ev	-5.0785
PM7_Electronigativity_ev	5.0785
PM7_Back_Donation_Energy_ev	-1.211625
PM7_Electrophilicity_ev	2.6608028732074693
OPENEYE_Name	(2~{R})-4-[(2~{R})-9-[(2~{R},5~{S})-5-[(1~{S},4~{R})-4-[(2~{S},5~{R},6~{S})-6-decyl-5-hydroxy-tetrahydropyran-2-yl]-1,4-dihydroxy-butyl]tetrahydrofuran-2-yl]-2-hydroxy-nonyl]-2-methyl-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1C)CC(CCCCCCCC2CCC(O2)C(CCC(C3CCC(C(O3)CCCCCCCCCC)O)O)O)O
Canonical_SMILES	CCCCCCCCCC[C@@H]1O[C@@H](CC[C@H]1O)[C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCC[C@H](CC1=C[C@H](OC1=O)C)O)O)O
InChI	1/C37H66O8/c1-3-4-5-6-7-8-12-15-18-34-33(41)22-24-36(45-34)32(40)21-20-31(39)35-23-19-30(44-35)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3
InChI_3D	1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-34-33(41)22-24-36(45-34)32(40)21-20-31(39)35-23-19-30(44-35)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29-,30-,31+,32-,33-,34+,35+,36+/m1/s1
AuxInfo	1/0/N:15,14,19,22,25,28,29,27,26,30,23,24,31,20,21,34,17,18,6,33,32,4,7,5,1,16,8,2,37,10,36,35,9,13,12,11,3,45,44,43,42,38,39,40,41/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;;s6;s1;s4;s6;s5;s7;s9;s8;;s2;s10;s13;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s27s28;s26;s30;;s32;s31;s11s32;s12s33;s16s34;d3;s3s8;s10s12;s11s13;s9;s35;s36;s37;s1;s4;s4;s5;s5;s6;s6;s7;s7;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;s45;/rC:-4.5041,12.6773,0;-3.9414,11.8487,0;-2.9818,12.1299,0;;-.8675,.4975,0;-8.1027,.8826,0;-7.4566,.1173,0;-3.8918,13.4699,0;.8675,.4975,0;-7.5731,1.7308,0;-.8675,1.5027,0;-6.5282,.4931,0;.8675,1.5027,0;-3.1313,15.046,0;4.5839,11.5899,0;-4.2793,10.9075,0;-6.9819,3.3779,0;1.4725,3.1448,0;4.2382,10.6515,0;-6.6441,4.3191,0;1.8182,4.0831,0;3.8925,9.7132,0;-6.3062,5.2603,0;2.1639,5.0215,0;3.5468,8.7748,0;-5.9684,6.2015,0;2.5096,5.9598,0;3.2011,7.8365,0;2.8554,6.8982,0;-5.6306,7.1427,0;-5.2928,8.0839,0;-3.5748,1.0198,0;-4.5592,.8443,0;-4.9549,9.0251,0;-2.5903,1.1954,0;-5.5437,.6687,0;-4.6171,9.9663,0;-2.1922,11.5164,0;-2.9466,13.1297,0;-6.6009,1.495,0;0,2.0104,0;2.5912,.7997,0;-2.7659,2.1799,0;-5.3681,-.3158,0;-5.5583,10.3042,0;-5.0038,12.6925,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-8.4492,.5221,0;-8.4971,1.1899,0;-7.2212,-.3238,0;-7.8705,-.1632,0;-4.3172,13.7328,0;1.0376,.0273,0;-8.023,1.9489,0;-1.0404,1.9719,0;-6.3897,.0126,0;1.3597,1.4149,0;-2.681,14.8287,0;-3.5816,15.2633,0;-2.914,15.4963,0;4.1148,11.7627,0;5.0531,11.417,0;4.7568,12.059,0;-4.7499,11.0764,0;-3.8087,10.7386,0;-6.5113,3.209,0;-7.4525,3.5468,0;1.9417,2.9719,0;1.0033,3.3177,0;4.7074,10.4787,0;3.769,10.8244,0;-6.1735,4.1502,0;-7.1147,4.488,0;2.2874,3.9103,0;1.349,4.256,0;4.3617,9.5403,0;3.4233,9.886,0;-5.8356,5.0914,0;-6.7769,5.4292,0;2.6331,4.8486,0;1.6948,5.1943,0;3.0776,8.9477,0;4.016,8.602,0;-5.4978,6.0326,0;-6.439,6.3704,0;2.9788,5.787,0;2.0405,6.1327,0;2.7319,8.0094,0;3.6702,7.6636,0;3.3245,6.7253,0;2.3862,7.071,0;-5.16,6.9738,0;-6.1012,7.3116,0;-4.8222,7.915,0;-5.7634,8.2528,0;-3.487,.5276,0;-3.6626,1.5121,0;-4.647,1.3365,0;-4.4714,.352,0;-4.4843,8.8562,0;-5.4255,9.194,0;-2.5025,.7032,0;-5.6315,1.1609,0;-4.1465,9.7974,0;2.9122,.4164,0;-2.3835,2.502,0;-5.7505,-.6379,0;-5.6473,10.7962,0;
Duplicates	ChEBI187417_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187417_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187417_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187417_s0.sdf