CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1442 (339)

Formula C₃₅H₄₄O₁₆

MW 720.72

InChIKey PRHIFRRGZHSCGI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 51

Number_Rings 8

Number_Bonds 102

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 16

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -0.89

logP -0.2031

PSA 212.04

MR 165.921

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -616.61971

PM7_Total_Energy_ev -9616.16905

PM7_Electronic_Energy_ev -124219.23226

PM7_Dipole_Debye 4.326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.573

PM7_LUMO_Energy_ev -0.105

PM7_COSMO_Area_square_ang 525.22

PM7_COSMO_Volue_cubic_ang 798.92

PM7_Electron_Affinity_ev 0.105

PM7_Ionization_Energy_ev 9.573

PM7_Energy_Gap_ev 9.468

PM7_Global_Hardness_ev 4.734

PM7_Global_Softness_ev 0.21123785382340515

PM7_Chemical_Potential_ev -4.839

PM7_Electronigativity_ev 4.839

PM7_Back_Donation_Energy_ev -1.1835

PM7_Electrophilicity_ev 2.4731644486692015

OPENEYE_Name dimethyl (1~{S},4~{S},5~{R},6~{S},7~{R},8~{S},10~{S},14~{S},15~{S},16~{R},18~{S},19~{R},22~{S},23~{R},25~{S},26~{R})-23-acetoxy-4,7,14-trihydroxy-6,16-dimethyl-25-[(~{E})-2-methylbut-2-enoyl]oxy-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1^{8,15}.0^{1,5}.0^{6,18}.0^{7,16}.0^{10,14}.0^{22,26}]heptacos-12-ene-4,22-dicarboxylate

SMILES C1=COC2C1(C3CC(O2)C4(C3(OC5C4(C6C(OCC67C8C5OCC8(C(CC7OC(=O)C(=CC)C)OC(=O)C)C(=O)OC)(C(=O)OC)O)C)C)O)O

Canonical_SMILES C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]41CO[C@]([C@H]4[C@@]1(C)[C@@H]([C@@H]3OC2)O[C@]2([C@]1(O)[C@H]1O[C@H]3[C@]([C@@H]2C1)(O)C=CO3)C)(O)C(=O)OC)C(=O)OC)C

InChI 1/C35H44O16/c1-8-15(2)24(37)49-18-12-19(48-16(3)36)32(26(38)43-6)13-46-21-22(32)31(18)14-47-34(41,27(39)44-7)25(31)29(4)23(21)51-30(5)17-11-20(35(29,30)42)50-28-33(17,40)9-10-45-28/h8-10,17-23,25,28,40-42H,11-14H2,1-7H3

InChI_3D 1S/C35H44O16/c1-8-15(2)24(37)49-18-12-19(48-16(3)36)32(26(38)43-6)13-46-21-22(32)31(18)14-47-34(41,27(39)44-7)25(31)29(4)23(21)51-30(5)17-11-20(35(29,30)42)50-28-33(17,40)9-10-45-28/h8-10,17-23,25,28,40-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30-,31+,32+,33+,34+,35+/m1/s1

AuxInfo 1/0/N:29,30,31,32,33,34,35,3,1,2,9,10,11,12,4,8,13,20,19,16,17,14,18,5,15,6,7,21,26,28,25,23,22,24,27,39,36,37,38,45,46,47,49,50,40,41,42,51,48,43,44/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;;;;;;;s9;;;s9;s14;s17;s10;s10;;s1s13s21;s6s11s14s19;s7s15;s12s14s15s20;s15s18;s16s26;s13s27;s3;s4;s8;s26;s28;;;d5;d6;d7;d8;s2s21;s11s17;s12s24;s16s21;s18s28;s22;s24;s27;s5s20;s6s34;s7s35;s8s19;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s45;s46;s47;/rC:;-.309,-.9511,0;7.9099,10.7123,0;7.3799,9.8643,0;6.3805,9.8992,0;5.4931,5.4633,0;6.0186,2.345,0;3.0853,8.1471,0;2.6473,.5352,0;5.4372,7.6987,0;4.1407,5.8768,0;4.1967,3.6414,0;1.6691,.7431,0;2.8443,4.0549,0;4.2527,1.4061,0;2.9563,-.4158,0;2.3748,4.9379,0;1.9054,5.8208,0;4.5542,7.2292,0;6.3201,8.1682,0;1.309,-.9511,0;1,0,0;5.0237,6.3463,0;5.1357,1.8755,0;3.7273,4.5244,0;3.3698,.9366,0;3.8392,.0536,0;.9664,7.5867,0;8.9092,10.6774,0;7.8494,8.9813,0;2.6159,9.03,0;2.5482,2.4818,0;.0835,7.1172,0;6.962,4.5455,0;7.7496,2.2846,0;5.9111,10.7821,0;4.9632,4.6153,0;6.0535,3.3444,0;2.5554,7.299,0;.5,-1.5388,0;3.2578,5.4073,0;4.6662,2.7585,0;2.2872,-1.159,0;1.4359,6.7038,0;.2882,1.5987,0;5.6051,.9926,0;4.3087,-.8293,0;5.8506,9.0511,0;6.4925,5.4284,0;6.8667,1.8151,0;4.0847,8.1122,0;-.2939,.4045,0;-.7845,-1.1056,0;7.6751,11.1538,0;2.6647,1.0349,0;3.1424,.6048,0;5.2024,8.1402,0;5.6719,7.2572,0;3.906,6.3183,0;4.3755,5.4353,0;4.6382,3.8762,0;3.7552,3.4067,0;1.8564,1.2067,0;2.4028,3.8202,0;4.4875,.9646,0;3.2641,-.8098,0;1.9334,4.7031,0;2.3468,6.0555,0;4.1127,6.9945,0;6.5548,7.7267,0;1.413,-1.4401,0;8.8918,10.1777,0;8.9267,11.1771,0;9.4089,10.66,0;7.4079,8.7466,0;8.2909,9.216,0;8.0841,8.5398,0;2.1744,8.7953,0;2.3811,9.4715,0;3.0573,9.2647,0;2.9897,2.7165,0;2.3135,2.9232,0;2.1067,2.247,0;.3182,6.6758,0;-.1513,7.5587,0;-.358,6.8825,0;7.4035,4.7802,0;6.5205,4.3107,0;7.1967,4.104,0;7.9843,1.8431,0;8.1911,2.5193,0;7.5149,2.726,0;.5821,2.0032,0;6.1048,.9751,0;4.8084,-.8467,0;

Duplicates ChEBI1442

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1442.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1442.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1442.sdf

Formula	C₃₅H₄₄O₁₆
MW	720.72
InChIKey	PRHIFRRGZHSCGI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	51
Number_Rings	8
Number_Bonds	102
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	16
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-0.89
logP	-0.2031
PSA	212.04
MR	165.921
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-616.61971
PM7_Total_Energy_ev	-9616.16905
PM7_Electronic_Energy_ev	-124219.23226
PM7_Dipole_Debye	4.326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.573
PM7_LUMO_Energy_ev	-0.105
PM7_COSMO_Area_square_ang	525.22
PM7_COSMO_Volue_cubic_ang	798.92
PM7_Electron_Affinity_ev	0.105
PM7_Ionization_Energy_ev	9.573
PM7_Energy_Gap_ev	9.468
PM7_Global_Hardness_ev	4.734
PM7_Global_Softness_ev	0.21123785382340515
PM7_Chemical_Potential_ev	-4.839
PM7_Electronigativity_ev	4.839
PM7_Back_Donation_Energy_ev	-1.1835
PM7_Electrophilicity_ev	2.4731644486692015
OPENEYE_Name	dimethyl (1~{S},4~{S},5~{R},6~{S},7~{R},8~{S},10~{S},14~{S},15~{S},16~{R},18~{S},19~{R},22~{S},23~{R},25~{S},26~{R})-23-acetoxy-4,7,14-trihydroxy-6,16-dimethyl-25-[(~{E})-2-methylbut-2-enoyl]oxy-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1^{8,15}.0^{1,5}.0^{6,18}.0^{7,16}.0^{10,14}.0^{22,26}]heptacos-12-ene-4,22-dicarboxylate
SMILES	C1=COC2C1(C3CC(O2)C4(C3(OC5C4(C6C(OCC67C8C5OCC8(C(CC7OC(=O)C(=CC)C)OC(=O)C)C(=O)OC)(C(=O)OC)O)C)C)O)O
Canonical_SMILES	C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]41CO[C@]([C@H]4[C@@]1(C)[C@@H]([C@@H]3OC2)O[C@]2([C@]1(O)[C@H]1O[C@H]3[C@]([C@@H]2C1)(O)C=CO3)C)(O)C(=O)OC)C(=O)OC)C
InChI	1/C35H44O16/c1-8-15(2)24(37)49-18-12-19(48-16(3)36)32(26(38)43-6)13-46-21-22(32)31(18)14-47-34(41,27(39)44-7)25(31)29(4)23(21)51-30(5)17-11-20(35(29,30)42)50-28-33(17,40)9-10-45-28/h8-10,17-23,25,28,40-42H,11-14H2,1-7H3
InChI_3D	1S/C35H44O16/c1-8-15(2)24(37)49-18-12-19(48-16(3)36)32(26(38)43-6)13-46-21-22(32)31(18)14-47-34(41,27(39)44-7)25(31)29(4)23(21)51-30(5)17-11-20(35(29,30)42)50-28-33(17,40)9-10-45-28/h8-10,17-23,25,28,40-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30-,31+,32+,33+,34+,35+/m1/s1
AuxInfo	1/0/N:29,30,31,32,33,34,35,3,1,2,9,10,11,12,4,8,13,20,19,16,17,14,18,5,15,6,7,21,26,28,25,23,22,24,27,39,36,37,38,45,46,47,49,50,40,41,42,51,48,43,44/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;;;;;;;s9;;;s9;s14;s17;s10;s10;;s1s13s21;s6s11s14s19;s7s15;s12s14s15s20;s15s18;s16s26;s13s27;s3;s4;s8;s26;s28;;;d5;d6;d7;d8;s2s21;s11s17;s12s24;s16s21;s18s28;s22;s24;s27;s5s20;s6s34;s7s35;s8s19;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s45;s46;s47;/rC:;-.309,-.9511,0;7.9099,10.7123,0;7.3799,9.8643,0;6.3805,9.8992,0;5.4931,5.4633,0;6.0186,2.345,0;3.0853,8.1471,0;2.6473,.5352,0;5.4372,7.6987,0;4.1407,5.8768,0;4.1967,3.6414,0;1.6691,.7431,0;2.8443,4.0549,0;4.2527,1.4061,0;2.9563,-.4158,0;2.3748,4.9379,0;1.9054,5.8208,0;4.5542,7.2292,0;6.3201,8.1682,0;1.309,-.9511,0;1,0,0;5.0237,6.3463,0;5.1357,1.8755,0;3.7273,4.5244,0;3.3698,.9366,0;3.8392,.0536,0;.9664,7.5867,0;8.9092,10.6774,0;7.8494,8.9813,0;2.6159,9.03,0;2.5482,2.4818,0;.0835,7.1172,0;6.962,4.5455,0;7.7496,2.2846,0;5.9111,10.7821,0;4.9632,4.6153,0;6.0535,3.3444,0;2.5554,7.299,0;.5,-1.5388,0;3.2578,5.4073,0;4.6662,2.7585,0;2.2872,-1.159,0;1.4359,6.7038,0;.2882,1.5987,0;5.6051,.9926,0;4.3087,-.8293,0;5.8506,9.0511,0;6.4925,5.4284,0;6.8667,1.8151,0;4.0847,8.1122,0;-.2939,.4045,0;-.7845,-1.1056,0;7.6751,11.1538,0;2.6647,1.0349,0;3.1424,.6048,0;5.2024,8.1402,0;5.6719,7.2572,0;3.906,6.3183,0;4.3755,5.4353,0;4.6382,3.8762,0;3.7552,3.4067,0;1.8564,1.2067,0;2.4028,3.8202,0;4.4875,.9646,0;3.2641,-.8098,0;1.9334,4.7031,0;2.3468,6.0555,0;4.1127,6.9945,0;6.5548,7.7267,0;1.413,-1.4401,0;8.8918,10.1777,0;8.9267,11.1771,0;9.4089,10.66,0;7.4079,8.7466,0;8.2909,9.216,0;8.0841,8.5398,0;2.1744,8.7953,0;2.3811,9.4715,0;3.0573,9.2647,0;2.9897,2.7165,0;2.3135,2.9232,0;2.1067,2.247,0;.3182,6.6758,0;-.1513,7.5587,0;-.358,6.8825,0;7.4035,4.7802,0;6.5205,4.3107,0;7.1967,4.104,0;7.9843,1.8431,0;8.1911,2.5193,0;7.5149,2.726,0;.5821,2.0032,0;6.1048,.9751,0;4.8084,-.8467,0;
Duplicates	ChEBI1442
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1442.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1442.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1442.sdf