CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180809 (96595)

Formula C₂₉H₅₀O₆

MW 494.71

InChIKey HJIKODJJEORHMZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 3.7801

PSA 107.22

MR 138.473

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -331.64284

PM7_Total_Energy_ev -6010.87077

PM7_Electronic_Energy_ev -64112.99331

PM7_Dipole_Debye 5.42753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.212

PM7_LUMO_Energy_ev 1.097

PM7_COSMO_Area_square_ang 480.21

PM7_COSMO_Volue_cubic_ang 642.61

PM7_Electron_Affinity_ev -1.097

PM7_Ionization_Energy_ev 10.212

PM7_Energy_Gap_ev 11.309

PM7_Global_Hardness_ev 5.6545

PM7_Global_Softness_ev 0.17685029622424617

PM7_Chemical_Potential_ev -4.5575

PM7_Electronigativity_ev 4.5575

PM7_Back_Donation_Energy_ev -1.413625

PM7_Electrophilicity_ev 1.836661619064462

OPENEYE_Name (1~{S},2~{R},4~{R},5~{S},7~{S},11~{S},12~{S},15~{R},16~{S})-15-[(1~{S},2~{R},3~{R},4~{S})-4-ethyl-2,3-dihydroxy-1,5-dimethyl-hexyl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0^{2,7}.0^{12,16}]octadecan-8-one

SMILES C1(=O)C2CC(C(CC2(C3CCC4(C(C3CO1)CCC4C(C)C(C(C(CC)C(C)C)O)O)C)C)O)O

Canonical_SMILES CC[C@H]([C@H]([C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2COC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)O)O)C(C)C

InChI 1/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3

InChI_3D 1S/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25+,26+,28+,29+/m0/s1

AuxInfo 1/0/N:20,22,23,21,18,19,24,4,2,3,5,6,7,8,26,25,27,12,13,10,11,9,14,15,28,29,1,16,17,32,33,34,35,30,31/E:(2,3)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;;s1s6;s2;s3;s8s10s11;s4;s6;s7s14;s5s10s13;s7s9s11;s16;s17;;;;;s20;s13s21;s22s23;s24s26;s25;s27s28;d1;s1s8;s14;s15;s28;s29;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s27;s28;s29;s32;s33;s34;s35;/rC:;3.1987,2.083,0;.4253,3.1878,0;3.7244,2.9337,0;1.2515,3.7512,0;-1.5791,.4871,0;-1.134,2.4369,0;1.6235,.7818,0;-.6235,.7818,0;2.2272,2.3201,0;.5,2.1906,0;1.401,1.7568,0;3.0778,3.6965,0;-2.3121,1.1672,0;-2.0896,2.1422,0;2.1525,3.3173,0;-.401,1.7568,0;1.3262,2.754,0;.3809,1.1333,0;3.9426,8.4203,0;1.7746,6.1181,0;.8269,7.8793,0;1.2336,9.2338,0;3.062,7.9465,0;2.2485,5.2375,0;1.7075,8.3532,0;2.1814,7.4726,0;3.1291,5.7114,0;2.6552,6.592,0;-.4339,-.901,0;1,0,0;-3.2616,-.3028,0;-3.8374,2.2294,0;3.603,4.8308,0;3.5358,7.0659,0;3.6492,1.8661,0;3.03,1.6123,0;-.0593,3.0645,0;.2196,3.6436,0;4.0699,3.2951,0;4.1199,2.6278,0;.9024,4.1091,0;1.5434,4.1571,0;-1.351,.0421,0;-1.9776,.1852,0;-1.3621,2.8819,0;-.7355,2.7388,0;2.074,.9988,0;1.9352,.3909,0;-.99,1.1219,0;2.6086,2.6434,0;.067,2.4406,0;1.8664,1.5741,0;3.4909,3.9782,0;-2.7729,1.3615,0;-2.1518,2.6383,0;1.0446,3.1671,0;1.6079,2.3408,0;.9131,2.4723,0;.6926,1.5242,0;.7718,.8215,0;.0691,.7424,0;4.1795,7.98,0;3.7056,8.8606,0;4.3829,8.6573,0;1.3343,5.8812,0;2.2149,6.3551,0;1.5377,6.5584,0;1.0638,7.439,0;.59,8.3196,0;.3866,7.6424,0;.7933,8.9969,0;1.6739,9.4707,0;.9967,9.6741,0;2.825,8.3868,0;3.2989,7.5062,0;1.8082,5.0006,0;2.1478,8.5901,0;1.7411,7.2357,0;3.5694,5.9484,0;2.2149,6.3551,0;-3.7609,-.2779,0;-4.0655,2.6743,0;4.1028,4.8159,0;3.9612,6.803,0;

Duplicates ChEBI180809

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180809.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180809.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180809.sdf

Formula	C₂₉H₅₀O₆
MW	494.71
InChIKey	HJIKODJJEORHMZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	3.7801
PSA	107.22
MR	138.473
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-331.64284
PM7_Total_Energy_ev	-6010.87077
PM7_Electronic_Energy_ev	-64112.99331
PM7_Dipole_Debye	5.42753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.212
PM7_LUMO_Energy_ev	1.097
PM7_COSMO_Area_square_ang	480.21
PM7_COSMO_Volue_cubic_ang	642.61
PM7_Electron_Affinity_ev	-1.097
PM7_Ionization_Energy_ev	10.212
PM7_Energy_Gap_ev	11.309
PM7_Global_Hardness_ev	5.6545
PM7_Global_Softness_ev	0.17685029622424617
PM7_Chemical_Potential_ev	-4.5575
PM7_Electronigativity_ev	4.5575
PM7_Back_Donation_Energy_ev	-1.413625
PM7_Electrophilicity_ev	1.836661619064462
OPENEYE_Name	(1~{S},2~{R},4~{R},5~{S},7~{S},11~{S},12~{S},15~{R},16~{S})-15-[(1~{S},2~{R},3~{R},4~{S})-4-ethyl-2,3-dihydroxy-1,5-dimethyl-hexyl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0^{2,7}.0^{12,16}]octadecan-8-one
SMILES	C1(=O)C2CC(C(CC2(C3CCC4(C(C3CO1)CCC4C(C)C(C(C(CC)C(C)C)O)O)C)C)O)O
Canonical_SMILES	CC[C@H]([C@H]([C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2COC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)O)O)C(C)C
InChI	1/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3
InChI_3D	1S/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25+,26+,28+,29+/m0/s1
AuxInfo	1/0/N:20,22,23,21,18,19,24,4,2,3,5,6,7,8,26,25,27,12,13,10,11,9,14,15,28,29,1,16,17,32,33,34,35,30,31/E:(2,3)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;;s1s6;s2;s3;s8s10s11;s4;s6;s7s14;s5s10s13;s7s9s11;s16;s17;;;;;s20;s13s21;s22s23;s24s26;s25;s27s28;d1;s1s8;s14;s15;s28;s29;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s27;s28;s29;s32;s33;s34;s35;/rC:;3.1987,2.083,0;.4253,3.1878,0;3.7244,2.9337,0;1.2515,3.7512,0;-1.5791,.4871,0;-1.134,2.4369,0;1.6235,.7818,0;-.6235,.7818,0;2.2272,2.3201,0;.5,2.1906,0;1.401,1.7568,0;3.0778,3.6965,0;-2.3121,1.1672,0;-2.0896,2.1422,0;2.1525,3.3173,0;-.401,1.7568,0;1.3262,2.754,0;.3809,1.1333,0;3.9426,8.4203,0;1.7746,6.1181,0;.8269,7.8793,0;1.2336,9.2338,0;3.062,7.9465,0;2.2485,5.2375,0;1.7075,8.3532,0;2.1814,7.4726,0;3.1291,5.7114,0;2.6552,6.592,0;-.4339,-.901,0;1,0,0;-3.2616,-.3028,0;-3.8374,2.2294,0;3.603,4.8308,0;3.5358,7.0659,0;3.6492,1.8661,0;3.03,1.6123,0;-.0593,3.0645,0;.2196,3.6436,0;4.0699,3.2951,0;4.1199,2.6278,0;.9024,4.1091,0;1.5434,4.1571,0;-1.351,.0421,0;-1.9776,.1852,0;-1.3621,2.8819,0;-.7355,2.7388,0;2.074,.9988,0;1.9352,.3909,0;-.99,1.1219,0;2.6086,2.6434,0;.067,2.4406,0;1.8664,1.5741,0;3.4909,3.9782,0;-2.7729,1.3615,0;-2.1518,2.6383,0;1.0446,3.1671,0;1.6079,2.3408,0;.9131,2.4723,0;.6926,1.5242,0;.7718,.8215,0;.0691,.7424,0;4.1795,7.98,0;3.7056,8.8606,0;4.3829,8.6573,0;1.3343,5.8812,0;2.2149,6.3551,0;1.5377,6.5584,0;1.0638,7.439,0;.59,8.3196,0;.3866,7.6424,0;.7933,8.9969,0;1.6739,9.4707,0;.9967,9.6741,0;2.825,8.3868,0;3.2989,7.5062,0;1.8082,5.0006,0;2.1478,8.5901,0;1.7411,7.2357,0;3.5694,5.9484,0;2.2149,6.3551,0;-3.7609,-.2779,0;-4.0655,2.6743,0;4.1028,4.8159,0;3.9612,6.803,0;
Duplicates	ChEBI180809
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180809.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180809.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180809.sdf