CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187077 (101525)

Formula C₂₈H₄₄O₄

MW 444.65

InChIKey SXXIPQYFYIDVCY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 4.7717

PSA 70.06

MR 128.793

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.72775

PM7_Total_Energy_ev -5214.88275

PM7_Electronic_Energy_ev -53307.12897

PM7_Dipole_Debye 4.93216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.647

PM7_LUMO_Energy_ev 0.429

PM7_COSMO_Area_square_ang 452.72

PM7_COSMO_Volue_cubic_ang 591.79

PM7_Electron_Affinity_ev -0.429

PM7_Ionization_Energy_ev 9.647

PM7_Energy_Gap_ev 10.076

PM7_Global_Hardness_ev 5.038

PM7_Global_Softness_ev 0.19849146486701072

PM7_Chemical_Potential_ev -4.609

PM7_Electronigativity_ev 4.609

PM7_Back_Donation_Energy_ev -1.2595

PM7_Electrophilicity_ev 2.108265283842795

OPENEYE_Name (1~{S},2~{R},5~{R},7~{S},9~{R},11~{S},12~{S},15~{R},16~{R},18~{R})-5,18-dihydroxy-2,16-dimethyl-15-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-3-one

SMILES C1(=O)CC(CC23C1(C4C(CC2O3)C5CCC(C5(CC4O)C)C(C=CC(C)C(C)C)C)C)O

Canonical_SMILES O[C@H]1CC(=O)[C@]2([C@]3(C1)O[C@@H]3C[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C

InChI 1/C28H44O4/c1-15(2)16(3)7-8-17(4)20-9-10-21-19-12-24-28(32-24)13-18(29)11-23(31)27(28,6)25(19)22(30)14-26(20,21)5/h7-8,15-22,24-25,29-30H,9-14H2,1-6H3

InChI_3D 1S/C28H44O4/c1-15(2)16(3)7-8-17(4)20-9-10-21-19-12-24-28(32-24)13-18(29)11-23(31)27(28,6)25(19)22(30)14-26(20,21)5/h7-8,15-22,24-25,29-30H,9-14H2,1-6H3/b8-7+/t16-,17+,18-,19-,20+,21-,22+,24+,25+,26+,27+,28+/m0/s1

AuxInfo 1/0/N:24,25,23,22,21,20,3,2,6,5,4,7,9,8,28,27,26,15,11,13,10,16,1,14,12,18,17,19,31,32,29,30/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s1;;s5;;;;s5;s7s10;s11;s6;s7;s4s9;s8s12;s1s12;s8s10s13;s9s14s17;s17;s18;;;;;s2s13s22;s3s23;s24s25s27;d1;s14s19;s15;s16;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s31;s32;/rC:;2.3411,5.1789,0;3.3357,5.0743,0;-.5,-.866,0;3.9781,1.94,0;4.0827,2.9345,0;3,0,0;1.5,2.5981,0;1,-1.7321,0;3,1.7321,0;2.5,.866,0;1.5,.866,0;3.1691,3.3412,0;2.5,-.866,0;0,-1.7321,0;1,1.7321,0;1,0,0;2.5,2.5981,0;1.5,-.866,0;.5,-.866,0;2,1.732,0;.9443,4.9576,0;4.7325,5.2956,0;3.7022,7.2802,0;2.3054,7.0589,0;1.7534,4.3698,0;3.9234,5.8834,0;3.1144,6.4711,0;-.5,.866,0;2,-1.7321,0;.3039,-3.4555,0;-.3406,2.8569,0;2.1378,5.6356,0;3.539,4.6176,0;-.883,-1.1874,0;-.883,-.5446,0;4.4781,1.94,0;4.0304,1.4427,0;4.2372,3.41,0;4.5718,2.8305,0;3.383,.3214,0;3.383,-.3214,0;1.0302,2.7691,0;1.5868,3.0905,0;1.4698,-1.9031,0;.9132,-2.2245,0;3.2939,1.3275,0;2.25,.433,0;1,.866,0;3.4191,3.7742,0;2.933,-1.116,0;-.4698,-1.9031,0;.617,1.4107,0;.933,-1.116,0;.25,-1.299,0;.067,-.616,0;1.567,1.982,0;2.433,1.482,0;1.75,1.299,0;.6504,4.5531,0;.5398,5.2515,0;1.2382,5.3621,0;5.0264,5.7001,0;4.4386,4.8911,0;5.137,5.0017,0;4.1067,6.9863,0;3.2977,7.574,0;3.9961,7.6847,0;2.5993,7.4634,0;2.0115,6.6544,0;1.9009,7.3528,0;1.4595,3.9653,0;4.2173,6.2879,0;2.8205,6.0666,0;-.0791,-3.7769,0;-.8104,2.6859,0;

Duplicates ChEBI187077

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187077.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187077.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187077.sdf

Formula	C₂₈H₄₄O₄
MW	444.65
InChIKey	SXXIPQYFYIDVCY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	4.7717
PSA	70.06
MR	128.793
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.72775
PM7_Total_Energy_ev	-5214.88275
PM7_Electronic_Energy_ev	-53307.12897
PM7_Dipole_Debye	4.93216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.647
PM7_LUMO_Energy_ev	0.429
PM7_COSMO_Area_square_ang	452.72
PM7_COSMO_Volue_cubic_ang	591.79
PM7_Electron_Affinity_ev	-0.429
PM7_Ionization_Energy_ev	9.647
PM7_Energy_Gap_ev	10.076
PM7_Global_Hardness_ev	5.038
PM7_Global_Softness_ev	0.19849146486701072
PM7_Chemical_Potential_ev	-4.609
PM7_Electronigativity_ev	4.609
PM7_Back_Donation_Energy_ev	-1.2595
PM7_Electrophilicity_ev	2.108265283842795
OPENEYE_Name	(1~{S},2~{R},5~{R},7~{S},9~{R},11~{S},12~{S},15~{R},16~{R},18~{R})-5,18-dihydroxy-2,16-dimethyl-15-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-3-one
SMILES	C1(=O)CC(CC23C1(C4C(CC2O3)C5CCC(C5(CC4O)C)C(C=CC(C)C(C)C)C)C)O
Canonical_SMILES	O[C@H]1CC(=O)[C@]2([C@]3(C1)O[C@@H]3C[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C
InChI	1/C28H44O4/c1-15(2)16(3)7-8-17(4)20-9-10-21-19-12-24-28(32-24)13-18(29)11-23(31)27(28,6)25(19)22(30)14-26(20,21)5/h7-8,15-22,24-25,29-30H,9-14H2,1-6H3
InChI_3D	1S/C28H44O4/c1-15(2)16(3)7-8-17(4)20-9-10-21-19-12-24-28(32-24)13-18(29)11-23(31)27(28,6)25(19)22(30)14-26(20,21)5/h7-8,15-22,24-25,29-30H,9-14H2,1-6H3/b8-7+/t16-,17+,18-,19-,20+,21-,22+,24+,25+,26+,27+,28+/m0/s1
AuxInfo	1/0/N:24,25,23,22,21,20,3,2,6,5,4,7,9,8,28,27,26,15,11,13,10,16,1,14,12,18,17,19,31,32,29,30/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s1;;s5;;;;s5;s7s10;s11;s6;s7;s4s9;s8s12;s1s12;s8s10s13;s9s14s17;s17;s18;;;;;s2s13s22;s3s23;s24s25s27;d1;s14s19;s15;s16;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s31;s32;/rC:;2.3411,5.1789,0;3.3357,5.0743,0;-.5,-.866,0;3.9781,1.94,0;4.0827,2.9345,0;3,0,0;1.5,2.5981,0;1,-1.7321,0;3,1.7321,0;2.5,.866,0;1.5,.866,0;3.1691,3.3412,0;2.5,-.866,0;0,-1.7321,0;1,1.7321,0;1,0,0;2.5,2.5981,0;1.5,-.866,0;.5,-.866,0;2,1.732,0;.9443,4.9576,0;4.7325,5.2956,0;3.7022,7.2802,0;2.3054,7.0589,0;1.7534,4.3698,0;3.9234,5.8834,0;3.1144,6.4711,0;-.5,.866,0;2,-1.7321,0;.3039,-3.4555,0;-.3406,2.8569,0;2.1378,5.6356,0;3.539,4.6176,0;-.883,-1.1874,0;-.883,-.5446,0;4.4781,1.94,0;4.0304,1.4427,0;4.2372,3.41,0;4.5718,2.8305,0;3.383,.3214,0;3.383,-.3214,0;1.0302,2.7691,0;1.5868,3.0905,0;1.4698,-1.9031,0;.9132,-2.2245,0;3.2939,1.3275,0;2.25,.433,0;1,.866,0;3.4191,3.7742,0;2.933,-1.116,0;-.4698,-1.9031,0;.617,1.4107,0;.933,-1.116,0;.25,-1.299,0;.067,-.616,0;1.567,1.982,0;2.433,1.482,0;1.75,1.299,0;.6504,4.5531,0;.5398,5.2515,0;1.2382,5.3621,0;5.0264,5.7001,0;4.4386,4.8911,0;5.137,5.0017,0;4.1067,6.9863,0;3.2977,7.574,0;3.9961,7.6847,0;2.5993,7.4634,0;2.0115,6.6544,0;1.9009,7.3528,0;1.4595,3.9653,0;4.2173,6.2879,0;2.8205,6.0666,0;-.0791,-3.7769,0;-.8104,2.6859,0;
Duplicates	ChEBI187077
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187077.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187077.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187077.sdf