CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178555 (94677)

Formula C₂₈H₄₆O₄

MW 446.67

InChIKey GLJKDOOTTFSYAH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 7

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 4.55

logP 4.9957

PSA 70.06

MR 129.267

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.62582

PM7_Total_Energy_ev -5242.44597

PM7_Electronic_Energy_ev -54240.67201

PM7_Dipole_Debye 4.86454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.129

PM7_LUMO_Energy_ev 0.432

PM7_COSMO_Area_square_ang 456.37

PM7_COSMO_Volue_cubic_ang 593.86

PM7_Electron_Affinity_ev -0.432

PM7_Ionization_Energy_ev 10.129

PM7_Energy_Gap_ev 10.561

PM7_Global_Hardness_ev 5.2805

PM7_Global_Softness_ev 0.1893760060600322

PM7_Chemical_Potential_ev -4.8485

PM7_Electronigativity_ev 4.8485

PM7_Back_Donation_Energy_ev -1.320125

PM7_Electrophilicity_ev 2.2259210538774736

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-[(1~{R},4~{S})-1,4,5-trimethylhexyl]-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)CCC(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](CC[C@@H](C(C)C)C)C)C)C

InChI 1/C28H46O4/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/h15-22,24-25,29-30H,7-14H2,1-6H3

InChI_3D 1S/C28H46O4/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/h15-22,24-25,29-30H,7-14H2,1-6H3/t16-,17+,18-,19-,20+,21-,22+,24+,25+,26+,27+,28+/m0/s1

AuxInfo 1/0/N:21,22,23,20,19,18,25,24,4,3,2,5,7,6,27,28,26,13,9,11,8,14,1,12,10,16,15,17,31,32,29,30/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s3;s5s8;s9;s4;s5;s2s7;s6s10;s1s10;s6s8s11;s7s12s15;s15;s16;;;;;;s24;s11s20s24;s21s22;s23s25s27;d1;s12s17;s13;s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s31;s32;/rC:;-.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;2.9479,4.738,0;-.2882,7.0892,0;-1.685,6.8679,0;-.6547,4.8833,0;1.5511,4.5168,0;.7421,5.1046,0;2.3601,3.929,0;-.876,6.2801,0;-.0669,5.6924,0;-.5,.866,0;2,-1.7321,0;.3039,-3.4555,0;-.3406,2.8569,0;-.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;2.5434,5.0319,0;3.3524,4.4441,0;3.2418,5.1425,0;-.6927,7.3831,0;.1163,6.7953,0;.0057,7.4937,0;-1.3911,7.2724,0;-1.9789,6.4634,0;-2.0895,7.1618,0;-1.0592,5.1772,0;-.2502,4.5895,0;-.9486,4.4788,0;1.845,4.9213,0;1.2572,4.1123,0;.4482,4.7001,0;1.036,5.5091,0;2.0662,3.5245,0;-1.1698,5.8756,0;.227,6.0969,0;-.0791,-3.7769,0;-.8104,2.6859,0;

Duplicates ChEBI178555

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178555.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178555.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178555.sdf

Formula	C₂₈H₄₆O₄
MW	446.67
InChIKey	GLJKDOOTTFSYAH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	7
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	4.55
logP	4.9957
PSA	70.06
MR	129.267
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.62582
PM7_Total_Energy_ev	-5242.44597
PM7_Electronic_Energy_ev	-54240.67201
PM7_Dipole_Debye	4.86454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.129
PM7_LUMO_Energy_ev	0.432
PM7_COSMO_Area_square_ang	456.37
PM7_COSMO_Volue_cubic_ang	593.86
PM7_Electron_Affinity_ev	-0.432
PM7_Ionization_Energy_ev	10.129
PM7_Energy_Gap_ev	10.561
PM7_Global_Hardness_ev	5.2805
PM7_Global_Softness_ev	0.1893760060600322
PM7_Chemical_Potential_ev	-4.8485
PM7_Electronigativity_ev	4.8485
PM7_Back_Donation_Energy_ev	-1.320125
PM7_Electrophilicity_ev	2.2259210538774736
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-[(1~{R},4~{S})-1,4,5-trimethylhexyl]-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)CCC(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](CC[C@@H](C(C)C)C)C)C)C
InChI	1/C28H46O4/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/h15-22,24-25,29-30H,7-14H2,1-6H3
InChI_3D	1S/C28H46O4/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/h15-22,24-25,29-30H,7-14H2,1-6H3/t16-,17+,18-,19-,20+,21-,22+,24+,25+,26+,27+,28+/m0/s1
AuxInfo	1/0/N:21,22,23,20,19,18,25,24,4,3,2,5,7,6,27,28,26,13,9,11,8,14,1,12,10,16,15,17,31,32,29,30/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s3;s5s8;s9;s4;s5;s2s7;s6s10;s1s10;s6s8s11;s7s12s15;s15;s16;;;;;;s24;s11s20s24;s21s22;s23s25s27;d1;s12s17;s13;s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s31;s32;/rC:;-.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;2.9479,4.738,0;-.2882,7.0892,0;-1.685,6.8679,0;-.6547,4.8833,0;1.5511,4.5168,0;.7421,5.1046,0;2.3601,3.929,0;-.876,6.2801,0;-.0669,5.6924,0;-.5,.866,0;2,-1.7321,0;.3039,-3.4555,0;-.3406,2.8569,0;-.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;2.5434,5.0319,0;3.3524,4.4441,0;3.2418,5.1425,0;-.6927,7.3831,0;.1163,6.7953,0;.0057,7.4937,0;-1.3911,7.2724,0;-1.9789,6.4634,0;-2.0895,7.1618,0;-1.0592,5.1772,0;-.2502,4.5895,0;-.9486,4.4788,0;1.845,4.9213,0;1.2572,4.1123,0;.4482,4.7001,0;1.036,5.5091,0;2.0662,3.5245,0;-1.1698,5.8756,0;.227,6.0969,0;-.0791,-3.7769,0;-.8104,2.6859,0;
Duplicates	ChEBI178555
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178555.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178555.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178555.sdf