CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185733 (100331)

Formula C₂₉H₄₆O₄

MW 458.68

InChIKey NHJWQKUVNWORED-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 84

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 14

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 4.18

logP 4.8516

PSA 70.06

MR 131.96

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.16823

PM7_Total_Energy_ev -5364.39045

PM7_Electronic_Energy_ev -56780.86905

PM7_Dipole_Debye 5.01312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.121

PM7_LUMO_Energy_ev 0.438

PM7_COSMO_Area_square_ang 456.34

PM7_COSMO_Volue_cubic_ang 605.7

PM7_Electron_Affinity_ev -0.438

PM7_Ionization_Energy_ev 10.121

PM7_Energy_Gap_ev 10.559

PM7_Global_Hardness_ev 5.2795

PM7_Global_Softness_ev 0.189411876124633

PM7_Chemical_Potential_ev -4.8415

PM7_Electronigativity_ev 4.8415

PM7_Back_Donation_Energy_ev -1.319875

PM7_Electrophilicity_ev 2.219918765981627

OPENEYE_Name (1~{S},2~{R},5~{R},7~{S},9~{R},11~{S},12~{S},15~{R},16~{R},18~{R})-15-[(1~{R})-1-[(1~{R},2~{R})-2-[(1~{R})-1,2-dimethylpropyl]cyclopropyl]ethyl]-5,18-dihydroxy-2,16-dimethyl-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(C6CC6C(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@H]1C[C@@H]1[C@@H](C(C)C)C)C)C)C

InChI 1/C29H46O4/c1-14(2)15(3)18-10-19(18)16(4)21-7-8-22-20-11-25-29(33-25)12-17(30)9-24(32)28(29,6)26(20)23(31)13-27(21,22)5/h14-23,25-26,30-31H,7-13H2,1-6H3

InChI_3D 1S/C29H46O4/c1-14(2)15(3)18-10-19(18)16(4)21-7-8-22-20-11-25-29(33-25)12-17(30)9-24(32)28(29,6)26(20)23(31)13-27(21,22)5/h14-23,25-26,30-31H,7-13H2,1-6H3/t15-,16-,17+,18-,19-,20+,21-,22+,23-,25-,26-,27-,28-,29-/m1/s1

AuxInfo 1/0/N:25,26,24,23,22,21,4,3,2,6,5,8,7,29,28,27,16,14,13,10,12,9,17,1,15,11,19,18,20,32,33,30,31/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;;s3;s5s9;s10;s4;s6;s6s13;s5;s2s8;s7s11;s1s11;s7s9s12;s8s15s18;s18;s19;;;;;s12s13s23;s14s24;s25s26s28;d1;s15s20;s16;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s32;s33;/rC:7.3291,1.0749,0;8.2996,1.3161,0;4.3654,-2.2123,0;3.3807,-2.0379,0;6.5001,-1.8083,0;;4.4177,.3512,0;8.7174,-.3648,0;4.8355,-1.3297,0;5.806,-1.0885,0;6.0823,-.1274,0;3.2422,-1.0475,0;1,0,0;.5,.8682,0;7.4706,-1.5671,0;8.9937,.5963,0;5.3882,.5925,0;7.0528,.1138,0;4.1414,-.6098,0;7.7469,-.606,0;8.0232,.3551,0;5.3561,-1.8696,0;2.3036,1.5373,0;-1.4835,1.2263,0;-.9648,3.4014,0;.444,3.5251,0;2.6449,.5973,0;-.841,1.9926,0;-.1985,2.7589,0;6.635,1.7947,0;8.441,-1.3259,0;10.566,-.172,0;4.6775,2.1917,0;8.7143,1.5954,0;8.0965,1.773,0;4.2272,-2.6928,0;4.8288,-2.3999,0;2.881,-2.055,0;3.3455,-2.5367,0;6.0854,-2.0876,0;6.7031,-2.2652,0;-.0866,-.4924,0;-.47,.1707,0;4.3832,.85,0;3.9205,.4039,0;8.7519,-.8636,0;9.2146,-.4174,0;4.9737,-.8491,0;6.2912,-.9678,0;5.5971,-.248,0;2.757,-1.1682,0;1.0866,-.4924,0;.8831,1.1895,0;7.5912,-2.0523,0;9.2879,1.0006,0;5.8029,.8718,0;8.1438,-.1302,0;7.9026,.8403,0;8.5085,.4757,0;5.716,-1.5225,0;4.9962,-2.2166,0;5.7032,-2.2295,0;1.8336,1.3666,0;2.7735,1.708,0;2.1329,2.0073,0;-1.8666,1.5476,0;-1.1004,.9051,0;-1.8048,.8432,0;-.6435,3.7845,0;-1.286,3.0182,0;-1.3479,3.7226,0;.0609,3.8464,0;.8272,3.2039,0;.7653,3.9083,0;3.1149,.768,0;-1.2241,2.3138,0;.1847,2.4376,0;10.9808,.1073,0;4.9717,2.596,0;

Duplicates ChEBI185733

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185733.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185733.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185733.sdf

Formula	C₂₉H₄₆O₄
MW	458.68
InChIKey	NHJWQKUVNWORED-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	84
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	14
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	4.18
logP	4.8516
PSA	70.06
MR	131.96
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.16823
PM7_Total_Energy_ev	-5364.39045
PM7_Electronic_Energy_ev	-56780.86905
PM7_Dipole_Debye	5.01312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.121
PM7_LUMO_Energy_ev	0.438
PM7_COSMO_Area_square_ang	456.34
PM7_COSMO_Volue_cubic_ang	605.7
PM7_Electron_Affinity_ev	-0.438
PM7_Ionization_Energy_ev	10.121
PM7_Energy_Gap_ev	10.559
PM7_Global_Hardness_ev	5.2795
PM7_Global_Softness_ev	0.189411876124633
PM7_Chemical_Potential_ev	-4.8415
PM7_Electronigativity_ev	4.8415
PM7_Back_Donation_Energy_ev	-1.319875
PM7_Electrophilicity_ev	2.219918765981627
OPENEYE_Name	(1~{S},2~{R},5~{R},7~{S},9~{R},11~{S},12~{S},15~{R},16~{R},18~{R})-15-[(1~{R})-1-[(1~{R},2~{R})-2-[(1~{R})-1,2-dimethylpropyl]cyclopropyl]ethyl]-5,18-dihydroxy-2,16-dimethyl-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(C6CC6C(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@H]1C[C@@H]1[C@@H](C(C)C)C)C)C)C
InChI	1/C29H46O4/c1-14(2)15(3)18-10-19(18)16(4)21-7-8-22-20-11-25-29(33-25)12-17(30)9-24(32)28(29,6)26(20)23(31)13-27(21,22)5/h14-23,25-26,30-31H,7-13H2,1-6H3
InChI_3D	1S/C29H46O4/c1-14(2)15(3)18-10-19(18)16(4)21-7-8-22-20-11-25-29(33-25)12-17(30)9-24(32)28(29,6)26(20)23(31)13-27(21,22)5/h14-23,25-26,30-31H,7-13H2,1-6H3/t15-,16-,17+,18-,19-,20+,21-,22+,23-,25-,26-,27-,28-,29-/m1/s1
AuxInfo	1/0/N:25,26,24,23,22,21,4,3,2,6,5,8,7,29,28,27,16,14,13,10,12,9,17,1,15,11,19,18,20,32,33,30,31/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;;s3;s5s9;s10;s4;s6;s6s13;s5;s2s8;s7s11;s1s11;s7s9s12;s8s15s18;s18;s19;;;;;s12s13s23;s14s24;s25s26s28;d1;s15s20;s16;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s32;s33;/rC:7.3291,1.0749,0;8.2996,1.3161,0;4.3654,-2.2123,0;3.3807,-2.0379,0;6.5001,-1.8083,0;;4.4177,.3512,0;8.7174,-.3648,0;4.8355,-1.3297,0;5.806,-1.0885,0;6.0823,-.1274,0;3.2422,-1.0475,0;1,0,0;.5,.8682,0;7.4706,-1.5671,0;8.9937,.5963,0;5.3882,.5925,0;7.0528,.1138,0;4.1414,-.6098,0;7.7469,-.606,0;8.0232,.3551,0;5.3561,-1.8696,0;2.3036,1.5373,0;-1.4835,1.2263,0;-.9648,3.4014,0;.444,3.5251,0;2.6449,.5973,0;-.841,1.9926,0;-.1985,2.7589,0;6.635,1.7947,0;8.441,-1.3259,0;10.566,-.172,0;4.6775,2.1917,0;8.7143,1.5954,0;8.0965,1.773,0;4.2272,-2.6928,0;4.8288,-2.3999,0;2.881,-2.055,0;3.3455,-2.5367,0;6.0854,-2.0876,0;6.7031,-2.2652,0;-.0866,-.4924,0;-.47,.1707,0;4.3832,.85,0;3.9205,.4039,0;8.7519,-.8636,0;9.2146,-.4174,0;4.9737,-.8491,0;6.2912,-.9678,0;5.5971,-.248,0;2.757,-1.1682,0;1.0866,-.4924,0;.8831,1.1895,0;7.5912,-2.0523,0;9.2879,1.0006,0;5.8029,.8718,0;8.1438,-.1302,0;7.9026,.8403,0;8.5085,.4757,0;5.716,-1.5225,0;4.9962,-2.2166,0;5.7032,-2.2295,0;1.8336,1.3666,0;2.7735,1.708,0;2.1329,2.0073,0;-1.8666,1.5476,0;-1.1004,.9051,0;-1.8048,.8432,0;-.6435,3.7845,0;-1.286,3.0182,0;-1.3479,3.7226,0;.0609,3.8464,0;.8272,3.2039,0;.7653,3.9083,0;3.1149,.768,0;-1.2241,2.3138,0;.1847,2.4376,0;10.9808,.1073,0;4.9717,2.596,0;
Duplicates	ChEBI185733
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185733.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185733.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185733.sdf