CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20671_s0 (7258)

Formula C₂₇H₄₆O

MW 386.66

InChIKey CTYOUOHIEXEYAW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 8.52

logP 7.485

PSA 9.23

MR 121.898

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.28746

PM7_Total_Energy_ev -4234.60475

PM7_Electronic_Energy_ev -44622.88096

PM7_Dipole_Debye 1.925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.525

PM7_LUMO_Energy_ev 2.563

PM7_COSMO_Area_square_ang 418.89

PM7_COSMO_Volue_cubic_ang 536.27

PM7_Electron_Affinity_ev -2.563

PM7_Ionization_Energy_ev 9.525

PM7_Energy_Gap_ev 12.088

PM7_Global_Hardness_ev 6.044

PM7_Global_Softness_ev 0.1654533421575116

PM7_Chemical_Potential_ev -3.481

PM7_Electronigativity_ev 3.481

PM7_Back_Donation_Energy_ev -1.511

PM7_Electrophilicity_ev 1.0024289377895435

OPENEYE_Name (1~{R},2~{R},4~{S},6~{S},7~{S},8~{R},9~{R},12~{R},13~{R},18~{R})-6-isopentyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane

SMILES C1CCC2(C(C1)CCC3C2CCC4(C3CC5C4C(C(O5)CCC(C)C)C)C)C

Canonical_SMILES CC(CC[C@@H]1O[C@@H]2[C@H]([C@@H]1C)[C@]1([C@H](C2)[C@@H]2CC[C@@H]3[C@@]([C@@H]2CC1)(C)CCCC3)C)C

InChI 1/C27H46O/c1-17(2)9-12-23-18(3)25-24(28-23)16-22-20-11-10-19-8-6-7-14-26(19,4)21(20)13-15-27(22,25)5/h17-25H,6-16H2,1-5H3

InChI_3D 1S/C27H46O/c1-17(2)9-12-23-18(3)25-24(28-23)16-22-20-11-10-19-8-6-7-14-26(19,4)21(20)13-15-27(22,25)5/h17-25H,6-16H2,1-5H3/t18-,19-,20-,21-,22-,23+,24+,25+,26-,27-/m1/s1

AuxInfo 1/0/N:23,24,20,21,22,1,2,3,26,4,5,25,6,7,8,9,27,15,10,11,12,13,17,16,14,18,19,28/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;s2;s6;;s3s4;s5;s6s11;s9s11;;s14;s9s14;s15;s7s10s12;s8s13s14;s15;s18;s19;;;s17;s25;s23s24s26;s16s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;/rC:;0,1.0111,0;.8679,-.4977,0;2.6038,-.4989,0;3.4748,.0023,0;2.5967,2.5197,0;.8679,1.5136,0;3.4743,3.0237,0;5.311,1.1991,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5124,0;4.3477,1.5085,0;5.3053,2.836,0;5.8993,3.6533,0;5.899,2.0186,0;6.8602,3.3411,0;1.7358,1.0056,0;4.3442,2.5202,0;5.0333,4.1534,0;.8686,.5076,0;5.1552,1.9352,0;10.6943,3.9431,0;11.5841,2.844,0;8.6006,3.1579,0;9.5951,3.0533,0;10.5896,2.9486,0;6.86,2.3306,0;-.1701,-.4702,0;-.4925,.0863,0;-.4924,.9241,0;-.1714,1.4808,0;1.1888,-.8812,0;.5468,-.881,0;2.925,-.8821,0;2.2826,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4318,0;2.4257,2.9896,0;.547,1.897,0;1.1907,1.8955,0;3.1536,3.4073,0;3.7963,3.4062,0;5.7453,.9513,0;5.1096,.7415,0;2.1698,.2506,0;3.0427,.7574,0;3.0337,1.7633,0;3.9145,1.7581,0;5.5993,3.2405,0;6.1027,4.1101,0;6.194,1.6149,0;6.9642,3.8302,0;4.7833,3.7204,0;5.2834,4.5864,0;4.6003,4.4034,0;1.1176,.074,0;.435,.2586,0;.6196,.9412,0;4.8627,1.5297,0;5.4477,2.3407,0;5.5607,1.6426,0;10.197,3.9955,0;11.1915,3.8908,0;10.7466,4.4404,0;11.6364,3.3412,0;11.5318,2.3467,0;12.0814,2.7917,0;8.6529,3.6552,0;8.5483,2.6607,0;9.6474,3.5505,0;9.5428,2.556,0;10.5373,2.4514,0;

Duplicates ChEBI20671_s0;ChEBI24130_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20671_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20671_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20671_s0.sdf

Formula	C₂₇H₄₆O
MW	386.66
InChIKey	CTYOUOHIEXEYAW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	8.52
logP	7.485
PSA	9.23
MR	121.898
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.28746
PM7_Total_Energy_ev	-4234.60475
PM7_Electronic_Energy_ev	-44622.88096
PM7_Dipole_Debye	1.925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.525
PM7_LUMO_Energy_ev	2.563
PM7_COSMO_Area_square_ang	418.89
PM7_COSMO_Volue_cubic_ang	536.27
PM7_Electron_Affinity_ev	-2.563
PM7_Ionization_Energy_ev	9.525
PM7_Energy_Gap_ev	12.088
PM7_Global_Hardness_ev	6.044
PM7_Global_Softness_ev	0.1654533421575116
PM7_Chemical_Potential_ev	-3.481
PM7_Electronigativity_ev	3.481
PM7_Back_Donation_Energy_ev	-1.511
PM7_Electrophilicity_ev	1.0024289377895435
OPENEYE_Name	(1~{R},2~{R},4~{S},6~{S},7~{S},8~{R},9~{R},12~{R},13~{R},18~{R})-6-isopentyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane
SMILES	C1CCC2(C(C1)CCC3C2CCC4(C3CC5C4C(C(O5)CCC(C)C)C)C)C
Canonical_SMILES	CC(CC[C@@H]1O[C@@H]2[C@H]([C@@H]1C)[C@]1([C@H](C2)[C@@H]2CC[C@@H]3[C@@]([C@@H]2CC1)(C)CCCC3)C)C
InChI	1/C27H46O/c1-17(2)9-12-23-18(3)25-24(28-23)16-22-20-11-10-19-8-6-7-14-26(19,4)21(20)13-15-27(22,25)5/h17-25H,6-16H2,1-5H3
InChI_3D	1S/C27H46O/c1-17(2)9-12-23-18(3)25-24(28-23)16-22-20-11-10-19-8-6-7-14-26(19,4)21(20)13-15-27(22,25)5/h17-25H,6-16H2,1-5H3/t18-,19-,20-,21-,22-,23+,24+,25+,26-,27-/m1/s1
AuxInfo	1/0/N:23,24,20,21,22,1,2,3,26,4,5,25,6,7,8,9,27,15,10,11,12,13,17,16,14,18,19,28/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;s2;s6;;s3s4;s5;s6s11;s9s11;;s14;s9s14;s15;s7s10s12;s8s13s14;s15;s18;s19;;;s17;s25;s23s24s26;s16s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;/rC:;0,1.0111,0;.8679,-.4977,0;2.6038,-.4989,0;3.4748,.0023,0;2.5967,2.5197,0;.8679,1.5136,0;3.4743,3.0237,0;5.311,1.1991,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5124,0;4.3477,1.5085,0;5.3053,2.836,0;5.8993,3.6533,0;5.899,2.0186,0;6.8602,3.3411,0;1.7358,1.0056,0;4.3442,2.5202,0;5.0333,4.1534,0;.8686,.5076,0;5.1552,1.9352,0;10.6943,3.9431,0;11.5841,2.844,0;8.6006,3.1579,0;9.5951,3.0533,0;10.5896,2.9486,0;6.86,2.3306,0;-.1701,-.4702,0;-.4925,.0863,0;-.4924,.9241,0;-.1714,1.4808,0;1.1888,-.8812,0;.5468,-.881,0;2.925,-.8821,0;2.2826,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4318,0;2.4257,2.9896,0;.547,1.897,0;1.1907,1.8955,0;3.1536,3.4073,0;3.7963,3.4062,0;5.7453,.9513,0;5.1096,.7415,0;2.1698,.2506,0;3.0427,.7574,0;3.0337,1.7633,0;3.9145,1.7581,0;5.5993,3.2405,0;6.1027,4.1101,0;6.194,1.6149,0;6.9642,3.8302,0;4.7833,3.7204,0;5.2834,4.5864,0;4.6003,4.4034,0;1.1176,.074,0;.435,.2586,0;.6196,.9412,0;4.8627,1.5297,0;5.4477,2.3407,0;5.5607,1.6426,0;10.197,3.9955,0;11.1915,3.8908,0;10.7466,4.4404,0;11.6364,3.3412,0;11.5318,2.3467,0;12.0814,2.7917,0;8.6529,3.6552,0;8.5483,2.6607,0;9.6474,3.5505,0;9.5428,2.556,0;10.5373,2.4514,0;
Duplicates	ChEBI20671_s0;ChEBI24130_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20671_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20671_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20671_s0.sdf