CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191946 (105659)

Formula C₂₇H₄₄O₃

MW 416.64

InChIKey SWULDWSDBMQXRY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.39

logP 5.6959

PSA 49.69

MR 123.786

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.45971

PM7_Total_Energy_ev -4798.40269

PM7_Electronic_Energy_ev -48598.53697

PM7_Dipole_Debye 0.99828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.322

PM7_LUMO_Energy_ev 1.164

PM7_COSMO_Area_square_ang 438.46

PM7_COSMO_Volue_cubic_ang 554.43

PM7_Electron_Affinity_ev -1.164

PM7_Ionization_Energy_ev 9.322

PM7_Energy_Gap_ev 10.486

PM7_Global_Hardness_ev 5.243

PM7_Global_Softness_ev 0.1907304978065993

PM7_Chemical_Potential_ev -4.079

PM7_Electronigativity_ev 4.079

PM7_Back_Donation_Energy_ev -1.31075

PM7_Electrophilicity_ev 1.5867099942780851

OPENEYE_Name (1~{S},2~{S},4~{S},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-6-isopentyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,16-diol

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C(O5)(CCC(C)C)O)C)C)C)O

Canonical_SMILES CC(CC[C@@]1(O)O[C@@H]2[C@H]([C@@H]1C)[C@@]1([C@@H](C2)[C@@H]2CC=C3[C@]([C@H]2CC1)(C)CC[C@@H](C3)O)C)C

InChI 1/C27H44O3/c1-16(2)8-13-27(29)17(3)24-23(30-27)15-22-20-7-6-18-14-19(28)9-11-25(18,4)21(20)10-12-26(22,24)5/h6,16-17,19-24,28-29H,7-15H2,1-5H3

InChI_3D 1S/C27H44O3/c1-16(2)8-13-27(29)17(3)24-23(30-27)15-22-20-7-6-18-14-19(28)9-11-25(18,4)21(20)10-12-26(22,24)5/h6,16-17,19-24,28-29H,7-15H2,1-5H3/t17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1

AuxInfo 1/0/N:23,24,20,21,22,1,3,26,6,5,7,8,25,4,9,27,14,2,16,10,11,12,15,13,17,18,19,29,30,28/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;s5;;s3;s5s10;s9s10;;s13;s9s13;s4s6;s2s7s11;s8s12s13;s14;s14;s17;s18;;;s19;s25;s23s24s26;s15s19;s16;s19;s1;s3;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;s26;s26;s27;s29;s30;/rC:2.6038,-.4989,0;1.7371,0,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5197,0;0,1.0111,0;.8679,1.5136,0;3.4743,3.0237,0;5.311,1.1991,0;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;;1.7358,1.0056,0;4.3442,2.5202,0;6.8602,3.3411,0;5.0333,4.1534,0;.8686,.5076,0;5.1552,1.9352,0;9.9484,4.0216,0;10.8382,2.9225,0;7.8547,3.2364,0;8.8492,3.1318,0;9.8437,3.0271,0;6.86,2.3306,0;-.5953,-1.6456,0;7.2241,5.0528,0;2.6038,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4318,0;2.4257,2.9896,0;-.4924,.9241,0;-.1714,1.4808,0;.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;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;-.4925,.0863,0;5.2834,4.5864,0;4.7833,3.7204,0;4.6003,4.4034,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.8627,1.5297,0;5.4477,2.3407,0;5.5607,1.6426,0;9.4511,4.074,0;10.4456,3.9693,0;10.0007,4.5189,0;10.8906,3.4197,0;10.7859,2.4252,0;11.3355,2.8701,0;7.907,3.7337,0;7.8024,2.7392,0;8.9015,3.629,0;8.7969,2.6345,0;9.7914,2.5299,0;-1.0876,-1.7334,0;7.6997,5.2073,0;

Duplicates ChEBI191946

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191946.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191946.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191946.sdf

Formula	C₂₇H₄₄O₃
MW	416.64
InChIKey	SWULDWSDBMQXRY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.39
logP	5.6959
PSA	49.69
MR	123.786
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.45971
PM7_Total_Energy_ev	-4798.40269
PM7_Electronic_Energy_ev	-48598.53697
PM7_Dipole_Debye	0.99828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.322
PM7_LUMO_Energy_ev	1.164
PM7_COSMO_Area_square_ang	438.46
PM7_COSMO_Volue_cubic_ang	554.43
PM7_Electron_Affinity_ev	-1.164
PM7_Ionization_Energy_ev	9.322
PM7_Energy_Gap_ev	10.486
PM7_Global_Hardness_ev	5.243
PM7_Global_Softness_ev	0.1907304978065993
PM7_Chemical_Potential_ev	-4.079
PM7_Electronigativity_ev	4.079
PM7_Back_Donation_Energy_ev	-1.31075
PM7_Electrophilicity_ev	1.5867099942780851
OPENEYE_Name	(1~{S},2~{S},4~{S},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-6-isopentyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,16-diol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C(O5)(CCC(C)C)O)C)C)C)O
Canonical_SMILES	CC(CC[C@@]1(O)O[C@@H]2[C@H]([C@@H]1C)[C@@]1([C@@H](C2)[C@@H]2CC=C3[C@]([C@H]2CC1)(C)CC[C@@H](C3)O)C)C
InChI	1/C27H44O3/c1-16(2)8-13-27(29)17(3)24-23(30-27)15-22-20-7-6-18-14-19(28)9-11-25(18,4)21(20)10-12-26(22,24)5/h6,16-17,19-24,28-29H,7-15H2,1-5H3
InChI_3D	1S/C27H44O3/c1-16(2)8-13-27(29)17(3)24-23(30-27)15-22-20-7-6-18-14-19(28)9-11-25(18,4)21(20)10-12-26(22,24)5/h6,16-17,19-24,28-29H,7-15H2,1-5H3/t17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
AuxInfo	1/0/N:23,24,20,21,22,1,3,26,6,5,7,8,25,4,9,27,14,2,16,10,11,12,15,13,17,18,19,29,30,28/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;s5;;s3;s5s10;s9s10;;s13;s9s13;s4s6;s2s7s11;s8s12s13;s14;s14;s17;s18;;;s19;s25;s23s24s26;s15s19;s16;s19;s1;s3;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;s26;s26;s27;s29;s30;/rC:2.6038,-.4989,0;1.7371,0,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5197,0;0,1.0111,0;.8679,1.5136,0;3.4743,3.0237,0;5.311,1.1991,0;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;;1.7358,1.0056,0;4.3442,2.5202,0;6.8602,3.3411,0;5.0333,4.1534,0;.8686,.5076,0;5.1552,1.9352,0;9.9484,4.0216,0;10.8382,2.9225,0;7.8547,3.2364,0;8.8492,3.1318,0;9.8437,3.0271,0;6.86,2.3306,0;-.5953,-1.6456,0;7.2241,5.0528,0;2.6038,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4318,0;2.4257,2.9896,0;-.4924,.9241,0;-.1714,1.4808,0;.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;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;-.4925,.0863,0;5.2834,4.5864,0;4.7833,3.7204,0;4.6003,4.4034,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.8627,1.5297,0;5.4477,2.3407,0;5.5607,1.6426,0;9.4511,4.074,0;10.4456,3.9693,0;10.0007,4.5189,0;10.8906,3.4197,0;10.7859,2.4252,0;11.3355,2.8701,0;7.907,3.7337,0;7.8024,2.7392,0;8.9015,3.629,0;8.7969,2.6345,0;9.7914,2.5299,0;-1.0876,-1.7334,0;7.6997,5.2073,0;
Duplicates	ChEBI191946
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191946.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191946.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191946.sdf