CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185506 (100131)

Formula C₂₇H₄₀O₃

MW 412.61

InChIKey IGBSLGDQPHOZBX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 5.634

PSA 38.69

MR 121.121

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0

PM7_Total_Energy_ev 0

PM7_Electronic_Energy_ev 0

PM7_Dipole_Debye 0

PM7_HOMO_Energy_ev -9.83

PM7_LUMO_Energy_ev 0.187

PM7_COSMO_Area_square_ang 0

PM7_COSMO_Volue_cubic_ang 0

PM7_Electron_Affinity_ev -0.187

PM7_Ionization_Energy_ev 9.83

PM7_Energy_Gap_ev 10.017

PM7_Global_Hardness_ev 5.0085

PM7_Global_Softness_ev 0.1996605770190676

PM7_Chemical_Potential_ev -4.8215

PM7_Electronigativity_ev 4.8215

PM7_Back_Donation_Energy_ev -1.252125

PM7_Electrophilicity_ev 2.32074096535889

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

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(=C)CO6)C)C)C)O

Canonical_SMILES O[C@@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CCC(=C)CO2)C)C1)C

InChI 1/C27H40O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,17,19-24,28H,1,6-15H2,2-4H3

InChI_3D 1S/C27H40O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,17,19-24,28H,1,6-15H2,2-4H3/t17-,19+,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1

AuxInfo 1/0/N:4,25,26,27,1,5,7,11,10,12,13,9,6,14,8,3,19,2,21,15,16,17,20,18,22,23,24,30,28,29/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s3;s7;;;s11;s10;;s5;s10s15;s14s15;;s18;s14s18;s6s11;s2s12s16;s13s17s18;s9s19;s19;s22;s23;s8s24;s20s24;s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;/rC:-6.0452,-4.7792,0;-6.9114,-4.2723,0;;.8673,.4978,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-.004,-1.0047,0;-.8702,.5038,0;-.8706,-1.5038,0;-6.0259,-1.751,0;-8.6467,-3.2544,0;-7.7764,-2.7522,0;-5.1399,-1.2564,0;-3.3293,-3.112,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;-3.5491,-.1556,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-1.7445,.0029,0;-1.76,-2.013,0;-9.2587,-5.9034,0;-6.0488,-5.2792,0;.8686,.9978,0;1.2997,.2466,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;.4887,-.9194,0;.1661,-1.4749,0;-1.1906,.8877,0;-.5481,.8862,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-5.456,-.869,0;-4.8135,-.8776,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-3.0007,-1.0783,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-3.8074,-.5837,0;-3.2907,.2725,0;-3.9772,.1027,0;-8.0219,-3.323,0;-7.5275,-4.1922,0;-8.2093,-4.0048,0;-3.1694,-1.9745,0;-3.7701,-2.774,0;-3.07,-2.6746,0;-9.7515,-5.9877,0;

Duplicates ChEBI185506

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185506.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185506.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185506.sdf

Formula	C₂₇H₄₀O₃
MW	412.61
InChIKey	IGBSLGDQPHOZBX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	5.634
PSA	38.69
MR	121.121
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0
PM7_Total_Energy_ev	0
PM7_Electronic_Energy_ev	0
PM7_Dipole_Debye	0
PM7_HOMO_Energy_ev	-9.83
PM7_LUMO_Energy_ev	0.187
PM7_COSMO_Area_square_ang	0
PM7_COSMO_Volue_cubic_ang	0
PM7_Electron_Affinity_ev	-0.187
PM7_Ionization_Energy_ev	9.83
PM7_Energy_Gap_ev	10.017
PM7_Global_Hardness_ev	5.0085
PM7_Global_Softness_ev	0.1996605770190676
PM7_Chemical_Potential_ev	-4.8215
PM7_Electronigativity_ev	4.8215
PM7_Back_Donation_Energy_ev	-1.252125
PM7_Electrophilicity_ev	2.32074096535889
OPENEYE_Name	(1~{S},2~{S},4~{S},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{R})-7,9,13-trimethyl-5'-methylene-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydropyran]-16-ol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(=C)CO6)C)C)C)O
Canonical_SMILES	O[C@@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CCC(=C)CO2)C)C1)C
InChI	1/C27H40O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,17,19-24,28H,1,6-15H2,2-4H3
InChI_3D	1S/C27H40O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,17,19-24,28H,1,6-15H2,2-4H3/t17-,19+,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
AuxInfo	1/0/N:4,25,26,27,1,5,7,11,10,12,13,9,6,14,8,3,19,2,21,15,16,17,20,18,22,23,24,30,28,29/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s3;s7;;;s11;s10;;s5;s10s15;s14s15;;s18;s14s18;s6s11;s2s12s16;s13s17s18;s9s19;s19;s22;s23;s8s24;s20s24;s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;/rC:-6.0452,-4.7792,0;-6.9114,-4.2723,0;;.8673,.4978,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-.004,-1.0047,0;-.8702,.5038,0;-.8706,-1.5038,0;-6.0259,-1.751,0;-8.6467,-3.2544,0;-7.7764,-2.7522,0;-5.1399,-1.2564,0;-3.3293,-3.112,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;-3.5491,-.1556,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-1.7445,.0029,0;-1.76,-2.013,0;-9.2587,-5.9034,0;-6.0488,-5.2792,0;.8686,.9978,0;1.2997,.2466,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;.4887,-.9194,0;.1661,-1.4749,0;-1.1906,.8877,0;-.5481,.8862,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-5.456,-.869,0;-4.8135,-.8776,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-3.0007,-1.0783,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-3.8074,-.5837,0;-3.2907,.2725,0;-3.9772,.1027,0;-8.0219,-3.323,0;-7.5275,-4.1922,0;-8.2093,-4.0048,0;-3.1694,-1.9745,0;-3.7701,-2.774,0;-3.07,-2.6746,0;-9.7515,-5.9877,0;
Duplicates	ChEBI185506
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185506.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185506.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185506.sdf