CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20675_s0 (7259)

Formula C₂₇H₄₄O₂

MW 400.64

InChIKey INLFWQCRAJUDCR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 29

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.82

logP 6.823

PSA 18.46

MR 120.907

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.4074

PM7_Total_Energy_ev -4502.83931

PM7_Electronic_Energy_ev -48405.78173

PM7_Dipole_Debye 1.70101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.609

PM7_LUMO_Energy_ev 2.435

PM7_COSMO_Area_square_ang 402.21

PM7_COSMO_Volue_cubic_ang 528.76

PM7_Electron_Affinity_ev -2.435

PM7_Ionization_Energy_ev 9.609

PM7_Energy_Gap_ev 12.044

PM7_Global_Hardness_ev 6.022

PM7_Global_Softness_ev 0.16605778811026237

PM7_Chemical_Potential_ev -3.587

PM7_Electronigativity_ev 3.587

PM7_Back_Donation_Energy_ev -1.5055

PM7_Electrophilicity_ev 1.0682969943540352

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

SMILES C1CCC2(C(C1)CCC3C2CCC4(C3CC5C4C(C6(O5)CCC(CO6)C)C)C)C

Canonical_SMILES C[C@H]1CC[C@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@]2([C@H](C1)[C@@H]1CC[C@@H]3[C@@]([C@@H]1CC2)(C)CCCC3)C

InChI 1/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3

InChI_3D 1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18-,19+,20+,21+,22+,23-,24-,25+,26+,27-/m0/s1

AuxInfo 1/0/N:24,25,26,27,1,2,3,4,5,7,6,8,9,10,11,12,18,19,13,14,15,16,20,17,21,22,23,28,29/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;;s2;s6;s7;;;s3s4;s5;s6s14;s11s14;;s7s12;s17;s11s17;s8s13s15;s9s16s17;s10s19;s18;s19;s21;s22;s12s23;s20s23;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-8.6518,-4.262,0;-8.6467,-3.2544,0;-7.7865,-4.7675,0;-6.0452,-4.7792,0;-5.1676,-4.2826,0;-6.0259,-1.751,0;-.004,-1.0047,0;-7.7764,-2.7522,0;-5.1399,-1.2564,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-.8702,.5038,0;-6.9114,-4.2723,0;-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;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-1.7445,.0029,0;-1.76,-2.013,0;-8.8252,-4.731,0;-9.1438,-4.1727,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-5.456,-.869,0;-4.8135,-.8776,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-1.1906,.8877,0;-.5481,.8862,0;-6.4769,-4.0248,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-3.0007,-1.0783,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-3.1694,-1.9745,0;-3.7701,-2.774,0;-3.07,-2.6746,0;

Duplicates ChEBI20675_s0;ChEBI26745_s0;ChEBI35535;ChEBI35537;ChEBI35538_s0;ChEBI35539;ChEBI74686

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20675_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20675_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20675_s0.sdf

Formula	C₂₇H₄₄O₂
MW	400.64
InChIKey	INLFWQCRAJUDCR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	29
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.82
logP	6.823
PSA	18.46
MR	120.907
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.4074
PM7_Total_Energy_ev	-4502.83931
PM7_Electronic_Energy_ev	-48405.78173
PM7_Dipole_Debye	1.70101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.609
PM7_LUMO_Energy_ev	2.435
PM7_COSMO_Area_square_ang	402.21
PM7_COSMO_Volue_cubic_ang	528.76
PM7_Electron_Affinity_ev	-2.435
PM7_Ionization_Energy_ev	9.609
PM7_Energy_Gap_ev	12.044
PM7_Global_Hardness_ev	6.022
PM7_Global_Softness_ev	0.16605778811026237
PM7_Chemical_Potential_ev	-3.587
PM7_Electronigativity_ev	3.587
PM7_Back_Donation_Energy_ev	-1.5055
PM7_Electrophilicity_ev	1.0682969943540352
OPENEYE_Name	(1~{R},2~{R},4~{S},5'~{S},6~{S},7~{S},8~{R},9~{R},12~{R},13~{R},18~{R})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]
SMILES	C1CCC2(C(C1)CCC3C2CCC4(C3CC5C4C(C6(O5)CCC(CO6)C)C)C)C
Canonical_SMILES	C[C@H]1CC[C@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@]2([C@H](C1)[C@@H]1CC[C@@H]3[C@@]([C@@H]1CC2)(C)CCCC3)C
InChI	1/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3
InChI_3D	1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18-,19+,20+,21+,22+,23-,24-,25+,26+,27-/m0/s1
AuxInfo	1/0/N:24,25,26,27,1,2,3,4,5,7,6,8,9,10,11,12,18,19,13,14,15,16,20,17,21,22,23,28,29/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;;s2;s6;s7;;;s3s4;s5;s6s14;s11s14;;s7s12;s17;s11s17;s8s13s15;s9s16s17;s10s19;s18;s19;s21;s22;s12s23;s20s23;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-8.6518,-4.262,0;-8.6467,-3.2544,0;-7.7865,-4.7675,0;-6.0452,-4.7792,0;-5.1676,-4.2826,0;-6.0259,-1.751,0;-.004,-1.0047,0;-7.7764,-2.7522,0;-5.1399,-1.2564,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-.8702,.5038,0;-6.9114,-4.2723,0;-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;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-1.7445,.0029,0;-1.76,-2.013,0;-8.8252,-4.731,0;-9.1438,-4.1727,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-5.456,-.869,0;-4.8135,-.8776,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-1.1906,.8877,0;-.5481,.8862,0;-6.4769,-4.0248,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-3.0007,-1.0783,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-3.1694,-1.9745,0;-3.7701,-2.774,0;-3.07,-2.6746,0;
Duplicates	ChEBI20675_s0;ChEBI26745_s0;ChEBI35535;ChEBI35537;ChEBI35538_s0;ChEBI35539;ChEBI74686
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20675_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20675_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20675_s0.sdf