CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3863 (1528)

Formula C₂₇H₄₂O₄

MW 430.63

InChIKey XLHFBXMTUNORSV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 4.6847

PSA 58.92

MR 122.757

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.71728

PM7_Total_Energy_ev -5065.66875

PM7_Electronic_Energy_ev -52352.01687

PM7_Dipole_Debye 1.27376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.874

PM7_LUMO_Energy_ev 0.959

PM7_COSMO_Area_square_ang 421.29

PM7_COSMO_Volue_cubic_ang 553.69

PM7_Electron_Affinity_ev -0.959

PM7_Ionization_Energy_ev 9.874

PM7_Energy_Gap_ev 10.833

PM7_Global_Hardness_ev 5.4165

PM7_Global_Softness_ev 0.18462106526354657

PM7_Chemical_Potential_ev -4.4575

PM7_Electronigativity_ev 4.4575

PM7_Back_Donation_Energy_ev -1.354125

PM7_Electrophilicity_ev 1.8341462429613218

OPENEYE_Name (1~{S},2~{S},4~{S},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},14~{R},16~{R},18~{R})-7,9,13-trimethyl-5'-methylene-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-14,16-diol

SMILES C1(=C)CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(C(CC(C6)O)O)C)C)C)OC1

Canonical_SMILES O[C@H]1C[C@@H](O)[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@]2(O1)CCC(=C)CO2)C)C

InChI 1/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h16-24,28-29H,1,5-14H2,2-4H3

InChI_3D 1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h16-24,28-29H,1,5-14H2,2-4H3/t16-,17+,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1

AuxInfo 1/0/N:2,25,26,27,6,7,3,8,9,5,11,12,10,4,1,18,13,20,14,15,16,19,21,17,22,23,24,30,31,28,29/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s3;;s6;;s8;;;;s6s11;s7;s8s14;s10s14;;s17;s10s17;s11s12;s12;s9s16s17;s13s15s21;s5s18;s18;s22;s23;s4s24;s19s24;s20;s21;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;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s31;/rC:;.8673,.4978,0;-.004,-1.0047,0;-.8702,.5038,0;-.8706,-1.5038,0;-6.0452,-4.7792,0;-5.1676,-4.2826,0;-6.0259,-1.751,0;-5.1399,-1.2564,0;-3.3293,-3.112,0;-7.7865,-4.7675,0;-8.6467,-3.2544,0;-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;-8.6518,-4.262,0;-7.7764,-2.7522,0;-4.2692,-1.7735,0;-6.9055,-3.2632,0;-1.7408,-1,0;-3.5491,-.1556,0;-3.4698,-2.3742,0;-7.7747,-3.7576,0;-1.7445,.0029,0;-1.76,-2.013,0;-9.2587,-5.9034,0;-8.8979,-1.4088,0;.8686,.9978,0;1.2997,.2466,0;.4887,-.9194,0;.1661,-1.4749,0;-1.1906,.8877,0;-.5481,.8862,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-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;-5.456,-.869,0;-4.8135,-.8776,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-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;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-7.4532,-2.3707,0;-3.8074,-.5837,0;-3.2907,.2725,0;-3.9772,.1027,0;-3.7701,-2.774,0;-3.1694,-1.9745,0;-3.07,-2.6746,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-9.7515,-5.9877,0;-8.7257,-.9394,0;

Duplicates ChEBI3863;ChEBI178588

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3863.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3863.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3863.sdf

Formula	C₂₇H₄₂O₄
MW	430.63
InChIKey	XLHFBXMTUNORSV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	4.6847
PSA	58.92
MR	122.757
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.71728
PM7_Total_Energy_ev	-5065.66875
PM7_Electronic_Energy_ev	-52352.01687
PM7_Dipole_Debye	1.27376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.874
PM7_LUMO_Energy_ev	0.959
PM7_COSMO_Area_square_ang	421.29
PM7_COSMO_Volue_cubic_ang	553.69
PM7_Electron_Affinity_ev	-0.959
PM7_Ionization_Energy_ev	9.874
PM7_Energy_Gap_ev	10.833
PM7_Global_Hardness_ev	5.4165
PM7_Global_Softness_ev	0.18462106526354657
PM7_Chemical_Potential_ev	-4.4575
PM7_Electronigativity_ev	4.4575
PM7_Back_Donation_Energy_ev	-1.354125
PM7_Electrophilicity_ev	1.8341462429613218
OPENEYE_Name	(1~{S},2~{S},4~{S},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},14~{R},16~{R},18~{R})-7,9,13-trimethyl-5'-methylene-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-14,16-diol
SMILES	C1(=C)CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(C(CC(C6)O)O)C)C)C)OC1
Canonical_SMILES	O[C@H]1C[C@@H](O)[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@]2(O1)CCC(=C)CO2)C)C
InChI	1/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h16-24,28-29H,1,5-14H2,2-4H3
InChI_3D	1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h16-24,28-29H,1,5-14H2,2-4H3/t16-,17+,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1
AuxInfo	1/0/N:2,25,26,27,6,7,3,8,9,5,11,12,10,4,1,18,13,20,14,15,16,19,21,17,22,23,24,30,31,28,29/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s3;;s6;;s8;;;;s6s11;s7;s8s14;s10s14;;s17;s10s17;s11s12;s12;s9s16s17;s13s15s21;s5s18;s18;s22;s23;s4s24;s19s24;s20;s21;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;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s31;/rC:;.8673,.4978,0;-.004,-1.0047,0;-.8702,.5038,0;-.8706,-1.5038,0;-6.0452,-4.7792,0;-5.1676,-4.2826,0;-6.0259,-1.751,0;-5.1399,-1.2564,0;-3.3293,-3.112,0;-7.7865,-4.7675,0;-8.6467,-3.2544,0;-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;-8.6518,-4.262,0;-7.7764,-2.7522,0;-4.2692,-1.7735,0;-6.9055,-3.2632,0;-1.7408,-1,0;-3.5491,-.1556,0;-3.4698,-2.3742,0;-7.7747,-3.7576,0;-1.7445,.0029,0;-1.76,-2.013,0;-9.2587,-5.9034,0;-8.8979,-1.4088,0;.8686,.9978,0;1.2997,.2466,0;.4887,-.9194,0;.1661,-1.4749,0;-1.1906,.8877,0;-.5481,.8862,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-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;-5.456,-.869,0;-4.8135,-.8776,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-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;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-7.4532,-2.3707,0;-3.8074,-.5837,0;-3.2907,.2725,0;-3.9772,.1027,0;-3.7701,-2.774,0;-3.1694,-1.9745,0;-3.07,-2.6746,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-9.7515,-5.9877,0;-8.7257,-.9394,0;
Duplicates	ChEBI3863;ChEBI178588
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3863.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3863.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3863.sdf