CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189088_s0 (103340)

Formula C₂₇H₄₄O₃

MW 416.64

InChIKey CJJOKDVDUOLPDI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 12

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 1

XLogP3 0

XLogP 6.91

logP 5.7938

PSA 38.69

MR 122.069

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.86881

PM7_Total_Energy_ev -4798.06092

PM7_Electronic_Energy_ev -51784.40514

PM7_Dipole_Debye 1.52619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.683

PM7_LUMO_Energy_ev 2.014

PM7_COSMO_Area_square_ang 406.27

PM7_COSMO_Volue_cubic_ang 545.24

PM7_Electron_Affinity_ev -2.014

PM7_Ionization_Energy_ev 9.683

PM7_Energy_Gap_ev 11.697

PM7_Global_Hardness_ev 5.8485

PM7_Global_Softness_ev 0.170984012994785

PM7_Chemical_Potential_ev -3.8345

PM7_Electronigativity_ev 3.8345

PM7_Back_Donation_Energy_ev -1.462125

PM7_Electrophilicity_ev 1.2570223347866973

OPENEYE_Name (1~{S},2~{R},3'~{S},4~{S},5'~{S},6~{R},7~{R},8~{R},9~{R},12~{R},13~{R},18~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-3'-ol

SMILES C1CCC2(C(C1)CCC3C2CCC4(C3CC5C4C(C6(O5)C(CC(CO6)C)O)C)C)C

Canonical_SMILES C[C@@H]1CO[C@@]2([C@H](C1)O)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/C27H44O3/c1-16-13-23(28)27(29-15-16)17(2)24-22(30-27)14-21-19-9-8-18-7-5-6-11-25(18,3)20(19)10-12-26(21,24)4/h16-24,28H,5-15H2,1-4H3

InChI_3D 1S/C27H44O3/c1-16-13-23(28)27(29-15-16)17(2)24-22(30-27)14-21-19-9-8-18-7-5-6-11-25(18,3)20(19)10-12-26(21,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+/m0/s1

AuxInfo 1/0/N:24,25,26,27,1,2,3,4,5,6,7,8,10,9,11,17,18,12,13,14,15,19,20,16,21,22,23,30,28,29/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;s2;s6;;;;s3s4;s5;s6s13;s9s13;;s10s11;s16;s9s16;s10;s7s12s14;s8s15s16;s18s20;s17;s18;s21;s22;s11s23;s19s23;s20;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;/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;-7.7764,-2.7522,0;-5.1399,-1.2564,0;-3.3293,-3.112,0;-.004,-1.0047,0;-.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;-.8706,-1.5038,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-3.5491,-.1556,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-1.7445,.0029,0;-1.76,-2.013,0;.2528,-2.8456,0;-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;-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;.4887,-.9194,0;.1661,-1.4749,0;-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;-1.1924,-1.8865,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-3.8074,-.5837,0;-3.2907,.2725,0;-3.9772,.1027,0;-7.5275,-4.1922,0;-8.2093,-4.0048,0;-8.0219,-3.323,0;-3.1694,-1.9745,0;-3.7701,-2.774,0;-3.07,-2.6746,0;.0813,-3.3153,0;

Duplicates ChEBI189088_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189088_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189088_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189088_s0.sdf

Formula	C₂₇H₄₄O₃
MW	416.64
InChIKey	CJJOKDVDUOLPDI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	12
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	1
XLogP3	0
XLogP	6.91
logP	5.7938
PSA	38.69
MR	122.069
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.86881
PM7_Total_Energy_ev	-4798.06092
PM7_Electronic_Energy_ev	-51784.40514
PM7_Dipole_Debye	1.52619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.683
PM7_LUMO_Energy_ev	2.014
PM7_COSMO_Area_square_ang	406.27
PM7_COSMO_Volue_cubic_ang	545.24
PM7_Electron_Affinity_ev	-2.014
PM7_Ionization_Energy_ev	9.683
PM7_Energy_Gap_ev	11.697
PM7_Global_Hardness_ev	5.8485
PM7_Global_Softness_ev	0.170984012994785
PM7_Chemical_Potential_ev	-3.8345
PM7_Electronigativity_ev	3.8345
PM7_Back_Donation_Energy_ev	-1.462125
PM7_Electrophilicity_ev	1.2570223347866973
OPENEYE_Name	(1~{S},2~{R},3'~{S},4~{S},5'~{S},6~{R},7~{R},8~{R},9~{R},12~{R},13~{R},18~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-3'-ol
SMILES	C1CCC2(C(C1)CCC3C2CCC4(C3CC5C4C(C6(O5)C(CC(CO6)C)O)C)C)C
Canonical_SMILES	C[C@@H]1CO[C@@]2([C@H](C1)O)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/C27H44O3/c1-16-13-23(28)27(29-15-16)17(2)24-22(30-27)14-21-19-9-8-18-7-5-6-11-25(18,3)20(19)10-12-26(21,24)4/h16-24,28H,5-15H2,1-4H3
InChI_3D	1S/C27H44O3/c1-16-13-23(28)27(29-15-16)17(2)24-22(30-27)14-21-19-9-8-18-7-5-6-11-25(18,3)20(19)10-12-26(21,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+/m0/s1
AuxInfo	1/0/N:24,25,26,27,1,2,3,4,5,6,7,8,10,9,11,17,18,12,13,14,15,19,20,16,21,22,23,30,28,29/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;s2;s6;;;;s3s4;s5;s6s13;s9s13;;s10s11;s16;s9s16;s10;s7s12s14;s8s15s16;s18s20;s17;s18;s21;s22;s11s23;s19s23;s20;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;/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;-7.7764,-2.7522,0;-5.1399,-1.2564,0;-3.3293,-3.112,0;-.004,-1.0047,0;-.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;-.8706,-1.5038,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-3.5491,-.1556,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-1.7445,.0029,0;-1.76,-2.013,0;.2528,-2.8456,0;-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;-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;.4887,-.9194,0;.1661,-1.4749,0;-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;-1.1924,-1.8865,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-3.8074,-.5837,0;-3.2907,.2725,0;-3.9772,.1027,0;-7.5275,-4.1922,0;-8.2093,-4.0048,0;-8.0219,-3.323,0;-3.1694,-1.9745,0;-3.7701,-2.774,0;-3.07,-2.6746,0;.0813,-3.3153,0;
Duplicates	ChEBI189088_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189088_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189088_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189088_s0.sdf