CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05450 (5444)

Formula C₂₇H₄₄O₃

MW 416.64

InChIKey GMBQZIIUCVWOCD-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 6.47

logP 5.7938

PSA 38.69

MR 122.069

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.9925

PM7_Total_Energy_ev -4798.39314

PM7_Electronic_Energy_ev -49794.58477

PM7_Dipole_Debye 2.22256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.758

PM7_LUMO_Energy_ev 2.406

PM7_COSMO_Area_square_ang 420.72

PM7_COSMO_Volue_cubic_ang 547.45

PM7_Electron_Affinity_ev -2.406

PM7_Ionization_Energy_ev 9.758

PM7_Energy_Gap_ev 12.164

PM7_Global_Hardness_ev 6.082

PM7_Global_Softness_ev 0.1644195988161789

PM7_Chemical_Potential_ev -3.676

PM7_Electronigativity_ev 3.676

PM7_Back_Donation_Energy_ev -1.5205

PM7_Electrophilicity_ev 1.1108990463663269

OPENEYE_Name (1~{R},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},16~{S},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]-16-ol

SMILES C1CC2C(CCC3(C2CC4C3C(C5(O4)CCC(CO5)C)C)C)C6(C1CC(CC6)O)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)CC[C@@H](C3)O)C

InChI 1/C27H44O3/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/h16-24,28H,5-15H2,1-4H3

InChI_3D 1S/C27H44O3/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/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

AuxInfo 1/0/N:24,25,26,27,1,2,4,5,3,7,6,8,10,9,11,17,18,12,20,13,14,15,19,16,21,22,23,30,28,29/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s5;s4;;;;s1s10;s2;s3s13;s9s13;;s4s11;s16;s9s16;s5s10;s7s12s14;s6s15s16;s8s18;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:-6.0452,-4.7792,0;-5.1676,-4.2826,0;-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-5.1399,-1.2564,0;-7.7764,-2.7522,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-7.7865,-4.7675,0;-.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;-8.6518,-4.262,0;-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;-9.2587,-5.9034,0;-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;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-5.456,-.869,0;-4.8135,-.8776,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-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;-9.1438,-4.1727,0;.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;-3.7701,-2.774,0;-3.1694,-1.9745,0;-3.07,-2.6746,0;-9.7515,-5.9877,0;

Duplicates DB05450;DB16928

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05450.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05450.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05450.sdf

Formula	C₂₇H₄₄O₃
MW	416.64
InChIKey	GMBQZIIUCVWOCD-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	6.47
logP	5.7938
PSA	38.69
MR	122.069
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.9925
PM7_Total_Energy_ev	-4798.39314
PM7_Electronic_Energy_ev	-49794.58477
PM7_Dipole_Debye	2.22256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.758
PM7_LUMO_Energy_ev	2.406
PM7_COSMO_Area_square_ang	420.72
PM7_COSMO_Volue_cubic_ang	547.45
PM7_Electron_Affinity_ev	-2.406
PM7_Ionization_Energy_ev	9.758
PM7_Energy_Gap_ev	12.164
PM7_Global_Hardness_ev	6.082
PM7_Global_Softness_ev	0.1644195988161789
PM7_Chemical_Potential_ev	-3.676
PM7_Electronigativity_ev	3.676
PM7_Back_Donation_Energy_ev	-1.5205
PM7_Electrophilicity_ev	1.1108990463663269
OPENEYE_Name	(1~{R},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},16~{S},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]-16-ol
SMILES	C1CC2C(CCC3(C2CC4C3C(C5(O4)CCC(CO5)C)C)C)C6(C1CC(CC6)O)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)CC[C@@H](C3)O)C
InChI	1/C27H44O3/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/h16-24,28H,5-15H2,1-4H3
InChI_3D	1S/C27H44O3/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/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
AuxInfo	1/0/N:24,25,26,27,1,2,4,5,3,7,6,8,10,9,11,17,18,12,20,13,14,15,19,16,21,22,23,30,28,29/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s5;s4;;;;s1s10;s2;s3s13;s9s13;;s4s11;s16;s9s16;s5s10;s7s12s14;s6s15s16;s8s18;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:-6.0452,-4.7792,0;-5.1676,-4.2826,0;-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-5.1399,-1.2564,0;-7.7764,-2.7522,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-7.7865,-4.7675,0;-.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;-8.6518,-4.262,0;-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;-9.2587,-5.9034,0;-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;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-5.456,-.869,0;-4.8135,-.8776,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-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;-9.1438,-4.1727,0;.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;-3.7701,-2.774,0;-3.1694,-1.9745,0;-3.07,-2.6746,0;-9.7515,-5.9877,0;
Duplicates	DB05450;DB16928
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05450.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05450.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05450.sdf