CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05263 (5383)

Formula C₃₃H₅₂O₄

MW 512.77

InChIKey VMOZFSWFUBLCNN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 94

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 11

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.71

logP 7.8451

PSA 44.76

MR 150.56

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.51936

PM7_Total_Energy_ev -5939.14926

PM7_Electronic_Energy_ev -63206.38618

PM7_Dipole_Debye 2.22815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev 1.118

PM7_COSMO_Area_square_ang 541.83

PM7_COSMO_Volue_cubic_ang 673.51

PM7_Electron_Affinity_ev -1.118

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 10.43

PM7_Global_Hardness_ev 5.215

PM7_Global_Softness_ev 0.19175455417066156

PM7_Chemical_Potential_ev -4.097

PM7_Electronigativity_ev 4.097

PM7_Back_Donation_Energy_ev -1.30375

PM7_Electrophilicity_ev 1.609339309683605

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

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

Canonical_SMILES CCCCCC(=O)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)CC[C@H](CO2)C)C)C1)C

InChI 1/C33H52O4/c1-6-7-8-9-29(34)36-24-13-15-31(4)23(18-24)10-11-25-26(31)14-16-32(5)27(25)19-28-30(32)22(3)33(37-28)17-12-21(2)20-35-33/h10,21-22,24-28,30H,6-9,11-20H2,1-5H3

InChI_3D 1S/C33H52O4/c1-6-7-8-9-29(34)36-24-13-15-31(4)23(18-24)10-11-25-26(31)14-16-32(5)27(25)19-28-30(32)22(3)33(37-28)17-12-21(2)20-35-33/h10,21-22,24-28,30H,6-9,11-20H2,1-5H3/t21-,22+,24+,25-,26+,27+,28+,30+,31+,32+,33-/m1/s1

AuxInfo 1/0/N:29,25,26,27,28,31,33,32,30,1,4,7,8,6,9,10,11,5,12,13,18,19,2,21,14,15,16,20,3,17,22,23,24,34,35,37,36/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;;s8;s6;s7;;;s4;s6s14;s12s14;;s7s13;s17;s12s17;s5s8;s2s9s15;s10s16s17;s11s19;s18;s19;s22;s23;;s3;s29;s30;s31s32;d3;s13s24;s20s24;s3s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;/rC:-6.0452,-4.7792,0;-6.9114,-4.2723,0;-10.2824,-4.8461,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-7.7764,-2.7522,0;-5.1399,-1.2564,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-.8702,.5038,0;-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;-15.2019,-3.9529,0;-11.2663,-4.6675,0;-14.218,-4.1315,0;-12.2502,-4.4888,0;-13.2341,-4.3102,0;-9.9451,-5.7875,0;-1.7445,.0029,0;-1.76,-2.013,0;-9.6357,-4.0834,0;-6.0488,-5.2792,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-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;-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;-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;-8.8252,-4.731,0;.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;-8.2093,-4.0048,0;-8.0219,-3.323,0;-3.1694,-1.9745,0;-3.7701,-2.774,0;-3.07,-2.6746,0;-15.1126,-3.4609,0;-15.2913,-4.4448,0;-15.6939,-3.8636,0;-11.3556,-5.1594,0;-11.177,-4.1755,0;-14.3074,-4.6235,0;-14.1287,-3.6396,0;-12.3395,-4.9808,0;-12.1609,-3.9969,0;-13.3234,-4.8021,0;-13.1448,-3.8182,0;

Duplicates DB05263

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05263.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05263.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05263.sdf

Formula	C₃₃H₅₂O₄
MW	512.77
InChIKey	VMOZFSWFUBLCNN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	94
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	11
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.71
logP	7.8451
PSA	44.76
MR	150.56
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.51936
PM7_Total_Energy_ev	-5939.14926
PM7_Electronic_Energy_ev	-63206.38618
PM7_Dipole_Debye	2.22815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	1.118
PM7_COSMO_Area_square_ang	541.83
PM7_COSMO_Volue_cubic_ang	673.51
PM7_Electron_Affinity_ev	-1.118
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	10.43
PM7_Global_Hardness_ev	5.215
PM7_Global_Softness_ev	0.19175455417066156
PM7_Chemical_Potential_ev	-4.097
PM7_Electronigativity_ev	4.097
PM7_Back_Donation_Energy_ev	-1.30375
PM7_Electrophilicity_ev	1.609339309683605
OPENEYE_Name	[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydropyran]-16-yl] hexanoate
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(CO6)C)C)C)C)OC(=O)CCCCC
Canonical_SMILES	CCCCCC(=O)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)CC[C@H](CO2)C)C)C1)C
InChI	1/C33H52O4/c1-6-7-8-9-29(34)36-24-13-15-31(4)23(18-24)10-11-25-26(31)14-16-32(5)27(25)19-28-30(32)22(3)33(37-28)17-12-21(2)20-35-33/h10,21-22,24-28,30H,6-9,11-20H2,1-5H3
InChI_3D	1S/C33H52O4/c1-6-7-8-9-29(34)36-24-13-15-31(4)23(18-24)10-11-25-26(31)14-16-32(5)27(25)19-28-30(32)22(3)33(37-28)17-12-21(2)20-35-33/h10,21-22,24-28,30H,6-9,11-20H2,1-5H3/t21-,22+,24+,25-,26+,27+,28+,30+,31+,32+,33-/m1/s1
AuxInfo	1/0/N:29,25,26,27,28,31,33,32,30,1,4,7,8,6,9,10,11,5,12,13,18,19,2,21,14,15,16,20,3,17,22,23,24,34,35,37,36/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;;s8;s6;s7;;;s4;s6s14;s12s14;;s7s13;s17;s12s17;s5s8;s2s9s15;s10s16s17;s11s19;s18;s19;s22;s23;;s3;s29;s30;s31s32;d3;s13s24;s20s24;s3s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;/rC:-6.0452,-4.7792,0;-6.9114,-4.2723,0;-10.2824,-4.8461,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-7.7764,-2.7522,0;-5.1399,-1.2564,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-.8702,.5038,0;-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;-15.2019,-3.9529,0;-11.2663,-4.6675,0;-14.218,-4.1315,0;-12.2502,-4.4888,0;-13.2341,-4.3102,0;-9.9451,-5.7875,0;-1.7445,.0029,0;-1.76,-2.013,0;-9.6357,-4.0834,0;-6.0488,-5.2792,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-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;-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;-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;-8.8252,-4.731,0;.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;-8.2093,-4.0048,0;-8.0219,-3.323,0;-3.1694,-1.9745,0;-3.7701,-2.774,0;-3.07,-2.6746,0;-15.1126,-3.4609,0;-15.2913,-4.4448,0;-15.6939,-3.8636,0;-11.3556,-5.1594,0;-11.177,-4.1755,0;-14.3074,-4.6235,0;-14.1287,-3.6396,0;-12.3395,-4.9808,0;-12.1609,-3.9969,0;-13.3234,-4.8021,0;-13.1448,-3.8182,0;
Duplicates	DB05263
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05263.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05263.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05263.sdf