CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13014_t0 (10779)

Formula C₃₀H₁₆O₈

MW 504.45

InChIKey BTXNYTINYBABQR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 38

Number_Rings 8

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 0.78

logP 5.3918

PSA 155.52

MR 142.907

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.72219

PM7_Total_Energy_ev -6263.92768

PM7_Electronic_Energy_ev -58672.45523

PM7_Dipole_Debye 0.0494

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.574

PM7_LUMO_Energy_ev -2.535

PM7_COSMO_Area_square_ang 406.14

PM7_COSMO_Volue_cubic_ang 503.41

PM7_Electron_Affinity_ev 2.535

PM7_Ionization_Energy_ev 8.574

PM7_Energy_Gap_ev 6.039

PM7_Global_Hardness_ev 3.0195

PM7_Global_Softness_ev 0.3311806590495115

PM7_Chemical_Potential_ev -5.5545

PM7_Electronigativity_ev 5.5545

PM7_Back_Donation_Energy_ev -0.754875

PM7_Electrophilicity_ev 5.108870715350224

OPENEYE_Name 5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-octacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{4,25}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,21,23,25-tridecaene-9,20-dione

SMILES c1c(c2c3c4c5c6c2c(cc(c6c(=O)c7c5c(c8c4c(c(cc8O)O)c(=O)c3c1O)c(cc7O)O)O)C)C

Canonical_SMILES Oc1cc(C)c2c3c1C(=O)c1c(O)cc(c4c1c3c1c3c2c(C)cc(c3C(=O)c2c1c4c(O)cc2O)O)O

InChI 1/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3

InChI_3D 1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3

AuxInfo 1/0/N:29,30,1,2,3,4,19,20,21,22,23,24,25,26,11,12,13,14,15,16,17,18,7,8,9,10,5,6,27,28,33,34,35,36,37,38,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;;d5;s5;s6;s5;s6;d7;d8s11;d9;d10s13;s7;s8;s9;s10;d1s11;d2s12;s1d15;s2d16;d3s13;d4s14;s3d17;s4d18;s15s17;s16s18;s19;s20;d27;d28;s21;s22;s23;s24;s25;s26;s1;s2;s3;s4;s29;s29;s29;s30;s30;s30;s33;s34;s35;s36;s37;s38;/rC:;.0198,-4.0519,0;5.274,.0275,0;5.246,-4.0213,0;2.6389,-1.5105,0;2.6298,-2.5343,0;1.7577,-1.0133,0;1.7662,-3.0389,0;3.509,-.9977,0;3.5009,-3.0288,0;.8818,-1.5251,0;.8898,-2.5343,0;4.3889,-1.5032,0;4.3624,-2.521,0;1.7568,.0044,0;1.768,-4.0444,0;3.5125,.0129,0;3.5067,-4.0342,0;-.0014,-1.0185,0;.0175,-3.041,0;.8763,.508,0;.902,-4.554,0;5.2834,-.9974,0;5.2352,-3.0121,0;4.3881,.5274,0;4.3789,-4.5298,0;2.6313,.5142,0;2.6384,-4.5434,0;-.8671,-1.5191,0;-.8498,-2.5431,0;2.626,1.5142,0;2.6433,-5.5434,0;.8734,1.508,0;.9092,-5.554,0;6.1495,-1.4973,0;6.0957,-2.5027,0;4.3794,1.5274,0;4.3857,-5.5298,0;-.4331,.2499,0;-.4122,-4.3037,0;5.7046,.2816,0;5.6812,-4.2675,0;-.6168,-1.952,0;-1.1174,-1.0863,0;-1.2999,-1.7694,0;-.6008,-2.1095,0;-1.0987,-2.9768,0;-1.2834,-2.2942,0;.4397,1.7567,0;1.344,-5.8008,0;6.5825,-1.2473,0;6.5314,-2.748,0;3.9442,1.7736,0;4.8204,-5.7768,0;

Duplicates DB13014_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13014_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13014_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13014_t0.sdf

Formula	C₃₀H₁₆O₈
MW	504.45
InChIKey	BTXNYTINYBABQR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	38
Number_Rings	8
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	0.78
logP	5.3918
PSA	155.52
MR	142.907
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.72219
PM7_Total_Energy_ev	-6263.92768
PM7_Electronic_Energy_ev	-58672.45523
PM7_Dipole_Debye	0.0494
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.574
PM7_LUMO_Energy_ev	-2.535
PM7_COSMO_Area_square_ang	406.14
PM7_COSMO_Volue_cubic_ang	503.41
PM7_Electron_Affinity_ev	2.535
PM7_Ionization_Energy_ev	8.574
PM7_Energy_Gap_ev	6.039
PM7_Global_Hardness_ev	3.0195
PM7_Global_Softness_ev	0.3311806590495115
PM7_Chemical_Potential_ev	-5.5545
PM7_Electronigativity_ev	5.5545
PM7_Back_Donation_Energy_ev	-0.754875
PM7_Electrophilicity_ev	5.108870715350224
OPENEYE_Name	5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-octacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{4,25}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,21,23,25-tridecaene-9,20-dione
SMILES	c1c(c2c3c4c5c6c2c(cc(c6c(=O)c7c5c(c8c4c(c(cc8O)O)c(=O)c3c1O)c(cc7O)O)O)C)C
Canonical_SMILES	Oc1cc(C)c2c3c1C(=O)c1c(O)cc(c4c1c3c1c3c2c(C)cc(c3C(=O)c2c1c4c(O)cc2O)O)O
InChI	1/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3
InChI_3D	1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3
AuxInfo	1/0/N:29,30,1,2,3,4,19,20,21,22,23,24,25,26,11,12,13,14,15,16,17,18,7,8,9,10,5,6,27,28,33,34,35,36,37,38,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;;d5;s5;s6;s5;s6;d7;d8s11;d9;d10s13;s7;s8;s9;s10;d1s11;d2s12;s1d15;s2d16;d3s13;d4s14;s3d17;s4d18;s15s17;s16s18;s19;s20;d27;d28;s21;s22;s23;s24;s25;s26;s1;s2;s3;s4;s29;s29;s29;s30;s30;s30;s33;s34;s35;s36;s37;s38;/rC:;.0198,-4.0519,0;5.274,.0275,0;5.246,-4.0213,0;2.6389,-1.5105,0;2.6298,-2.5343,0;1.7577,-1.0133,0;1.7662,-3.0389,0;3.509,-.9977,0;3.5009,-3.0288,0;.8818,-1.5251,0;.8898,-2.5343,0;4.3889,-1.5032,0;4.3624,-2.521,0;1.7568,.0044,0;1.768,-4.0444,0;3.5125,.0129,0;3.5067,-4.0342,0;-.0014,-1.0185,0;.0175,-3.041,0;.8763,.508,0;.902,-4.554,0;5.2834,-.9974,0;5.2352,-3.0121,0;4.3881,.5274,0;4.3789,-4.5298,0;2.6313,.5142,0;2.6384,-4.5434,0;-.8671,-1.5191,0;-.8498,-2.5431,0;2.626,1.5142,0;2.6433,-5.5434,0;.8734,1.508,0;.9092,-5.554,0;6.1495,-1.4973,0;6.0957,-2.5027,0;4.3794,1.5274,0;4.3857,-5.5298,0;-.4331,.2499,0;-.4122,-4.3037,0;5.7046,.2816,0;5.6812,-4.2675,0;-.6168,-1.952,0;-1.1174,-1.0863,0;-1.2999,-1.7694,0;-.6008,-2.1095,0;-1.0987,-2.9768,0;-1.2834,-2.2942,0;.4397,1.7567,0;1.344,-5.8008,0;6.5825,-1.2473,0;6.5314,-2.748,0;3.9442,1.7736,0;4.8204,-5.7768,0;
Duplicates	DB13014_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13014_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13014_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13014_t0.sdf