CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13640 (11416)

Formula C₃₂H₄₈O₅

MW 512.73

InChIKey FTQDJVZNPJRVPG-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.78

logP 6.9834

PSA 80.67

MR 146.591

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.44224

PM7_Total_Energy_ev -6057.39152

PM7_Electronic_Energy_ev -67914.91152

PM7_Dipole_Debye 6.64159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.464

PM7_LUMO_Energy_ev 0.105

PM7_COSMO_Area_square_ang 479.31

PM7_COSMO_Volue_cubic_ang 656.03

PM7_Electron_Affinity_ev -0.105

PM7_Ionization_Energy_ev 9.464

PM7_Energy_Gap_ev 9.569

PM7_Global_Hardness_ev 4.7845

PM7_Global_Softness_ev 0.20900825582610513

PM7_Chemical_Potential_ev -4.6795

PM7_Electronigativity_ev 4.6795

PM7_Back_Donation_Energy_ev -1.196125

PM7_Electrophilicity_ev 2.2884021580102414

OPENEYE_Name (2~{S},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{S},14~{b}~{R})-10-acetoxy-2,4~{a},6~{a},6~{b},9,9,12~{a}-heptamethyl-13-oxo-3,4,5,6,6~{a},7,8,8~{a},10,11,12,14~{b}-dodecahydro-1~{H}-picene-2-carboxylic acid

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1=O)(CCC(C5(C)C)OC(=O)C)C)C)C)C)(C(=O)O)C

Canonical_SMILES CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C

InChI 1/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/f/h35H

InChI_3D 1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1

AuxInfo 1/1/N:25,31,32,28,27,29,26,30,6,7,11,10,13,9,12,8,1,14,5,2,15,3,17,18,16,4,24,21,20,22,19,23,35,33,34,36,37/E:(2,3)(35,36)/F:25,31,32,28,27,29,26,30,6,7,11,10,13,9,12,8,1,14,5,2,15,3,17,18,16,4,24,21,20,22,19,23,35,33,36,34,37/E:(2,3)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;s6;s7;s8;s9;;s2s14;s3;s6;s7;s2s8;s4s9s14;s12s13s15;s11s16s17;s10s16s19;s17s18;s5;s19;s20;s21;s22;s23;s24;s24;d3;d4;d5;s4;s5s18;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s36;/rC:2.6401,2.5522,0;2.6493,1.5422,0;3.5105,3.0678,0;-1.722,.7214,0;8.5605,5.9328,0;6.1565,1.5628,0;6.1179,4.5898,0;3.5418,.0098,0;;5.281,1.0517,0;5.2574,4.0777,0;2.6562,-.5039,0;.8855,-.5114,0;.8832,1.536,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;6.9982,4.0965,0;3.5317,1.0396,0;.0015,1.0247,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;7.0072,3.0915,0;8.8916,6.8763,0;3.524,2.0396,0;-.5983,2.6687,0;.9027,.5026,0;3.7452,3.9389,0;5.2662,2.057,0;8.7278,3.411,0;7.6207,1.4526,0;3.4996,4.0677,0;-2.3645,1.4877,0;9.212,5.1742,0;-2.0644,-.2182,0;7.5777,5.7478,0;2.2046,2.7978,0;6.648,1.6547,0;6.3311,1.0943,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;-.1713,-.4697,0;-.4923,.0873,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;2.9784,-.8863,0;2.3356,-.8876,0;1.2081,-.8934,0;.5647,-.8949,0;.5608,1.9182,0;1.2033,1.9201,0;2.2028,.7804,0;4.833,2.3197,0;6.1389,3.082,0;7.4915,4.0147,0;9.3634,6.7107,0;8.4198,7.0419,0;9.0572,7.3481,0;3.024,2.0357,0;3.5201,2.5396,0;4.024,2.0434,0;-.1286,2.8401,0;-.7697,3.1384,0;-1.068,2.4973,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;3.4991,3.5037,0;3.9913,4.3742,0;3.3099,4.185,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;8.8191,2.9194,0;8.6365,3.9026,0;9.2194,3.5022,0;7.1525,1.2773,0;8.089,1.6279,0;7.796,.9843,0;-2.5568,-.3048,0;

Duplicates DB13640

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13640.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13640.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13640.sdf

Formula	C₃₂H₄₈O₅
MW	512.73
InChIKey	FTQDJVZNPJRVPG-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.78
logP	6.9834
PSA	80.67
MR	146.591
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.44224
PM7_Total_Energy_ev	-6057.39152
PM7_Electronic_Energy_ev	-67914.91152
PM7_Dipole_Debye	6.64159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.464
PM7_LUMO_Energy_ev	0.105
PM7_COSMO_Area_square_ang	479.31
PM7_COSMO_Volue_cubic_ang	656.03
PM7_Electron_Affinity_ev	-0.105
PM7_Ionization_Energy_ev	9.464
PM7_Energy_Gap_ev	9.569
PM7_Global_Hardness_ev	4.7845
PM7_Global_Softness_ev	0.20900825582610513
PM7_Chemical_Potential_ev	-4.6795
PM7_Electronigativity_ev	4.6795
PM7_Back_Donation_Energy_ev	-1.196125
PM7_Electrophilicity_ev	2.2884021580102414
OPENEYE_Name	(2~{S},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{S},14~{b}~{R})-10-acetoxy-2,4~{a},6~{a},6~{b},9,9,12~{a}-heptamethyl-13-oxo-3,4,5,6,6~{a},7,8,8~{a},10,11,12,14~{b}-dodecahydro-1~{H}-picene-2-carboxylic acid
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1=O)(CCC(C5(C)C)OC(=O)C)C)C)C)C)(C(=O)O)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C
InChI	1/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/f/h35H
InChI_3D	1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1
AuxInfo	1/1/N:25,31,32,28,27,29,26,30,6,7,11,10,13,9,12,8,1,14,5,2,15,3,17,18,16,4,24,21,20,22,19,23,35,33,34,36,37/E:(2,3)(35,36)/F:25,31,32,28,27,29,26,30,6,7,11,10,13,9,12,8,1,14,5,2,15,3,17,18,16,4,24,21,20,22,19,23,35,33,36,34,37/E:(2,3)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;s6;s7;s8;s9;;s2s14;s3;s6;s7;s2s8;s4s9s14;s12s13s15;s11s16s17;s10s16s19;s17s18;s5;s19;s20;s21;s22;s23;s24;s24;d3;d4;d5;s4;s5s18;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s36;/rC:2.6401,2.5522,0;2.6493,1.5422,0;3.5105,3.0678,0;-1.722,.7214,0;8.5605,5.9328,0;6.1565,1.5628,0;6.1179,4.5898,0;3.5418,.0098,0;;5.281,1.0517,0;5.2574,4.0777,0;2.6562,-.5039,0;.8855,-.5114,0;.8832,1.536,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;6.9982,4.0965,0;3.5317,1.0396,0;.0015,1.0247,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;7.0072,3.0915,0;8.8916,6.8763,0;3.524,2.0396,0;-.5983,2.6687,0;.9027,.5026,0;3.7452,3.9389,0;5.2662,2.057,0;8.7278,3.411,0;7.6207,1.4526,0;3.4996,4.0677,0;-2.3645,1.4877,0;9.212,5.1742,0;-2.0644,-.2182,0;7.5777,5.7478,0;2.2046,2.7978,0;6.648,1.6547,0;6.3311,1.0943,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;-.1713,-.4697,0;-.4923,.0873,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;2.9784,-.8863,0;2.3356,-.8876,0;1.2081,-.8934,0;.5647,-.8949,0;.5608,1.9182,0;1.2033,1.9201,0;2.2028,.7804,0;4.833,2.3197,0;6.1389,3.082,0;7.4915,4.0147,0;9.3634,6.7107,0;8.4198,7.0419,0;9.0572,7.3481,0;3.024,2.0357,0;3.5201,2.5396,0;4.024,2.0434,0;-.1286,2.8401,0;-.7697,3.1384,0;-1.068,2.4973,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;3.4991,3.5037,0;3.9913,4.3742,0;3.3099,4.185,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;8.8191,2.9194,0;8.6365,3.9026,0;9.2194,3.5022,0;7.1525,1.2773,0;8.089,1.6279,0;7.796,.9843,0;-2.5568,-.3048,0;
Duplicates	DB13640
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13640.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13640.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13640.sdf