CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13089 (10849)

Formula C₃₀H₄₆O₄

MW 470.69

InChIKey MPDGHEJMBKOTSU-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.08

logP 6.4126

PSA 74.6

MR 136.854

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.7197

PM7_Total_Energy_ev -5489.02715

PM7_Electronic_Energy_ev -60677.75299

PM7_Dipole_Debye 6.4394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.461

PM7_LUMO_Energy_ev 0.095

PM7_COSMO_Area_square_ang 437.65

PM7_COSMO_Volue_cubic_ang 607.87

PM7_Electron_Affinity_ev -0.095

PM7_Ionization_Energy_ev 9.461

PM7_Energy_Gap_ev 9.556

PM7_Global_Hardness_ev 4.778

PM7_Global_Softness_ev 0.2092925910422771

PM7_Chemical_Potential_ev -4.683

PM7_Electronigativity_ev 4.683

PM7_Back_Donation_Energy_ev -1.1945

PM7_Electrophilicity_ev 2.2949444328170783

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-hydroxy-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)O)C)C)C)C)(C(=O)O)C

Canonical_SMILES O=C1C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)O

InChI 1/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/f/h33H

InChI_3D 1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1

AuxInfo 1/1/N:29,30,26,25,27,24,28,5,6,10,9,12,8,11,7,1,13,2,14,3,16,17,15,4,23,20,19,21,18,22,31,34,32,33/E:(1,2)(33,34)/F:29,30,26,25,27,24,28,5,6,10,9,12,8,11,7,1,13,2,14,3,16,17,15,4,23,20,19,21,18,22,31,34,33,32/E:(1,2)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s5;s6;s7;s8;;s2s13;s3;s5;s6;s2s7;s4s8s13;s11s12s14;s10s15s16;s9s15s18;s16s17;s18;s19;s20;s21;s22;s23;s23;d3;d4;s4;s17;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s33;s34;/rC:2.6401,2.5522,0;2.6493,1.5422,0;3.5105,3.0678,0;-1.722,.7214,0;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;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;-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;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;8.0691,5.8403,0;

Duplicates DB13089

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13089.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13089.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13089.sdf

Formula	C₃₀H₄₆O₄
MW	470.69
InChIKey	MPDGHEJMBKOTSU-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.08
logP	6.4126
PSA	74.6
MR	136.854
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.7197
PM7_Total_Energy_ev	-5489.02715
PM7_Electronic_Energy_ev	-60677.75299
PM7_Dipole_Debye	6.4394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.461
PM7_LUMO_Energy_ev	0.095
PM7_COSMO_Area_square_ang	437.65
PM7_COSMO_Volue_cubic_ang	607.87
PM7_Electron_Affinity_ev	-0.095
PM7_Ionization_Energy_ev	9.461
PM7_Energy_Gap_ev	9.556
PM7_Global_Hardness_ev	4.778
PM7_Global_Softness_ev	0.2092925910422771
PM7_Chemical_Potential_ev	-4.683
PM7_Electronigativity_ev	4.683
PM7_Back_Donation_Energy_ev	-1.1945
PM7_Electrophilicity_ev	2.2949444328170783
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-hydroxy-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)O)C)C)C)C)(C(=O)O)C
Canonical_SMILES	O=C1C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)O
InChI	1/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/f/h33H
InChI_3D	1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1
AuxInfo	1/1/N:29,30,26,25,27,24,28,5,6,10,9,12,8,11,7,1,13,2,14,3,16,17,15,4,23,20,19,21,18,22,31,34,32,33/E:(1,2)(33,34)/F:29,30,26,25,27,24,28,5,6,10,9,12,8,11,7,1,13,2,14,3,16,17,15,4,23,20,19,21,18,22,31,34,33,32/E:(1,2)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s5;s6;s7;s8;;s2s13;s3;s5;s6;s2s7;s4s8s13;s11s12s14;s10s15s16;s9s15s18;s16s17;s18;s19;s20;s21;s22;s23;s23;d3;d4;s4;s17;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s33;s34;/rC:2.6401,2.5522,0;2.6493,1.5422,0;3.5105,3.0678,0;-1.722,.7214,0;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;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;-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;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;8.0691,5.8403,0;
Duplicates	DB13089
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13089.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13089.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13089.sdf