CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14037 (11776)

Formula C₃₀H₄₈O₆

MW 504.71

InChIKey PRAUVHZJPXOEIF-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 2.99

logP 4.0035

PSA 118.22

MR 140.399

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.16261

PM7_Total_Energy_ev -6106.07649

PM7_Electronic_Energy_ev -69037.35075

PM7_Dipole_Debye 3.24222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev 1.009

PM7_COSMO_Area_square_ang 450.44

PM7_COSMO_Volue_cubic_ang 634.81

PM7_Electron_Affinity_ev -1.009

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 10.198

PM7_Global_Hardness_ev 5.099

PM7_Global_Softness_ev 0.19611688566385566

PM7_Chemical_Potential_ev -4.09

PM7_Electronigativity_ev 4.09

PM7_Back_Donation_Energy_ev -1.27475

PM7_Electrophilicity_ev 1.640331437536772

OPENEYE_Name (1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{R},8~{a}~{R},9~{R},10~{R},11~{R},12~{a}~{R},14~{b}~{S})-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6~{a},6~{b},9,12~{a}-hexamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carboxylic acid

SMILES C1=C2C3C(C(CCC3(CCC2(C4(CC(C5C(C4C1)(CC(C(C5(C)CO)O)O)C)O)C)C)C(=O)O)C)C

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

InChI 1/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/f/h35H

InChI_3D 1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1

AuxInfo 1/1/N:24,25,27,29,26,28,1,4,5,7,6,8,10,9,30,14,15,2,16,17,12,11,13,18,3,21,23,19,22,20,36,33,34,35,31,32/E:(35,36)/F:24,25,27,29,26,28,1,4,5,7,6,8,10,9,30,14,15,2,16,17,12,11,13,18,3,21,23,19,22,20,36,33,34,35,32,31/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s5;s6;;;s2;s4;;s5;s11s14;s9s13;s10;s17;s2s6;s3s7s8s11;s10s12s13;s9s12s19;s13s18;s14;s15;s19;s21;s22;s23;s23;d3;s3;s16;s17;s18;s30;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s32;s33;s34;s35;s36;/rC:2.6401,2.5522,0;2.6493,1.5422,0;1.7763,-1.7449,0;3.5105,3.0678,0;;3.5418,.0098,0;.8855,-.5114,0;2.6562,-.5039,0;5.281,1.0517,0;5.2574,4.0777,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;.0015,1.0247,0;.8832,1.536,0;6.1565,1.5628,0;6.1179,4.5898,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;7.0072,3.0915,0;-1.722,.7214,0;1.5234,2.3042,0;3.524,2.0396,0;6.1298,3.586,0;5.2662,2.057,0;7.3578,2.155,0;8.7278,3.411,0;.912,-2.2479,0;2.6441,-2.2419,0;6.7674,-.0771,0;4.9756,5.9155,0;7.5777,5.7478,0;9.711,3.5935,0;2.2046,2.7978,0;3.1849,3.4473,0;3.8278,3.4543,0;-.1713,-.4697,0;-.4923,.0873,0;4.0336,.1002,0;3.715,-.4593,0;1.2081,-.8934,0;.5647,-.8949,0;2.9784,-.8863,0;2.3356,-.8876,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;-.1699,1.4944,0;.5608,1.9182,0;6.648,1.6547,0;6.4343,4.977,0;7.4915,4.0147,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2145,.6347,0;1.9075,1.9841,0;1.1393,2.6243,0;1.8435,2.6883,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;5.8757,4.0166,0;6.3839,3.1554,0;6.5604,3.8401,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;7.826,2.3303,0;6.8895,1.9797,0;7.5331,1.6867,0;8.6365,3.9026,0;8.8191,2.9194,0;2.6458,-2.7419,0;7.2605,-.1602,0;5.1404,6.3876,0;8.0691,5.8403,0;9.8777,4.0649,0;

Duplicates DB14037

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14037.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14037.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14037.sdf

Formula	C₃₀H₄₈O₆
MW	504.71
InChIKey	PRAUVHZJPXOEIF-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	2.99
logP	4.0035
PSA	118.22
MR	140.399
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.16261
PM7_Total_Energy_ev	-6106.07649
PM7_Electronic_Energy_ev	-69037.35075
PM7_Dipole_Debye	3.24222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	1.009
PM7_COSMO_Area_square_ang	450.44
PM7_COSMO_Volue_cubic_ang	634.81
PM7_Electron_Affinity_ev	-1.009
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	10.198
PM7_Global_Hardness_ev	5.099
PM7_Global_Softness_ev	0.19611688566385566
PM7_Chemical_Potential_ev	-4.09
PM7_Electronigativity_ev	4.09
PM7_Back_Donation_Energy_ev	-1.27475
PM7_Electrophilicity_ev	1.640331437536772
OPENEYE_Name	(1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{R},8~{a}~{R},9~{R},10~{R},11~{R},12~{a}~{R},14~{b}~{S})-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6~{a},6~{b},9,12~{a}-hexamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carboxylic acid
SMILES	C1=C2C3C(C(CCC3(CCC2(C4(CC(C5C(C4C1)(CC(C(C5(C)CO)O)O)C)O)C)C)C(=O)O)C)C
Canonical_SMILES	OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C
InChI	1/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/f/h35H
InChI_3D	1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1
AuxInfo	1/1/N:24,25,27,29,26,28,1,4,5,7,6,8,10,9,30,14,15,2,16,17,12,11,13,18,3,21,23,19,22,20,36,33,34,35,31,32/E:(35,36)/F:24,25,27,29,26,28,1,4,5,7,6,8,10,9,30,14,15,2,16,17,12,11,13,18,3,21,23,19,22,20,36,33,34,35,32,31/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s5;s6;;;s2;s4;;s5;s11s14;s9s13;s10;s17;s2s6;s3s7s8s11;s10s12s13;s9s12s19;s13s18;s14;s15;s19;s21;s22;s23;s23;d3;s3;s16;s17;s18;s30;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s32;s33;s34;s35;s36;/rC:2.6401,2.5522,0;2.6493,1.5422,0;1.7763,-1.7449,0;3.5105,3.0678,0;;3.5418,.0098,0;.8855,-.5114,0;2.6562,-.5039,0;5.281,1.0517,0;5.2574,4.0777,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;.0015,1.0247,0;.8832,1.536,0;6.1565,1.5628,0;6.1179,4.5898,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;7.0072,3.0915,0;-1.722,.7214,0;1.5234,2.3042,0;3.524,2.0396,0;6.1298,3.586,0;5.2662,2.057,0;7.3578,2.155,0;8.7278,3.411,0;.912,-2.2479,0;2.6441,-2.2419,0;6.7674,-.0771,0;4.9756,5.9155,0;7.5777,5.7478,0;9.711,3.5935,0;2.2046,2.7978,0;3.1849,3.4473,0;3.8278,3.4543,0;-.1713,-.4697,0;-.4923,.0873,0;4.0336,.1002,0;3.715,-.4593,0;1.2081,-.8934,0;.5647,-.8949,0;2.9784,-.8863,0;2.3356,-.8876,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;-.1699,1.4944,0;.5608,1.9182,0;6.648,1.6547,0;6.4343,4.977,0;7.4915,4.0147,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2145,.6347,0;1.9075,1.9841,0;1.1393,2.6243,0;1.8435,2.6883,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;5.8757,4.0166,0;6.3839,3.1554,0;6.5604,3.8401,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;7.826,2.3303,0;6.8895,1.9797,0;7.5331,1.6867,0;8.6365,3.9026,0;8.8191,2.9194,0;2.6458,-2.7419,0;7.2605,-.1602,0;5.1404,6.3876,0;8.0691,5.8403,0;9.8777,4.0649,0;
Duplicates	DB14037
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14037.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14037.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14037.sdf