CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185230 (2526992)

Formula C₃₀H₄₈O₆

MW 504.71

InChIKey VCTDVOMERZUTAO-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 8

Unbranched_Chain 2

Chiral_Centers 12

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 3.14

logP 4.0051

PSA 118.22

MR 140.399

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.35308

PM7_Total_Energy_ev -6105.26673

PM7_Electronic_Energy_ev -67825.19611

PM7_Dipole_Debye 3.39419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev 0.863

PM7_COSMO_Area_square_ang 458.49

PM7_COSMO_Volue_cubic_ang 637.92

PM7_Electron_Affinity_ev -0.863

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 9.753

PM7_Global_Hardness_ev 4.8765

PM7_Global_Softness_ev 0.20506510817184456

PM7_Chemical_Potential_ev -4.0135

PM7_Electronigativity_ev 4.0135

PM7_Back_Donation_Energy_ev -1.219125

PM7_Electrophilicity_ev 1.6516130677740182

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

SMILES C1=C2C3C(C(CC(C3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)O)C)C)C)CO)O)C(=O)O)C

Canonical_SMILES OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H]([C@@]3(C)CO)O)[C@@H]2[C@H]([C@@H](C[C@@H]1O)C(=O)O)C)C

InChI 1/C30H48O6/c1-17-18(25(35)36)14-23(34)30(16-32)13-12-28(4)19(24(17)30)6-7-21-26(2)10-9-22(33)27(3,15-31)20(26)8-11-29(21,28)5/h6,17-18,20-24,31-34H,7-16H2,1-5H3,(H,35,36)/f/h35H

InChI_3D 1S/C30H48O6/c1-17-18(25(35)36)14-23(34)30(16-32)13-12-28(4)19(24(17)30)6-7-21-26(2)10-9-22(33)27(3,15-31)20(26)8-11-29(21,28)5/h6,17-18,20-24,31-34H,7-16H2,1-5H3,(H,35,36)/t17-,18+,20+,21+,22-,23-,24-,26-,27-,28+,29+,30+/m0/s1

AuxInfo 1/1/N:24,26,28,25,27,1,4,5,6,9,8,7,10,11,30,29,16,13,2,15,14,17,18,12,3,21,23,19,22,20,36,35,33,34,31,32/E:(35,36)/F:24,26,28,25,27,1,4,5,6,9,8,7,10,11,30,29,16,13,2,15,14,17,18,12,3,21,23,19,22,20,36,35,33,34,32,31/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;s7;;s2;s3s11;s4;s5;s12s13;s6;s11;s2s7;s10s12s18;s9s14s15;s8s14s19;s15s17;s16;s19;s21;s22;s23;s20;s23;d3;s3;s17;s18;s29;s30;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;s30;s30;s32;s33;s34;s35;s36;/rC:2.6401,2.5522,0;2.6493,1.5422,0;-1.722,.7214,0;3.5105,3.0678,0;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;;1.7692,1.0293,0;.0015,1.0247,0;4.3987,2.5674,0;6.1432,2.582,0;.8832,1.536,0;6.9982,4.0965,0;.8855,-.5114,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;7.0072,3.0915,0;-.2452,2.8736,0;3.524,2.0396,0;6.1298,3.586,0;5.2662,2.057,0;8.7278,3.411,0;1.7763,-1.7449,0;7.6207,1.4526,0;-2.3645,1.4877,0;-2.0644,-.2182,0;7.5777,5.7478,0;-.2373,-1.8537,0;1.7798,-2.7449,0;7.9713,.516,0;2.2046,2.7978,0;3.1849,3.4473,0;3.8278,3.4543,0;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,-.4592,0;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;-.1713,-.4697,0;-.4923,.0873,0;2.2028,.7804,0;-.1699,1.4944,0;4.3943,3.0674,0;6.1389,3.082,0;1.2033,1.9201,0;7.4915,4.0147,0;1.2081,-.8934,0;.137,3.196,0;-.6274,2.5512,0;-.5676,3.2558,0;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;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;2.2763,-1.7431,0;1.2763,-1.7466,0;8.089,1.6279,0;7.1525,1.2773,0;-2.5568,-.3048,0;8.0691,5.8403,0;-.0656,-2.3233,0;2.2137,-2.9934,0;8.4645,.4337,0;

Duplicates CHEMBL5185230;CHEMBL5201943

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185230.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185230.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185230.sdf

Formula	C₃₀H₄₈O₆
MW	504.71
InChIKey	VCTDVOMERZUTAO-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	8
Unbranched_Chain	2
Chiral_Centers	12
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	3.14
logP	4.0051
PSA	118.22
MR	140.399
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.35308
PM7_Total_Energy_ev	-6105.26673
PM7_Electronic_Energy_ev	-67825.19611
PM7_Dipole_Debye	3.39419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	0.863
PM7_COSMO_Area_square_ang	458.49
PM7_COSMO_Volue_cubic_ang	637.92
PM7_Electron_Affinity_ev	-0.863
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	9.753
PM7_Global_Hardness_ev	4.8765
PM7_Global_Softness_ev	0.20506510817184456
PM7_Chemical_Potential_ev	-4.0135
PM7_Electronigativity_ev	4.0135
PM7_Back_Donation_Energy_ev	-1.219125
PM7_Electrophilicity_ev	1.6516130677740182
OPENEYE_Name	(1~{R},2~{R},4~{S},4~{a}~{R},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{R},10~{S},12~{a}~{R},14~{b}~{S})-4,10-dihydroxy-4~{a},9-bis(hydroxymethyl)-1,6~{a},6~{b},9,12~{a}-pentamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-2-carboxylic acid
SMILES	C1=C2C3C(C(CC(C3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)O)C)C)C)CO)O)C(=O)O)C
Canonical_SMILES	OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H]([C@@]3(C)CO)O)[C@@H]2[C@H]([C@@H](C[C@@H]1O)C(=O)O)C)C
InChI	1/C30H48O6/c1-17-18(25(35)36)14-23(34)30(16-32)13-12-28(4)19(24(17)30)6-7-21-26(2)10-9-22(33)27(3,15-31)20(26)8-11-29(21,28)5/h6,17-18,20-24,31-34H,7-16H2,1-5H3,(H,35,36)/f/h35H
InChI_3D	1S/C30H48O6/c1-17-18(25(35)36)14-23(34)30(16-32)13-12-28(4)19(24(17)30)6-7-21-26(2)10-9-22(33)27(3,15-31)20(26)8-11-29(21,28)5/h6,17-18,20-24,31-34H,7-16H2,1-5H3,(H,35,36)/t17-,18+,20+,21+,22-,23-,24-,26-,27-,28+,29+,30+/m0/s1
AuxInfo	1/1/N:24,26,28,25,27,1,4,5,6,9,8,7,10,11,30,29,16,13,2,15,14,17,18,12,3,21,23,19,22,20,36,35,33,34,31,32/E:(35,36)/F:24,26,28,25,27,1,4,5,6,9,8,7,10,11,30,29,16,13,2,15,14,17,18,12,3,21,23,19,22,20,36,35,33,34,32,31/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;s7;;s2;s3s11;s4;s5;s12s13;s6;s11;s2s7;s10s12s18;s9s14s15;s8s14s19;s15s17;s16;s19;s21;s22;s23;s20;s23;d3;s3;s17;s18;s29;s30;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;s30;s30;s32;s33;s34;s35;s36;/rC:2.6401,2.5522,0;2.6493,1.5422,0;-1.722,.7214,0;3.5105,3.0678,0;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;;1.7692,1.0293,0;.0015,1.0247,0;4.3987,2.5674,0;6.1432,2.582,0;.8832,1.536,0;6.9982,4.0965,0;.8855,-.5114,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;7.0072,3.0915,0;-.2452,2.8736,0;3.524,2.0396,0;6.1298,3.586,0;5.2662,2.057,0;8.7278,3.411,0;1.7763,-1.7449,0;7.6207,1.4526,0;-2.3645,1.4877,0;-2.0644,-.2182,0;7.5777,5.7478,0;-.2373,-1.8537,0;1.7798,-2.7449,0;7.9713,.516,0;2.2046,2.7978,0;3.1849,3.4473,0;3.8278,3.4543,0;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,-.4592,0;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;-.1713,-.4697,0;-.4923,.0873,0;2.2028,.7804,0;-.1699,1.4944,0;4.3943,3.0674,0;6.1389,3.082,0;1.2033,1.9201,0;7.4915,4.0147,0;1.2081,-.8934,0;.137,3.196,0;-.6274,2.5512,0;-.5676,3.2558,0;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;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;2.2763,-1.7431,0;1.2763,-1.7466,0;8.089,1.6279,0;7.1525,1.2773,0;-2.5568,-.3048,0;8.0691,5.8403,0;-.0656,-2.3233,0;2.2137,-2.9934,0;8.4645,.4337,0;
Duplicates	CHEMBL5185230;CHEMBL5201943
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185230.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185230.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185230.sdf