CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190352_s0 (104419)

Formula C₃₀H₄₆O₅

MW 486.69

InChIKey MVTZJCYINFKILV-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 5.385

PSA 94.83

MR 138.015

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.81686

PM7_Total_Energy_ev -5783.7007

PM7_Electronic_Energy_ev -63553.88009

PM7_Dipole_Debye 3.89705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.309

PM7_LUMO_Energy_ev 0.568

PM7_COSMO_Area_square_ang 445.59

PM7_COSMO_Volue_cubic_ang 619.77

PM7_Electron_Affinity_ev -0.568

PM7_Ionization_Energy_ev 9.309

PM7_Energy_Gap_ev 9.877

PM7_Global_Hardness_ev 4.9385

PM7_Global_Softness_ev 0.2024906348081401

PM7_Chemical_Potential_ev -4.3705

PM7_Electronigativity_ev 4.3705

PM7_Back_Donation_Energy_ev -1.234625

PM7_Electrophilicity_ev 1.9339141692821706

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

SMILES C1=C2C3CC(CC(=O)C3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)O)C)C)C)C)(C(=O)O)C

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

InChI 1/C30H46O5/c1-25(24(34)35)15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(33)16-25/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35)/f/h34H

InChI_3D 1S/C30H46O5/c1-25(24(34)35)15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(33)16-25/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22-,25+,26-,27+,28-,29-,30-/m1/s1

AuxInfo 1/1/N:26,25,27,29,24,28,1,5,7,8,12,11,10,9,13,6,30,2,14,16,15,17,3,4,20,19,21,23,18,22,35,34,31,32,33/E:(34,35)/F:26,25,27,29,24,28,1,5,7,8,12,11,10,9,13,6,30,2,14,16,15,17,3,4,20,19,21,23,18,22,35,34,31,33,32/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;;;;s9;s7;s8;;s2s13;s5;s7;s8;s2s9;s3s10s14;s4s6s13;s12s15s16;s11s15s18;s16s17;s18;s19;s20;s21;s22;s23;s23;d3;d4;s4;s17;s30;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;s33;s34;s35;/rC:2.6401,2.5522,0;2.6493,1.5422,0;.8855,-.5114,0;-1.722,.7214,0;3.5105,3.0678,0;;6.1565,1.5628,0;6.1179,4.5898,0;3.5418,.0098,0;2.6562,-.5039,0;5.281,1.0517,0;5.2574,4.0777,0;.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;1.7702,.0051,0;.0015,1.0247,0;5.2686,3.0777,0;4.4023,1.5534,0;7.0072,3.0915,0;3.524,2.0396,0;.9027,.5026,0;-.5983,2.6687,0;6.1298,3.586,0;5.2662,2.057,0;7.3578,2.155,0;8.7278,3.411,0;.8879,-1.5114,0;-2.3645,1.4877,0;-2.0644,-.2182,0;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;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;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;.5608,1.9182,0;1.2033,1.9201,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;7.4915,4.0147,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;-1.068,2.4973,0;-.1286,2.8401,0;-.7697,3.1384,0;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;-2.5568,-.3048,0;8.0691,5.8403,0;9.8777,4.0649,0;

Duplicates ChEBI190352_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190352_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190352_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190352_s0.sdf

Formula	C₃₀H₄₆O₅
MW	486.69
InChIKey	MVTZJCYINFKILV-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	5.385
PSA	94.83
MR	138.015
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.81686
PM7_Total_Energy_ev	-5783.7007
PM7_Electronic_Energy_ev	-63553.88009
PM7_Dipole_Debye	3.89705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.309
PM7_LUMO_Energy_ev	0.568
PM7_COSMO_Area_square_ang	445.59
PM7_COSMO_Volue_cubic_ang	619.77
PM7_Electron_Affinity_ev	-0.568
PM7_Ionization_Energy_ev	9.309
PM7_Energy_Gap_ev	9.877
PM7_Global_Hardness_ev	4.9385
PM7_Global_Softness_ev	0.2024906348081401
PM7_Chemical_Potential_ev	-4.3705
PM7_Electronigativity_ev	4.3705
PM7_Back_Donation_Energy_ev	-1.234625
PM7_Electrophilicity_ev	1.9339141692821706
OPENEYE_Name	(2~{S},4~{a}~{R},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{S},10~{R},12~{a}~{R},14~{b}~{R})-10-hydroxy-9-(hydroxymethyl)-2,4~{a},6~{a},6~{b},9,12~{a}-hexamethyl-4-oxo-3,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-dodecahydro-1~{H}-picene-2-carboxylic acid
SMILES	C1=C2C3CC(CC(=O)C3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)O)C)C)C)C)(C(=O)O)C
Canonical_SMILES	OC[C@@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2C[C@](CC1=O)(C)C(=O)O)C)C)C
InChI	1/C30H46O5/c1-25(24(34)35)15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(33)16-25/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35)/f/h34H
InChI_3D	1S/C30H46O5/c1-25(24(34)35)15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(33)16-25/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22-,25+,26-,27+,28-,29-,30-/m1/s1
AuxInfo	1/1/N:26,25,27,29,24,28,1,5,7,8,12,11,10,9,13,6,30,2,14,16,15,17,3,4,20,19,21,23,18,22,35,34,31,32,33/E:(34,35)/F:26,25,27,29,24,28,1,5,7,8,12,11,10,9,13,6,30,2,14,16,15,17,3,4,20,19,21,23,18,22,35,34,31,33,32/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;;;;s9;s7;s8;;s2s13;s5;s7;s8;s2s9;s3s10s14;s4s6s13;s12s15s16;s11s15s18;s16s17;s18;s19;s20;s21;s22;s23;s23;d3;d4;s4;s17;s30;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;s33;s34;s35;/rC:2.6401,2.5522,0;2.6493,1.5422,0;.8855,-.5114,0;-1.722,.7214,0;3.5105,3.0678,0;;6.1565,1.5628,0;6.1179,4.5898,0;3.5418,.0098,0;2.6562,-.5039,0;5.281,1.0517,0;5.2574,4.0777,0;.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;1.7702,.0051,0;.0015,1.0247,0;5.2686,3.0777,0;4.4023,1.5534,0;7.0072,3.0915,0;3.524,2.0396,0;.9027,.5026,0;-.5983,2.6687,0;6.1298,3.586,0;5.2662,2.057,0;7.3578,2.155,0;8.7278,3.411,0;.8879,-1.5114,0;-2.3645,1.4877,0;-2.0644,-.2182,0;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;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;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;.5608,1.9182,0;1.2033,1.9201,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;7.4915,4.0147,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;-1.068,2.4973,0;-.1286,2.8401,0;-.7697,3.1384,0;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;-2.5568,-.3048,0;8.0691,5.8403,0;9.8777,4.0649,0;
Duplicates	ChEBI190352_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190352_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190352_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190352_s0.sdf