CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191958_s0 (105666)

Formula C₃₀H₄₆O₅

MW 486.69

InChIKey FCVHQYZUEPQNJU-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 9

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 1

XLogP3 0

XLogP 5.1

logP 5.5275

PSA 94.83

MR 138.053

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.28503

PM7_Total_Energy_ev -5783.86557

PM7_Electronic_Energy_ev -65022.36867

PM7_Dipole_Debye 6.04892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.465

PM7_LUMO_Energy_ev 0.025

PM7_COSMO_Area_square_ang 434.88

PM7_COSMO_Volue_cubic_ang 615.34

PM7_Electron_Affinity_ev -0.025

PM7_Ionization_Energy_ev 9.465

PM7_Energy_Gap_ev 9.49

PM7_Global_Hardness_ev 4.745

PM7_Global_Softness_ev 0.2107481559536354

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -1.18625

PM7_Electrophilicity_ev 2.3475658587987356

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

SMILES C1=C2C(CCC3(C2(CC(CC3)(C(=O)O)C)O)C)(C4(CCC5C(C4C1=O)(CCC(C5(C)C)O)C)C)C

Canonical_SMILES O=C1C=C2[C@@]([C@]3([C@H]1[C@@]1(C)CC[C@@H](C([C@H]1CC3)(C)C)O)C)(C)CC[C@@]1([C@@]2(O)C[C@](C)(CC1)C(=O)O)C

InChI 1/C30H46O5/c1-24(2)19-8-11-29(7)22(27(19,5)10-9-21(24)32)18(31)16-20-28(29,6)15-14-26(4)13-12-25(3,23(33)34)17-30(20,26)35/h16,19,21-22,32,35H,8-15,17H2,1-7H3,(H,33,34)/f/h33H

InChI_3D 1S/C30H46O5/c1-24(2)19-8-11-29(7)22(27(19,5)10-9-21(24)32)18(31)16-20-28(29,6)15-14-26(4)13-12-25(3,23(33)34)17-30(20,26)35/h16,19,21-22,32,35H,8-15,17H2,1-7H3,(H,33,34)/t19-,21+,22-,25+,26-,27+,28-,29-,30-/m1/s1

AuxInfo 1/1/N:29,30,25,26,27,24,28,5,6,10,9,8,12,11,7,1,13,3,15,2,16,14,4,23,19,20,21,17,22,18,31,34,32,33,35/E:(1,2)(33,34)/F:29,30,25,26,27,24,28,5,6,10,9,8,12,11,7,1,13,3,15,2,16,14,4,23,19,20,21,17,22,18,31,34,33,32,35/E:(1,2)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s5;s6;s7;s8;;s3;s5;s6;s2s7;s2s13;s4s8s13;s11s12s18;s10s14s15;s9s14s17;s15s16;s17;s19;s20;s21;s22;s23;s23;d3;d4;s4;s16;s18;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s33;s34;s35;/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;4.3987,2.5674,0;6.1432,2.582,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7692,1.0293,0;.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;2.6365,.5315,0;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;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;3.0689,.7826,0;

Duplicates ChEBI191958_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191958_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191958_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191958_s0.sdf

Formula	C₃₀H₄₆O₅
MW	486.69
InChIKey	FCVHQYZUEPQNJU-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	9
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	1
XLogP3	0
XLogP	5.1
logP	5.5275
PSA	94.83
MR	138.053
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.28503
PM7_Total_Energy_ev	-5783.86557
PM7_Electronic_Energy_ev	-65022.36867
PM7_Dipole_Debye	6.04892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.465
PM7_LUMO_Energy_ev	0.025
PM7_COSMO_Area_square_ang	434.88
PM7_COSMO_Volue_cubic_ang	615.34
PM7_Electron_Affinity_ev	-0.025
PM7_Ionization_Energy_ev	9.465
PM7_Energy_Gap_ev	9.49
PM7_Global_Hardness_ev	4.745
PM7_Global_Softness_ev	0.2107481559536354
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-1.18625
PM7_Electrophilicity_ev	2.3475658587987356
OPENEYE_Name	(2~{S},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{S},10~{S},12~{a}~{S},14~{b}~{S})-10,14~{b}-dihydroxy-2,4~{a},6~{a},6~{b},9,9,12~{a}-heptamethyl-13-oxo-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12-dodecahydropicene-2-carboxylic acid
SMILES	C1=C2C(CCC3(C2(CC(CC3)(C(=O)O)C)O)C)(C4(CCC5C(C4C1=O)(CCC(C5(C)C)O)C)C)C
Canonical_SMILES	O=C1C=C2[C@@]([C@]3([C@H]1[C@@]1(C)CC[C@@H](C([C@H]1CC3)(C)C)O)C)(C)CC[C@@]1([C@@]2(O)C[C@](C)(CC1)C(=O)O)C
InChI	1/C30H46O5/c1-24(2)19-8-11-29(7)22(27(19,5)10-9-21(24)32)18(31)16-20-28(29,6)15-14-26(4)13-12-25(3,23(33)34)17-30(20,26)35/h16,19,21-22,32,35H,8-15,17H2,1-7H3,(H,33,34)/f/h33H
InChI_3D	1S/C30H46O5/c1-24(2)19-8-11-29(7)22(27(19,5)10-9-21(24)32)18(31)16-20-28(29,6)15-14-26(4)13-12-25(3,23(33)34)17-30(20,26)35/h16,19,21-22,32,35H,8-15,17H2,1-7H3,(H,33,34)/t19-,21+,22-,25+,26-,27+,28-,29-,30-/m1/s1
AuxInfo	1/1/N:29,30,25,26,27,24,28,5,6,10,9,8,12,11,7,1,13,3,15,2,16,14,4,23,19,20,21,17,22,18,31,34,32,33,35/E:(1,2)(33,34)/F:29,30,25,26,27,24,28,5,6,10,9,8,12,11,7,1,13,3,15,2,16,14,4,23,19,20,21,17,22,18,31,34,33,32,35/E:(1,2)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s5;s6;s7;s8;;s3;s5;s6;s2s7;s2s13;s4s8s13;s11s12s18;s10s14s15;s9s14s17;s15s16;s17;s19;s20;s21;s22;s23;s23;d3;d4;s4;s16;s18;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s33;s34;s35;/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;4.3987,2.5674,0;6.1432,2.582,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7692,1.0293,0;.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;2.6365,.5315,0;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;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;3.0689,.7826,0;
Duplicates	ChEBI191958_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191958_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191958_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191958_s0.sdf