CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192014 (105714)

Formula C₃₀H₄₈O₃

MW 456.71

InChIKey NBGQZFQREPIKMG-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.21

logP 7.0895

PSA 57.53

MR 136.914

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.22231

PM7_Total_Energy_ev -5220.66672

PM7_Electronic_Energy_ev -58980.25444

PM7_Dipole_Debye 1.16056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.981

PM7_LUMO_Energy_ev 0.909

PM7_COSMO_Area_square_ang 431.8

PM7_COSMO_Volue_cubic_ang 603

PM7_Electron_Affinity_ev -0.909

PM7_Ionization_Energy_ev 8.981

PM7_Energy_Gap_ev 9.89

PM7_Global_Hardness_ev 4.945

PM7_Global_Softness_ev 0.20222446916076844

PM7_Chemical_Potential_ev -4.036

PM7_Electronigativity_ev 4.036

PM7_Back_Donation_Energy_ev -1.23625

PM7_Electrophilicity_ev 1.6470471183013145

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

SMILES C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C(CCC5(C4C1)C)O)(C(=O)O)C)C)C)C)C)C

Canonical_SMILES C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H]([C@]1(C)C(=O)O)O)C

InChI 1/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/f/h32H

InChI_3D 1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30-/m1/s1

AuxInfo 1/1/N:24,25,28,29,26,30,27,1,4,6,5,7,10,11,9,12,8,16,17,2,14,15,18,13,3,21,22,19,23,20,33,31,32/E:(32,33)/F:24,25,28,29,26,30,27,1,4,6,5,7,10,11,9,12,8,16,17,2,14,15,18,13,3,21,22,19,23,20,33,32,31/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;;s5;s6;s7;s8;s2;s4;s5;s6;s13s16;s7;s2s8;s3s15s18;s10s12s13;s11s14s15;s9s14s19;s16;s17;s19;s20;s21;s22;s23;d3;s3;s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;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;s30;s32;s33;/rC:2.6401,2.5522,0;2.6493,1.5422,0;8.7278,3.411,0;3.5105,3.0678,0;6.1565,1.5628,0;;6.1179,4.5898,0;3.5418,.0098,0;5.281,1.0517,0;.8855,-.5114,0;5.2574,4.0777,0;2.6562,-.5039,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;.0015,1.0247,0;.8832,1.536,0;6.9982,4.0965,0;3.5317,1.0396,0;7.0072,3.0915,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;-1.722,.7214,0;1.5234,2.3042,0;3.524,2.0396,0;7.3578,2.155,0;.9027,.5026,0;6.1298,3.586,0;5.2662,2.057,0;9.3775,2.6508,0;9.0613,4.3537,0;7.5777,5.7478,0;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;-.1713,-.4697,0;-.4923,.0873,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;5.6042,.6702,0;4.9615,.6671,0;1.2081,-.8934,0;.5647,-.8949,0;4.7661,3.985,0;5.0805,4.5454,0;2.9784,-.8863,0;2.3356,-.8876,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;-.1699,1.4944,0;.5608,1.9182,0;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;7.826,2.3303,0;6.8895,1.9797,0;7.5331,1.6867,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;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;9.5529,4.445,0;8.0691,5.8403,0;

Duplicates ChEBI192014

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192014.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192014.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192014.sdf

Formula	C₃₀H₄₈O₃
MW	456.71
InChIKey	NBGQZFQREPIKMG-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.21
logP	7.0895
PSA	57.53
MR	136.914
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.22231
PM7_Total_Energy_ev	-5220.66672
PM7_Electronic_Energy_ev	-58980.25444
PM7_Dipole_Debye	1.16056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.981
PM7_LUMO_Energy_ev	0.909
PM7_COSMO_Area_square_ang	431.8
PM7_COSMO_Volue_cubic_ang	603
PM7_Electron_Affinity_ev	-0.909
PM7_Ionization_Energy_ev	8.981
PM7_Energy_Gap_ev	9.89
PM7_Global_Hardness_ev	4.945
PM7_Global_Softness_ev	0.20222446916076844
PM7_Chemical_Potential_ev	-4.036
PM7_Electronigativity_ev	4.036
PM7_Back_Donation_Energy_ev	-1.23625
PM7_Electrophilicity_ev	1.6470471183013145
OPENEYE_Name	(3~{R},4~{R},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},11~{R},12~{S},12~{a}~{R},14~{a}~{R},14~{b}~{R})-3-hydroxy-4,6~{a},6~{b},8~{a},11,12,14~{b}-heptamethyl-2,3,4~{a},5,6,7,8,9,10,11,12,12~{a},14,14~{a}-tetradecahydro-1~{H}-picene-4-carboxylic acid
SMILES	C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C(CCC5(C4C1)C)O)(C(=O)O)C)C)C)C)C)C
Canonical_SMILES	C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H]([C@]1(C)C(=O)O)O)C
InChI	1/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/f/h32H
InChI_3D	1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30-/m1/s1
AuxInfo	1/1/N:24,25,28,29,26,30,27,1,4,6,5,7,10,11,9,12,8,16,17,2,14,15,18,13,3,21,22,19,23,20,33,31,32/E:(32,33)/F:24,25,28,29,26,30,27,1,4,6,5,7,10,11,9,12,8,16,17,2,14,15,18,13,3,21,22,19,23,20,33,32,31/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;;s5;s6;s7;s8;s2;s4;s5;s6;s13s16;s7;s2s8;s3s15s18;s10s12s13;s11s14s15;s9s14s19;s16;s17;s19;s20;s21;s22;s23;d3;s3;s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;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;s30;s32;s33;/rC:2.6401,2.5522,0;2.6493,1.5422,0;8.7278,3.411,0;3.5105,3.0678,0;6.1565,1.5628,0;;6.1179,4.5898,0;3.5418,.0098,0;5.281,1.0517,0;.8855,-.5114,0;5.2574,4.0777,0;2.6562,-.5039,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;.0015,1.0247,0;.8832,1.536,0;6.9982,4.0965,0;3.5317,1.0396,0;7.0072,3.0915,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;-1.722,.7214,0;1.5234,2.3042,0;3.524,2.0396,0;7.3578,2.155,0;.9027,.5026,0;6.1298,3.586,0;5.2662,2.057,0;9.3775,2.6508,0;9.0613,4.3537,0;7.5777,5.7478,0;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;-.1713,-.4697,0;-.4923,.0873,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;5.6042,.6702,0;4.9615,.6671,0;1.2081,-.8934,0;.5647,-.8949,0;4.7661,3.985,0;5.0805,4.5454,0;2.9784,-.8863,0;2.3356,-.8876,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;-.1699,1.4944,0;.5608,1.9182,0;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;7.826,2.3303,0;6.8895,1.9797,0;7.5331,1.6867,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;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;9.5529,4.445,0;8.0691,5.8403,0;
Duplicates	ChEBI192014
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192014.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192014.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192014.sdf