CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190373_s0 (104434)

Formula C₃₀H₄₆O₄

MW 470.69

InChIKey NMCMUIZIKSPDCX-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.87

logP 6.4126

PSA 74.6

MR 136.854

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.60007

PM7_Total_Energy_ev -5488.7834

PM7_Electronic_Energy_ev -61395.10088

PM7_Dipole_Debye 4.31561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev 0.771

PM7_COSMO_Area_square_ang 435.26

PM7_COSMO_Volue_cubic_ang 608.75

PM7_Electron_Affinity_ev -0.771

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 9.973

PM7_Global_Hardness_ev 4.9865

PM7_Global_Softness_ev 0.20054146194725758

PM7_Chemical_Potential_ev -4.2155

PM7_Electronigativity_ev 4.2155

PM7_Back_Donation_Energy_ev -1.246625

PM7_Electrophilicity_ev 1.7818550335906949

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

SMILES C1=C2C3CC(CCC3(C(CC2(C4(CCC5C(C(=O)CCC5(C4C1)C)(C)C)C)C)O)C(=O)O)(C)C

Canonical_SMILES O[C@H]1C[C@@]2(C)C(=CC[C@@H]3[C@]2(C)CC[C@H]2[C@@]3(C)CCC(=O)C2(C)C)[C@@H]2[C@]1(CCC(C2)(C)C)C(=O)O

InChI 1/C30H46O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-21,23,32H,9-17H2,1-7H3,(H,33,34)/f/h33H

InChI_3D 1S/C30H46O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-21,23,32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,23+,27-,28+,29+,30+/m1/s1

AuxInfo 1/1/N:29,30,25,26,27,28,24,1,5,8,6,7,10,11,9,12,13,2,14,16,15,3,17,4,23,19,21,22,18,20,31,34,32,33/E:(1,2)(3,4)(33,34)/F:29,30,25,26,27,28,24,1,5,8,6,7,10,11,9,12,13,2,14,16,15,3,17,4,23,19,21,22,18,20,31,34,33,32/E:(1,2)(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;s6;;;s8;s9;;;s2s12;s5;s8;s13;s2s13;s3s16;s4s9s14s17;s7s15s16;s10s15s18;s11s12;s18;s19;s19;s21;s22;s23;s23;d3;d4;s4;s17;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;s30;s33;s34;/rC:3.5105,3.0678,0;4.3987,2.5674,0;;7.6684,1.7239,0;2.6401,2.5522,0;.0015,1.0247,0;.8832,1.536,0;2.6562,-.5039,0;7.0072,3.0915,0;3.5418,.0098,0;6.9982,4.0965,0;5.2574,4.0777,0;5.281,1.0517,0;5.2686,3.0777,0;2.6493,1.5422,0;1.7702,.0051,0;6.1565,1.5628,0;4.4023,1.5534,0;.8855,-.5114,0;6.1432,2.582,0;1.7692,1.0293,0;3.5317,1.0396,0;6.1179,4.5898,0;5.2662,2.057,0;1.5307,-1.2754,0;-.2373,-1.8537,0;2.6365,.5315,0;3.524,2.0396,0;4.9756,5.9155,0;7.2253,5.9448,0;-.8664,-.4993,0;7.6795,.724,0;8.5288,2.2335,0;6.7674,-.0771,0;3.5051,3.5678,0;2.1486,2.4606,0;2.4642,3.0202,0;-.4909,.938,0;-.1699,1.4944,0;.5608,1.9182,0;1.2033,1.9201,0;2.9784,-.8863,0;2.3356,-.8876,0;7.4988,3.1828,0;7.1825,2.6232,0;4.0336,.1002,0;3.715,-.4593,0;7.1638,4.5683,0;7.4915,4.0147,0;4.7661,3.985,0;5.0805,4.5454,0;5.6042,.6702,0;4.9615,.6671,0;5.6992,3.3318,0;2.2147,1.7893,0;1.3365,.2538,0;6.648,1.6547,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;1.9127,-.9528,0;1.1487,-1.598,0;1.8533,-1.6574,0;.1462,-2.1745,0;-.5581,-2.2372,0;-.6208,-1.5329,0;2.8854,.9651,0;3.0701,.2826,0;2.3876,.0978,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;5.3544,6.2419,0;4.6492,6.2943,0;4.5968,5.5892,0;6.8382,6.2612,0;7.6125,5.6284,0;7.5417,6.332,0;8.9646,1.9884,0;6.449,-.4625,0;

Duplicates ChEBI190373_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190373_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190373_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190373_s0.sdf

Formula	C₃₀H₄₆O₄
MW	470.69
InChIKey	NMCMUIZIKSPDCX-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.87
logP	6.4126
PSA	74.6
MR	136.854
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.60007
PM7_Total_Energy_ev	-5488.7834
PM7_Electronic_Energy_ev	-61395.10088
PM7_Dipole_Debye	4.31561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	0.771
PM7_COSMO_Area_square_ang	435.26
PM7_COSMO_Volue_cubic_ang	608.75
PM7_Electron_Affinity_ev	-0.771
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	9.973
PM7_Global_Hardness_ev	4.9865
PM7_Global_Softness_ev	0.20054146194725758
PM7_Chemical_Potential_ev	-4.2155
PM7_Electronigativity_ev	4.2155
PM7_Back_Donation_Energy_ev	-1.246625
PM7_Electrophilicity_ev	1.7818550335906949
OPENEYE_Name	(4~{a}~{S},5~{S},6~{a}~{S},6~{a}~{R},6~{b}~{S},8~{a}~{S},12~{a}~{S},14~{b}~{R})-5-hydroxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10-oxo-3,4,5,6,6~{a},7,8,8~{a},11,12,13,14~{b}-dodecahydro-1~{H}-picene-4~{a}-carboxylic acid
SMILES	C1=C2C3CC(CCC3(C(CC2(C4(CCC5C(C(=O)CCC5(C4C1)C)(C)C)C)C)O)C(=O)O)(C)C
Canonical_SMILES	O[C@H]1C[C@@]2(C)C(=CC[C@@H]3[C@]2(C)CC[C@H]2[C@@]3(C)CCC(=O)C2(C)C)[C@@H]2[C@]1(CCC(C2)(C)C)C(=O)O
InChI	1/C30H46O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-21,23,32H,9-17H2,1-7H3,(H,33,34)/f/h33H
InChI_3D	1S/C30H46O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-21,23,32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,23+,27-,28+,29+,30+/m1/s1
AuxInfo	1/1/N:29,30,25,26,27,28,24,1,5,8,6,7,10,11,9,12,13,2,14,16,15,3,17,4,23,19,21,22,18,20,31,34,32,33/E:(1,2)(3,4)(33,34)/F:29,30,25,26,27,28,24,1,5,8,6,7,10,11,9,12,13,2,14,16,15,3,17,4,23,19,21,22,18,20,31,34,33,32/E:(1,2)(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;s6;;;s8;s9;;;s2s12;s5;s8;s13;s2s13;s3s16;s4s9s14s17;s7s15s16;s10s15s18;s11s12;s18;s19;s19;s21;s22;s23;s23;d3;d4;s4;s17;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;s30;s33;s34;/rC:3.5105,3.0678,0;4.3987,2.5674,0;;7.6684,1.7239,0;2.6401,2.5522,0;.0015,1.0247,0;.8832,1.536,0;2.6562,-.5039,0;7.0072,3.0915,0;3.5418,.0098,0;6.9982,4.0965,0;5.2574,4.0777,0;5.281,1.0517,0;5.2686,3.0777,0;2.6493,1.5422,0;1.7702,.0051,0;6.1565,1.5628,0;4.4023,1.5534,0;.8855,-.5114,0;6.1432,2.582,0;1.7692,1.0293,0;3.5317,1.0396,0;6.1179,4.5898,0;5.2662,2.057,0;1.5307,-1.2754,0;-.2373,-1.8537,0;2.6365,.5315,0;3.524,2.0396,0;4.9756,5.9155,0;7.2253,5.9448,0;-.8664,-.4993,0;7.6795,.724,0;8.5288,2.2335,0;6.7674,-.0771,0;3.5051,3.5678,0;2.1486,2.4606,0;2.4642,3.0202,0;-.4909,.938,0;-.1699,1.4944,0;.5608,1.9182,0;1.2033,1.9201,0;2.9784,-.8863,0;2.3356,-.8876,0;7.4988,3.1828,0;7.1825,2.6232,0;4.0336,.1002,0;3.715,-.4593,0;7.1638,4.5683,0;7.4915,4.0147,0;4.7661,3.985,0;5.0805,4.5454,0;5.6042,.6702,0;4.9615,.6671,0;5.6992,3.3318,0;2.2147,1.7893,0;1.3365,.2538,0;6.648,1.6547,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;1.9127,-.9528,0;1.1487,-1.598,0;1.8533,-1.6574,0;.1462,-2.1745,0;-.5581,-2.2372,0;-.6208,-1.5329,0;2.8854,.9651,0;3.0701,.2826,0;2.3876,.0978,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;5.3544,6.2419,0;4.6492,6.2943,0;4.5968,5.5892,0;6.8382,6.2612,0;7.6125,5.6284,0;7.5417,6.332,0;8.9646,1.9884,0;6.449,-.4625,0;
Duplicates	ChEBI190373_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190373_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190373_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190373_s0.sdf