CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30815 (8953)

Formula C₃₀H₄₆O₃

MW 454.69

InChIKey UMYJVVZWBKIXQQ-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.96

logP 7.4418

PSA 54.37

MR 135.692

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.34419

PM7_Total_Energy_ev -5193.74916

PM7_Electronic_Energy_ev -57614.52342

PM7_Dipole_Debye 4.65669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev 0.952

PM7_COSMO_Area_square_ang 433.54

PM7_COSMO_Volue_cubic_ang 600.78

PM7_Electron_Affinity_ev -0.952

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 10.338

PM7_Global_Hardness_ev 5.169

PM7_Global_Softness_ev 0.1934610176049526

PM7_Chemical_Potential_ev -4.217

PM7_Electronigativity_ev 4.217

PM7_Back_Donation_Energy_ev -1.29225

PM7_Electrophilicity_ev 1.7201672470497196

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

SMILES C1=C2C3CCC4C5(CCC(=O)C(C5CCC4(C3(CCC2(CCC1(C)C)C(=O)O)C)C)(C)C)C

Canonical_SMILES OC(=O)[C@]12CC[C@@]3([C@@H](C2=CC(CC1)(C)C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C

InChI 1/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/f/h32H

InChI_3D 1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1

AuxInfo 1/1/N:24,25,26,27,28,29,30,7,8,9,5,6,13,10,14,11,12,1,15,2,16,17,3,4,18,20,21,22,23,19,31,32,33/E:(1,2)(3,4)(32,33)/F:24,25,26,27,28,29,30,7,8,9,5,6,13,10,14,11,12,1,15,2,16,17,3,4,18,20,21,22,23,19,31,33,32/E:(1,2)(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s5;;s7;;;s10;;s9;s12;s2s7;s9;s8;s1s10;s2s4s11s12;s3s16;s6s16s17;s14s15;s13s17s22;s18;s18;s20;s20;s21;s22;s23;d3;d4;s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;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;/rC:5.2574,4.0777,0;5.2686,3.0777,0;;7.6684,1.7239,0;.0015,1.0247,0;.8832,1.536,0;3.5105,3.0678,0;2.6401,2.5522,0;2.6562,-.5039,0;6.9982,4.0965,0;7.0072,3.0915,0;6.1565,1.5628,0;3.5418,.0098,0;5.281,1.0517,0;4.3987,2.5674,0;1.7702,.0051,0;2.6493,1.5422,0;6.1179,4.5898,0;6.1432,2.582,0;.8855,-.5114,0;1.7692,1.0293,0;4.4023,1.5534,0;3.5317,1.0396,0;4.9756,5.9155,0;7.2253,5.9448,0;2.0146,-1.8484,0;.2439,-1.2784,0;2.6365,.5315,0;3.533,2.0477,0;5.0556,.1793,0;-.8664,-.4993,0;7.6795,.724,0;8.5288,2.2335,0;4.8214,4.3224,0;-.4909,.938,0;-.1699,1.4944,0;.5608,1.9182,0;1.2033,1.9201,0;3.1849,3.4473,0;3.8278,3.4543,0;2.1486,2.4606,0;2.4642,3.0202,0;2.9784,-.8863,0;2.3356,-.8876,0;7.1638,4.5683,0;7.4915,4.0147,0;7.4988,3.1828,0;7.1825,2.6232,0;6.648,1.6547,0;6.3311,1.0943,0;4.0336,.1002,0;3.715,-.4593,0;5.6042,.6702,0;4.9615,.6671,0;4.833,2.3197,0;1.3365,.2538,0;2.2147,1.7893,0;4.5968,5.5892,0;5.3544,6.2419,0;4.6492,6.2943,0;6.8382,6.2612,0;7.6125,5.6284,0;7.5417,6.332,0;1.6326,-2.171,0;2.3966,-1.5258,0;2.3372,-2.2304,0;.6274,-1.5992,0;-.1396,-.9576,0;-.0769,-1.6619,0;2.8854,.9651,0;3.0701,.2826,0;2.3876,.0978,0;3.2859,1.6131,0;3.7802,2.4824,0;3.0984,2.2949,0;5.3014,.6147,0;4.8099,-.2561,0;5.4911,-.0665,0;8.9646,1.9884,0;

Duplicates ChEBI30815

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30815.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30815.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30815.sdf

Formula	C₃₀H₄₆O₃
MW	454.69
InChIKey	UMYJVVZWBKIXQQ-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.96
logP	7.4418
PSA	54.37
MR	135.692
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.34419
PM7_Total_Energy_ev	-5193.74916
PM7_Electronic_Energy_ev	-57614.52342
PM7_Dipole_Debye	4.65669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	0.952
PM7_COSMO_Area_square_ang	433.54
PM7_COSMO_Volue_cubic_ang	600.78
PM7_Electron_Affinity_ev	-0.952
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	10.338
PM7_Global_Hardness_ev	5.169
PM7_Global_Softness_ev	0.1934610176049526
PM7_Chemical_Potential_ev	-4.217
PM7_Electronigativity_ev	4.217
PM7_Back_Donation_Energy_ev	-1.29225
PM7_Electrophilicity_ev	1.7201672470497196
OPENEYE_Name	(4~{a}~{S},6~{a}~{R},6~{a}~{R},6~{b}~{R},8~{a}~{R},12~{a}~{R},14~{a}~{S})-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10-oxo-4,5,6,6~{a},7,8,8~{a},11,12,13,14,14~{a}-dodecahydro-3~{H}-picene-4~{a}-carboxylic acid
SMILES	C1=C2C3CCC4C5(CCC(=O)C(C5CCC4(C3(CCC2(CCC1(C)C)C(=O)O)C)C)(C)C)C
Canonical_SMILES	OC(=O)[C@]12CC[C@@]3([C@@H](C2=CC(CC1)(C)C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C
InChI	1/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/f/h32H
InChI_3D	1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1
AuxInfo	1/1/N:24,25,26,27,28,29,30,7,8,9,5,6,13,10,14,11,12,1,15,2,16,17,3,4,18,20,21,22,23,19,31,32,33/E:(1,2)(3,4)(32,33)/F:24,25,26,27,28,29,30,7,8,9,5,6,13,10,14,11,12,1,15,2,16,17,3,4,18,20,21,22,23,19,31,33,32/E:(1,2)(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s5;;s7;;;s10;;s9;s12;s2s7;s9;s8;s1s10;s2s4s11s12;s3s16;s6s16s17;s14s15;s13s17s22;s18;s18;s20;s20;s21;s22;s23;d3;d4;s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;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;/rC:5.2574,4.0777,0;5.2686,3.0777,0;;7.6684,1.7239,0;.0015,1.0247,0;.8832,1.536,0;3.5105,3.0678,0;2.6401,2.5522,0;2.6562,-.5039,0;6.9982,4.0965,0;7.0072,3.0915,0;6.1565,1.5628,0;3.5418,.0098,0;5.281,1.0517,0;4.3987,2.5674,0;1.7702,.0051,0;2.6493,1.5422,0;6.1179,4.5898,0;6.1432,2.582,0;.8855,-.5114,0;1.7692,1.0293,0;4.4023,1.5534,0;3.5317,1.0396,0;4.9756,5.9155,0;7.2253,5.9448,0;2.0146,-1.8484,0;.2439,-1.2784,0;2.6365,.5315,0;3.533,2.0477,0;5.0556,.1793,0;-.8664,-.4993,0;7.6795,.724,0;8.5288,2.2335,0;4.8214,4.3224,0;-.4909,.938,0;-.1699,1.4944,0;.5608,1.9182,0;1.2033,1.9201,0;3.1849,3.4473,0;3.8278,3.4543,0;2.1486,2.4606,0;2.4642,3.0202,0;2.9784,-.8863,0;2.3356,-.8876,0;7.1638,4.5683,0;7.4915,4.0147,0;7.4988,3.1828,0;7.1825,2.6232,0;6.648,1.6547,0;6.3311,1.0943,0;4.0336,.1002,0;3.715,-.4593,0;5.6042,.6702,0;4.9615,.6671,0;4.833,2.3197,0;1.3365,.2538,0;2.2147,1.7893,0;4.5968,5.5892,0;5.3544,6.2419,0;4.6492,6.2943,0;6.8382,6.2612,0;7.6125,5.6284,0;7.5417,6.332,0;1.6326,-2.171,0;2.3966,-1.5258,0;2.3372,-2.2304,0;.6274,-1.5992,0;-.1396,-.9576,0;-.0769,-1.6619,0;2.8854,.9651,0;3.0701,.2826,0;2.3876,.0978,0;3.2859,1.6131,0;3.7802,2.4824,0;3.0984,2.2949,0;5.3014,.6147,0;4.8099,-.2561,0;5.4911,-.0665,0;8.9646,1.9884,0;
Duplicates	ChEBI30815
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30815.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30815.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30815.sdf