CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16404 (5621)

Formula C₃₀H₄₄O₄

MW 468.68

InChIKey QGWDYPREORDRIT-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.79

logP 6.6208

PSA 71.44

MR 135.892

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.53705

PM7_Total_Energy_ev -5461.98398

PM7_Electronic_Energy_ev -59766.20976

PM7_Dipole_Debye 9.0398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.527

PM7_LUMO_Energy_ev 0.01

PM7_COSMO_Area_square_ang 434.65

PM7_COSMO_Volue_cubic_ang 603.11

PM7_Electron_Affinity_ev -0.01

PM7_Ionization_Energy_ev 9.527

PM7_Energy_Gap_ev 9.537

PM7_Global_Hardness_ev 4.7685

PM7_Global_Softness_ev 0.2097095522701059

PM7_Chemical_Potential_ev -4.7585

PM7_Electronigativity_ev 4.7585

PM7_Back_Donation_Energy_ev -1.192125

PM7_Electrophilicity_ev 2.3742604854776137

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

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C(=O)CCC5(C4C1=O)C)(C)C)C)C)C)(C(=O)O)C

Canonical_SMILES O=C1C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C)C(=O)O

InChI 1/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/f/h33H

InChI_3D 1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1

AuxInfo 1/1/N:25,26,29,27,28,24,30,8,6,7,11,13,10,12,9,1,14,2,15,3,17,4,16,5,19,22,20,21,18,23,31,32,33,34/E:(1,2)(33,34)/F:25,26,29,27,28,24,30,8,6,7,11,13,10,12,9,1,14,2,15,3,17,4,16,5,19,22,20,21,18,23,31,32,34,33/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s6;;;;s8;s9;s10;;s2s14;s3;s8;s2s9;s4s17;s5s10s14;s7s16s17;s12s13s15;s11s16s18;s18;s19;s19;s20;s21;s22;s23;d3;d4;d5;s5;s1;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;s34;/rC:3.5105,3.0678,0;4.3987,2.5674,0;2.6401,2.5522,0;;4.9756,5.9155,0;.0015,1.0247,0;.8832,1.536,0;2.6562,-.5039,0;5.281,1.0517,0;6.9982,4.0965,0;3.5418,.0098,0;6.1565,1.5628,0;7.0072,3.0915,0;5.2574,4.0777,0;5.2686,3.0777,0;2.6493,1.5422,0;1.7702,.0051,0;4.4023,1.5534,0;.8855,-.5114,0;6.1179,4.5898,0;1.7692,1.0293,0;6.1432,2.582,0;3.5317,1.0396,0;5.2662,2.057,0;1.5307,-1.2754,0;-.2373,-1.8537,0;7.2253,5.9448,0;1.7621,2.7793,0;6.1346,3.582,0;3.524,2.0396,0;1.769,3.0434,0;-.8664,-.4993,0;5.3053,6.8596,0;3.9931,5.729,0;3.5051,3.5678,0;-.4909,.938,0;-.1699,1.4944,0;.5608,1.9182,0;1.2033,1.9201,0;2.9784,-.8863,0;2.3356,-.8876,0;5.6042,.6702,0;4.9615,.6671,0;7.1638,4.5683,0;7.4915,4.0147,0;4.0336,.1002,0;3.715,-.4592,0;6.648,1.6547,0;6.3311,1.0943,0;7.4988,3.1828,0;7.1825,2.6232,0;4.7661,3.985,0;5.0805,4.5454,0;4.8333,3.3238,0;2.6518,1.0422,0;1.3365,.2538,0;5.518,1.6251,0;5.0144,2.489,0;5.6982,2.3088,0;1.1487,-1.598,0;1.9127,-.9528,0;1.8533,-1.6574,0;.1462,-2.1745,0;-.6209,-1.5329,0;-.5581,-2.2372,0;6.8382,6.2612,0;7.6125,5.6284,0;7.5417,6.332,0;1.2621,2.7772,0;2.2621,2.7813,0;1.76,3.2793,0;5.6346,3.5777,0;6.6346,3.5863,0;6.1303,4.0819,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;3.6667,6.1078,0;

Duplicates ChEBI16404

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16404.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16404.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16404.sdf

Formula	C₃₀H₄₄O₄
MW	468.68
InChIKey	QGWDYPREORDRIT-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.79
logP	6.6208
PSA	71.44
MR	135.892
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.53705
PM7_Total_Energy_ev	-5461.98398
PM7_Electronic_Energy_ev	-59766.20976
PM7_Dipole_Debye	9.0398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.527
PM7_LUMO_Energy_ev	0.01
PM7_COSMO_Area_square_ang	434.65
PM7_COSMO_Volue_cubic_ang	603.11
PM7_Electron_Affinity_ev	-0.01
PM7_Ionization_Energy_ev	9.527
PM7_Energy_Gap_ev	9.537
PM7_Global_Hardness_ev	4.7685
PM7_Global_Softness_ev	0.2097095522701059
PM7_Chemical_Potential_ev	-4.7585
PM7_Electronigativity_ev	4.7585
PM7_Back_Donation_Energy_ev	-1.192125
PM7_Electrophilicity_ev	2.3742604854776137
OPENEYE_Name	(2~{S},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},12~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{b},9,9,12~{a}-heptamethyl-10,13-dioxo-1,3,4,5,6,6~{a},7,8,8~{a},11,12,14~{b}-dodecahydropicene-2-carboxylic acid
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C(=O)CCC5(C4C1=O)C)(C)C)C)C)C)(C(=O)O)C
Canonical_SMILES	O=C1C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C)C(=O)O
InChI	1/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/f/h33H
InChI_3D	1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1
AuxInfo	1/1/N:25,26,29,27,28,24,30,8,6,7,11,13,10,12,9,1,14,2,15,3,17,4,16,5,19,22,20,21,18,23,31,32,33,34/E:(1,2)(33,34)/F:25,26,29,27,28,24,30,8,6,7,11,13,10,12,9,1,14,2,15,3,17,4,16,5,19,22,20,21,18,23,31,32,34,33/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s6;;;;s8;s9;s10;;s2s14;s3;s8;s2s9;s4s17;s5s10s14;s7s16s17;s12s13s15;s11s16s18;s18;s19;s19;s20;s21;s22;s23;d3;d4;d5;s5;s1;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;s34;/rC:3.5105,3.0678,0;4.3987,2.5674,0;2.6401,2.5522,0;;4.9756,5.9155,0;.0015,1.0247,0;.8832,1.536,0;2.6562,-.5039,0;5.281,1.0517,0;6.9982,4.0965,0;3.5418,.0098,0;6.1565,1.5628,0;7.0072,3.0915,0;5.2574,4.0777,0;5.2686,3.0777,0;2.6493,1.5422,0;1.7702,.0051,0;4.4023,1.5534,0;.8855,-.5114,0;6.1179,4.5898,0;1.7692,1.0293,0;6.1432,2.582,0;3.5317,1.0396,0;5.2662,2.057,0;1.5307,-1.2754,0;-.2373,-1.8537,0;7.2253,5.9448,0;1.7621,2.7793,0;6.1346,3.582,0;3.524,2.0396,0;1.769,3.0434,0;-.8664,-.4993,0;5.3053,6.8596,0;3.9931,5.729,0;3.5051,3.5678,0;-.4909,.938,0;-.1699,1.4944,0;.5608,1.9182,0;1.2033,1.9201,0;2.9784,-.8863,0;2.3356,-.8876,0;5.6042,.6702,0;4.9615,.6671,0;7.1638,4.5683,0;7.4915,4.0147,0;4.0336,.1002,0;3.715,-.4592,0;6.648,1.6547,0;6.3311,1.0943,0;7.4988,3.1828,0;7.1825,2.6232,0;4.7661,3.985,0;5.0805,4.5454,0;4.8333,3.3238,0;2.6518,1.0422,0;1.3365,.2538,0;5.518,1.6251,0;5.0144,2.489,0;5.6982,2.3088,0;1.1487,-1.598,0;1.9127,-.9528,0;1.8533,-1.6574,0;.1462,-2.1745,0;-.6209,-1.5329,0;-.5581,-2.2372,0;6.8382,6.2612,0;7.6125,5.6284,0;7.5417,6.332,0;1.2621,2.7772,0;2.2621,2.7813,0;1.76,3.2793,0;5.6346,3.5777,0;6.6346,3.5863,0;6.1303,4.0819,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;3.6667,6.1078,0;
Duplicates	ChEBI16404
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16404.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16404.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16404.sdf