CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191927_s0_t0 (105642)

Formula C₃₁H₄₆O₄

MW 482.7

InChIKey NHAJHKARKKFXMR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 35

Number_Rings 1

Number_Bonds 81

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

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 0

XLogP3 0

XLogP 4.58

logP 7.9635

PSA 71.44

MR 148.299

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.19401

PM7_Total_Energy_ev -5610.08646

PM7_Electronic_Energy_ev -62601.70801

PM7_Dipole_Debye 4.37433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -0.354

PM7_COSMO_Area_square_ang 492

PM7_COSMO_Volue_cubic_ang 679.23

PM7_Electron_Affinity_ev 0.354

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 8.785

PM7_Global_Hardness_ev 4.3925

PM7_Global_Softness_ev 0.22766078542970974

PM7_Chemical_Potential_ev -4.7465

PM7_Electronigativity_ev 4.7465

PM7_Back_Donation_Energy_ev -1.098125

PM7_Electrophilicity_ev 2.5645147694934547

OPENEYE_Name 5-hydroxy-4-[(2~{R})-2-methylbutanoyl]-2,2,6,6-tetrakis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione

SMILES C1(=C(C(C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C)(CC=C(C)C)CC=C(C)C)O)C(=O)C(C)CC

Canonical_SMILES CC[C@H](C(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C)C

InChI 1/C31H46O4/c1-11-24(10)26(32)25-27(33)30(16-12-20(2)3,17-13-21(4)5)29(35)31(28(25)34,18-14-22(6)7)19-15-23(8)9/h12-15,24,33H,11,16-19H2,1-10H3

InChI_3D 1S/C31H46O4/c1-11-24(10)26(32)25-27(33)30(16-12-20(2)3,17-13-21(4)5)29(35)31(28(25)34,18-14-22(6)7)19-15-23(8)9/h12-15,24,33H,11,16-19H2,1-10H3/t24-/m1/s1

AuxInfo 1/0/N:24,16,17,18,19,20,21,22,23,25,30,5,6,7,8,26,27,28,29,10,11,12,13,31,1,9,2,3,4,14,15,34,35,32,33/E:(2,3,4,5)(6,7,8,9)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s1;d5;d6;d7;d8;s2s4;s3s4;s10;s10;s11;s11;s12;s12;s13;s13;;;s5s14;s6s14;s7s15;s8s15;s24;s9s25s30;d3;d4;d9;s2;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;/rC:.8675,-.4975,0;;1.735,0,0;.8675,1.5129,0;-2.7073,.5223,0;-.9507,3.5856,0;2.4264,2.8819,0;4.4423,.5223,0;.8675,-1.4975,0;-3.3516,1.2871,0;-.3109,4.3542,0;3.4119,3.0517,0;4.7824,-.418,0;0,1.0052,0;1.735,1.0052,0;-4.336,1.1115,0;-3.0114,2.2275,0;-.6567,5.2925,0;.6745,4.1844,0;3.7576,3.99,0;4.0517,2.2831,0;5.7669,-.5936,0;4.1382,-1.1828,0;1.0015,-3.7296,0;-.4985,-1.1315,0;-1.7228,.6979,0;-.605,2.6473,0;2.0807,1.9435,0;3.4578,.6979,0;.5015,-2.8635,0;.0015,-1.9975,0;2.6003,-.5013,0;.8675,2.5129,0;1.7335,-1.9975,0;-1.5143,-.8772,0;-2.8774,.0522,0;-1.4435,3.6705,0;2.1065,3.2662,0;4.7644,.9047,0;-4.4238,1.6038,0;-4.8283,1.0237,0;-4.2482,.6193,0;-3.4816,2.3976,0;-2.5412,2.0574,0;-2.8413,2.6977,0;-.1875,5.4654,0;-1.1258,5.1197,0;-.8295,5.7617,0;.7594,4.6772,0;.5897,3.6917,0;1.1673,4.0995,0;3.2885,4.1628,0;4.2268,3.8171,0;3.9305,4.4592,0;4.436,2.603,0;3.6674,1.9632,0;4.3716,1.8988,0;5.8547,-.1014,0;5.6791,-1.0858,0;6.2591,-.6814,0;4.5205,-1.5049,0;3.7558,-.8607,0;3.816,-1.5652,0;.5685,-3.9796,0;1.4345,-3.4796,0;1.2515,-4.1626,0;-.0655,-.8815,0;-.7485,-.6985,0;-.9315,-1.3815,0;-1.8106,1.1902,0;-1.635,.2057,0;-.1358,2.8202,0;-1.0742,2.4744,0;2.5499,1.7707,0;1.6115,2.1164,0;3.5456,1.1902,0;3.37,.2057,0;.9345,-2.6135,0;.0685,-3.1135,0;-.4315,-2.2475,0;-1.9476,-.6278,0;

Duplicates ChEBI191927_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191927_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191927_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191927_s0_t0.sdf

Formula	C₃₁H₄₆O₄
MW	482.7
InChIKey	NHAJHKARKKFXMR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	35
Number_Rings	1
Number_Bonds	81
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
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	0
XLogP3	0
XLogP	4.58
logP	7.9635
PSA	71.44
MR	148.299
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.19401
PM7_Total_Energy_ev	-5610.08646
PM7_Electronic_Energy_ev	-62601.70801
PM7_Dipole_Debye	4.37433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-0.354
PM7_COSMO_Area_square_ang	492
PM7_COSMO_Volue_cubic_ang	679.23
PM7_Electron_Affinity_ev	0.354
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	8.785
PM7_Global_Hardness_ev	4.3925
PM7_Global_Softness_ev	0.22766078542970974
PM7_Chemical_Potential_ev	-4.7465
PM7_Electronigativity_ev	4.7465
PM7_Back_Donation_Energy_ev	-1.098125
PM7_Electrophilicity_ev	2.5645147694934547
OPENEYE_Name	5-hydroxy-4-[(2~{R})-2-methylbutanoyl]-2,2,6,6-tetrakis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
SMILES	C1(=C(C(C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C)(CC=C(C)C)CC=C(C)C)O)C(=O)C(C)CC
Canonical_SMILES	CC[C@H](C(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C)C
InChI	1/C31H46O4/c1-11-24(10)26(32)25-27(33)30(16-12-20(2)3,17-13-21(4)5)29(35)31(28(25)34,18-14-22(6)7)19-15-23(8)9/h12-15,24,33H,11,16-19H2,1-10H3
InChI_3D	1S/C31H46O4/c1-11-24(10)26(32)25-27(33)30(16-12-20(2)3,17-13-21(4)5)29(35)31(28(25)34,18-14-22(6)7)19-15-23(8)9/h12-15,24,33H,11,16-19H2,1-10H3/t24-/m1/s1
AuxInfo	1/0/N:24,16,17,18,19,20,21,22,23,25,30,5,6,7,8,26,27,28,29,10,11,12,13,31,1,9,2,3,4,14,15,34,35,32,33/E:(2,3,4,5)(6,7,8,9)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s1;d5;d6;d7;d8;s2s4;s3s4;s10;s10;s11;s11;s12;s12;s13;s13;;;s5s14;s6s14;s7s15;s8s15;s24;s9s25s30;d3;d4;d9;s2;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;/rC:.8675,-.4975,0;;1.735,0,0;.8675,1.5129,0;-2.7073,.5223,0;-.9507,3.5856,0;2.4264,2.8819,0;4.4423,.5223,0;.8675,-1.4975,0;-3.3516,1.2871,0;-.3109,4.3542,0;3.4119,3.0517,0;4.7824,-.418,0;0,1.0052,0;1.735,1.0052,0;-4.336,1.1115,0;-3.0114,2.2275,0;-.6567,5.2925,0;.6745,4.1844,0;3.7576,3.99,0;4.0517,2.2831,0;5.7669,-.5936,0;4.1382,-1.1828,0;1.0015,-3.7296,0;-.4985,-1.1315,0;-1.7228,.6979,0;-.605,2.6473,0;2.0807,1.9435,0;3.4578,.6979,0;.5015,-2.8635,0;.0015,-1.9975,0;2.6003,-.5013,0;.8675,2.5129,0;1.7335,-1.9975,0;-1.5143,-.8772,0;-2.8774,.0522,0;-1.4435,3.6705,0;2.1065,3.2662,0;4.7644,.9047,0;-4.4238,1.6038,0;-4.8283,1.0237,0;-4.2482,.6193,0;-3.4816,2.3976,0;-2.5412,2.0574,0;-2.8413,2.6977,0;-.1875,5.4654,0;-1.1258,5.1197,0;-.8295,5.7617,0;.7594,4.6772,0;.5897,3.6917,0;1.1673,4.0995,0;3.2885,4.1628,0;4.2268,3.8171,0;3.9305,4.4592,0;4.436,2.603,0;3.6674,1.9632,0;4.3716,1.8988,0;5.8547,-.1014,0;5.6791,-1.0858,0;6.2591,-.6814,0;4.5205,-1.5049,0;3.7558,-.8607,0;3.816,-1.5652,0;.5685,-3.9796,0;1.4345,-3.4796,0;1.2515,-4.1626,0;-.0655,-.8815,0;-.7485,-.6985,0;-.9315,-1.3815,0;-1.8106,1.1902,0;-1.635,.2057,0;-.1358,2.8202,0;-1.0742,2.4744,0;2.5499,1.7707,0;1.6115,2.1164,0;3.5456,1.1902,0;3.37,.2057,0;.9345,-2.6135,0;.0685,-3.1135,0;-.4315,-2.2475,0;-1.9476,-.6278,0;
Duplicates	ChEBI191927_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191927_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191927_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191927_s0_t0.sdf