CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191927_s0_t1 (105643)

Formula C₃₁H₄₅O₄

MW 481.69

InChIKey FGLSYFPGSJQUAZ-BHWDSDKZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 81

Number_Heavy_Atoms 35

Number_Rings 1

Number_Bonds 81

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.95

logP 7.9635

PSA 71.44

MR 148.299

ABS 0.85

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.49869

PM7_Total_Energy_ev -5598.57984

PM7_Electronic_Energy_ev -62261.72052

PM7_Dipole_Debye 10.62034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.681

PM7_LUMO_Energy_ev 3.377

PM7_COSMO_Area_square_ang 486.54

PM7_COSMO_Volue_cubic_ang 677.42

PM7_Electron_Affinity_ev -3.377

PM7_Ionization_Energy_ev 4.681

PM7_Energy_Gap_ev 8.058

PM7_Global_Hardness_ev 4.029

PM7_Global_Softness_ev 0.2482005460412013

PM7_Chemical_Potential_ev -0.652

PM7_Electronigativity_ev 0.652

PM7_Back_Donation_Energy_ev -1.00725

PM7_Electrophilicity_ev 0.052755522462149415

OPENEYE_Name (2~{R})-2-methyl-1-[3,3,5,5-tetrakis(3-methylbut-2-enyl)-2,4,6-trioxo-cyclohexylidene]butan-1-olate

SMILES C1(=C(C(C)CC)[O-])C(=O)C(C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C)(CC=C(C)C)CC=C(C)C

Canonical_SMILES CC[C@H](C(=C1C(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C)O)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/h12-15,24,32H,11,16-19H2,1-10H3/p-1/fC31H45O4/h32h/q-1

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/h12-15,24,32H,11,16-19H2,1-10H3/t24-/m1/s1

AuxInfo 1/1/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)(27,28)(30,31)(33,34)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;d1;d5;d6;d7;d8;s2s4;s3s4;s10;s10;s11;s11;s12;s12;s13;s13;;;s5s14;s6s14;s7s15;s8s15;s24;s9s25s30;d3;d4;s9;d2;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;/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,-2.2475,0;-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,-4.4796,0;-.4985,-1.8815,0;-1.7228,.6979,0;-.605,2.6473,0;2.0807,1.9435,0;3.4578,.6979,0;.5015,-3.6135,0;.0015,-2.7475,0;2.6003,-.5013,0;.8675,2.5129,0;1.7335,-2.7475,0;-.8653,-.5013,0;-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,-4.7296,0;1.4345,-4.2296,0;1.2515,-4.9126,0;-.0655,-1.6315,0;-.7485,-1.4485,0;-.9315,-2.1315,0;-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,-3.3635,0;.0685,-3.8635,0;-.4315,-2.9975,0;

Duplicates ChEBI191927_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191927_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191927_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191927_s0_t1.sdf

Formula	C₃₁H₄₅O₄
MW	481.69
InChIKey	FGLSYFPGSJQUAZ-BHWDSDKZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	81
Number_Heavy_Atoms	35
Number_Rings	1
Number_Bonds	81
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.95
logP	7.9635
PSA	71.44
MR	148.299
ABS	0.85
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.49869
PM7_Total_Energy_ev	-5598.57984
PM7_Electronic_Energy_ev	-62261.72052
PM7_Dipole_Debye	10.62034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.681
PM7_LUMO_Energy_ev	3.377
PM7_COSMO_Area_square_ang	486.54
PM7_COSMO_Volue_cubic_ang	677.42
PM7_Electron_Affinity_ev	-3.377
PM7_Ionization_Energy_ev	4.681
PM7_Energy_Gap_ev	8.058
PM7_Global_Hardness_ev	4.029
PM7_Global_Softness_ev	0.2482005460412013
PM7_Chemical_Potential_ev	-0.652
PM7_Electronigativity_ev	0.652
PM7_Back_Donation_Energy_ev	-1.00725
PM7_Electrophilicity_ev	0.052755522462149415
OPENEYE_Name	(2~{R})-2-methyl-1-[3,3,5,5-tetrakis(3-methylbut-2-enyl)-2,4,6-trioxo-cyclohexylidene]butan-1-olate
SMILES	C1(=C(C(C)CC)[O-])C(=O)C(C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C)(CC=C(C)C)CC=C(C)C
Canonical_SMILES	CC[C@H](C(=C1C(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C)O)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/h12-15,24,32H,11,16-19H2,1-10H3/p-1/fC31H45O4/h32h/q-1
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/h12-15,24,32H,11,16-19H2,1-10H3/t24-/m1/s1
AuxInfo	1/1/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)(27,28)(30,31)(33,34)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;d1;d5;d6;d7;d8;s2s4;s3s4;s10;s10;s11;s11;s12;s12;s13;s13;;;s5s14;s6s14;s7s15;s8s15;s24;s9s25s30;d3;d4;s9;d2;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;/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,-2.2475,0;-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,-4.4796,0;-.4985,-1.8815,0;-1.7228,.6979,0;-.605,2.6473,0;2.0807,1.9435,0;3.4578,.6979,0;.5015,-3.6135,0;.0015,-2.7475,0;2.6003,-.5013,0;.8675,2.5129,0;1.7335,-2.7475,0;-.8653,-.5013,0;-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,-4.7296,0;1.4345,-4.2296,0;1.2515,-4.9126,0;-.0655,-1.6315,0;-.7485,-1.4485,0;-.9315,-2.1315,0;-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,-3.3635,0;.0685,-3.8635,0;-.4315,-2.9975,0;
Duplicates	ChEBI191927_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191927_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191927_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191927_s0_t1.sdf