CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18298_s0 (6940)

Formula C₃₁H₄₈O₃

MW 468.72

InChIKey OOJSROHRRKVBFW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 83

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 8.06

logP 8.2083

PSA 54.37

MR 146.39

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.30998

PM7_Total_Energy_ev -5343.22477

PM7_Electronic_Energy_ev -58417.18633

PM7_Dipole_Debye 3.43478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.522

PM7_LUMO_Energy_ev -1.264

PM7_COSMO_Area_square_ang 486.62

PM7_COSMO_Volue_cubic_ang 673.84

PM7_Electron_Affinity_ev 1.264

PM7_Ionization_Energy_ev 9.522

PM7_Energy_Gap_ev 8.258

PM7_Global_Hardness_ev 4.129

PM7_Global_Softness_ev 0.2421893921046258

PM7_Chemical_Potential_ev -5.393

PM7_Electronigativity_ev 5.393

PM7_Back_Donation_Energy_ev -1.03225

PM7_Electrophilicity_ev 3.521972511503996

OPENEYE_Name (2~{S},3~{S})-2-hydroxy-3-methyl-2-[(~{E},7~{R},11~{R})-3,7,11,15-tetramethylhexadec-2-enyl]tetralin-1,4-dione

SMILES c1ccc2c(c1)C(=O)C(C(C2=O)(CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)O)C

Canonical_SMILES C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/C[C@]1(O)[C@H](C)C(=O)c2c(C1=O)cccc2)/C

InChI 1/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3

InChI_3D 1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,26-,31+/m1/s1

AuxInfo 1/0/N:15,16,18,17,13,14,1,2,22,23,21,25,26,28,27,24,20,3,4,9,19,29,31,30,10,11,5,6,7,8,12,32,33,34/E:(1,2)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;w9;s7;s8s11;s10;s11;;;;;s9s12;s10;s20;;;s21;s22;s22;s23;s23;s15s16s25;s17s24s27;s18s26s28;d7;d8;s12;s1;s2;s3;s4;s9;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s34;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;4.1577,2.8872,0;5.1425,3.0608,0;3.4748,.0022,0;3.4735,1.0079,0;5.7852,2.2947,0;3.8163,-.9377,0;10.1872,13.9947,0;9.5896,15.2765,0;7.4505,6.4774,0;8.8189,10.2361,0;3.8156,1.9476,0;5.4846,4.0005,0;5.8267,4.9402,0;8.5634,12.4575,0;7.195,8.6988,0;6.1688,5.8798,0;8.9055,13.3972,0;8.2213,11.5178,0;6.8529,7.7592,0;7.5371,9.6385,0;9.2475,14.3368,0;6.5108,6.8195,0;7.8792,10.5782,0;2.6037,-1.4989,0;2.5985,2.5124,0;5.1971,.7051,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.8363,3.2703,0;3.9672,.0892,0;5.4022,1.9734,0;6.1683,2.6161,0;6.1066,1.9117,0;4.2862,-.767,0;3.3463,-1.1084,0;3.987,-1.4076,0;10.0162,13.5249,0;10.3583,14.4646,0;10.657,13.8237,0;10.0595,15.1055,0;9.1198,15.4475,0;9.7607,15.7463,0;7.2795,6.0076,0;7.6216,6.9472,0;7.9203,6.3064,0;8.6478,9.7662,0;8.9899,10.7059,0;9.2887,10.065,0;4.2854,1.7765,0;3.3458,2.1186,0;5.9544,3.8294,0;5.0147,4.1715,0;6.2965,4.7691,0;5.3568,5.1112,0;8.0935,12.6285,0;9.0332,12.2865,0;7.6649,8.5278,0;6.7252,8.8699,0;6.6386,5.7088,0;5.6989,6.0509,0;9.3753,13.2261,0;8.4356,13.5682,0;7.7514,11.6889,0;8.6911,11.3468,0;6.3831,7.9302,0;7.3228,7.5881,0;8.0069,9.4674,0;7.0673,9.8095,0;8.7777,14.5079,0;6.041,6.9905,0;7.4094,10.7492,0;5.3684,.2353,0;

Duplicates ChEBI18298_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18298_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18298_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18298_s0.sdf

Formula	C₃₁H₄₈O₃
MW	468.72
InChIKey	OOJSROHRRKVBFW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	83
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	8.06
logP	8.2083
PSA	54.37
MR	146.39
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.30998
PM7_Total_Energy_ev	-5343.22477
PM7_Electronic_Energy_ev	-58417.18633
PM7_Dipole_Debye	3.43478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.522
PM7_LUMO_Energy_ev	-1.264
PM7_COSMO_Area_square_ang	486.62
PM7_COSMO_Volue_cubic_ang	673.84
PM7_Electron_Affinity_ev	1.264
PM7_Ionization_Energy_ev	9.522
PM7_Energy_Gap_ev	8.258
PM7_Global_Hardness_ev	4.129
PM7_Global_Softness_ev	0.2421893921046258
PM7_Chemical_Potential_ev	-5.393
PM7_Electronigativity_ev	5.393
PM7_Back_Donation_Energy_ev	-1.03225
PM7_Electrophilicity_ev	3.521972511503996
OPENEYE_Name	(2~{S},3~{S})-2-hydroxy-3-methyl-2-[(~{E},7~{R},11~{R})-3,7,11,15-tetramethylhexadec-2-enyl]tetralin-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C(C(C2=O)(CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)O)C
Canonical_SMILES	C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/C[C@]1(O)[C@H](C)C(=O)c2c(C1=O)cccc2)/C
InChI	1/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3
InChI_3D	1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,26-,31+/m1/s1
AuxInfo	1/0/N:15,16,18,17,13,14,1,2,22,23,21,25,26,28,27,24,20,3,4,9,19,29,31,30,10,11,5,6,7,8,12,32,33,34/E:(1,2)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;w9;s7;s8s11;s10;s11;;;;;s9s12;s10;s20;;;s21;s22;s22;s23;s23;s15s16s25;s17s24s27;s18s26s28;d7;d8;s12;s1;s2;s3;s4;s9;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s34;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;4.1577,2.8872,0;5.1425,3.0608,0;3.4748,.0022,0;3.4735,1.0079,0;5.7852,2.2947,0;3.8163,-.9377,0;10.1872,13.9947,0;9.5896,15.2765,0;7.4505,6.4774,0;8.8189,10.2361,0;3.8156,1.9476,0;5.4846,4.0005,0;5.8267,4.9402,0;8.5634,12.4575,0;7.195,8.6988,0;6.1688,5.8798,0;8.9055,13.3972,0;8.2213,11.5178,0;6.8529,7.7592,0;7.5371,9.6385,0;9.2475,14.3368,0;6.5108,6.8195,0;7.8792,10.5782,0;2.6037,-1.4989,0;2.5985,2.5124,0;5.1971,.7051,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.8363,3.2703,0;3.9672,.0892,0;5.4022,1.9734,0;6.1683,2.6161,0;6.1066,1.9117,0;4.2862,-.767,0;3.3463,-1.1084,0;3.987,-1.4076,0;10.0162,13.5249,0;10.3583,14.4646,0;10.657,13.8237,0;10.0595,15.1055,0;9.1198,15.4475,0;9.7607,15.7463,0;7.2795,6.0076,0;7.6216,6.9472,0;7.9203,6.3064,0;8.6478,9.7662,0;8.9899,10.7059,0;9.2887,10.065,0;4.2854,1.7765,0;3.3458,2.1186,0;5.9544,3.8294,0;5.0147,4.1715,0;6.2965,4.7691,0;5.3568,5.1112,0;8.0935,12.6285,0;9.0332,12.2865,0;7.6649,8.5278,0;6.7252,8.8699,0;6.6386,5.7088,0;5.6989,6.0509,0;9.3753,13.2261,0;8.4356,13.5682,0;7.7514,11.6889,0;8.6911,11.3468,0;6.3831,7.9302,0;7.3228,7.5881,0;8.0069,9.4674,0;7.0673,9.8095,0;8.7777,14.5079,0;6.041,6.9905,0;7.4094,10.7492,0;5.3684,.2353,0;
Duplicates	ChEBI18298_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18298_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18298_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18298_s0.sdf