CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182053_s0 (97345)

Formula C₂₅H₃₈O₄

MW 402.57

InChIKey CNEWEMXPRRKCTL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.52

logP 5.4519

PSA 52.6

MR 114.889

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.88704

PM7_Total_Energy_ev -4765.91679

PM7_Electronic_Energy_ev -44752.25834

PM7_Dipole_Debye 0.69291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.437

PM7_LUMO_Energy_ev 0.847

PM7_COSMO_Area_square_ang 418.65

PM7_COSMO_Volue_cubic_ang 518.9

PM7_Electron_Affinity_ev -0.847

PM7_Ionization_Energy_ev 9.437

PM7_Energy_Gap_ev 10.284

PM7_Global_Hardness_ev 5.142

PM7_Global_Softness_ev 0.19447685725398678

PM7_Chemical_Potential_ev -4.295

PM7_Electronigativity_ev 4.295

PM7_Back_Donation_Energy_ev -1.2855

PM7_Electrophilicity_ev 1.7937597238428626

OPENEYE_Name ~{O}1-methyl ~{O}4-[[(1~{R},4~{R},5~{S},9~{R},10~{R},13~{S})-5,9,13-trimethyl-5-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-14-enyl]methyl] butanedioate

SMILES C1=CC2(CCC3C1(C2)CCC4C3(CCCC4(C)COC(=O)CCC(=O)OC)C)C

Canonical_SMILES COC(=O)CCC(=O)OC[C@@]1(C)CCC[C@]2([C@H]1CC[C@]13[C@@H]2CC[C@@](C3)(C=C1)C)C

InChI 1/C25H38O4/c1-22-12-8-19-24(3)11-5-10-23(2,17-29-21(27)7-6-20(26)28-4)18(24)9-13-25(19,16-22)15-14-22/h14-15,18-19H,5-13,16-17H2,1-4H3

InChI_3D 1S/C25H38O4/c1-22-12-8-19-24(3)11-5-10-23(2,17-29-21(27)7-6-20(26)28-4)18(24)9-13-25(19,16-22)15-14-22/h14-15,18-19H,5-13,16-17H2,1-4H3/t18-,19+,22+,23+,24-,25-/m0/s1

AuxInfo 1/0/N:19,21,20,22,5,23,24,7,6,11,10,9,8,2,1,12,25,14,13,3,4,16,18,17,15,26,27,28,29/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s6;s7;s5;s5;;s7;s6;s1s8s12s13;s2s9s12;s10s13s14;s11s14;s16;s17;s18;;s3;s4s23;s18;d3;d4;s3s22;s4s25;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/rC:-3.4752,3.0056,0;-3.4702,4.0112,0;-6.6035,-2.93,0;-3.7814,-1.9123,0;.511,.8811,0;-2.531,.8878,0;-1.0199,3.5012,0;-3.0338,1.7642,0;-1.5199,4.3728,0;.0042,1.767,0;;-1.9252,3.4445,0;-1.5199,2.6351,0;-1.5226,.8832,0;-2.531,2.6351,0;-2.5255,4.3728,0;-1.0115,1.7642,0;-1.0179,.0049,0;-2.8436,6.0936,0;-.5112,.8983,0;-.7207,-1.7197,0;-8.3083,-2.6242,0;-5.6628,-2.5907,0;-4.7221,-2.2515,0;-2.6641,-.5888,0;-6.7801,-3.9143,0;-3.0173,-2.5573,0;-7.3676,-2.2849,0;-3.6048,-.928,0;-3.889,2.725,0;-3.8814,4.2956,0;.8951,1.2012,0;.8932,.5587,0;-2.4461,.3951,0;-3.0014,.7184,0;-.6363,3.8219,0;-.6372,3.1795,0;-3.4174,1.4435,0;-3.4165,2.0859,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-.0829,2.2594,0;.4743,1.9372,0;.4693,-.1724,0;-.0887,-.4921,0;-1.5403,3.7636,0;-1.563,3.0998,0;-1.7689,2.2015,0;-1.7712,1.317,0;-3.3353,6.0028,0;-2.3519,6.1845,0;-2.9345,6.5853,0;-.0783,1.1485,0;-.9441,.6482,0;-.2611,.4654,0;-.228,-1.6348,0;-1.2135,-1.8046,0;-.6358,-2.2124,0;-8.478,-2.1538,0;-8.1387,-3.0945,0;-8.7787,-2.7938,0;-5.8324,-2.1204,0;-5.4932,-3.0611,0;-4.5525,-2.7219,0;-4.8917,-1.7812,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;

Duplicates ChEBI182053_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182053_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182053_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182053_s0.sdf

Formula	C₂₅H₃₈O₄
MW	402.57
InChIKey	CNEWEMXPRRKCTL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.52
logP	5.4519
PSA	52.6
MR	114.889
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.88704
PM7_Total_Energy_ev	-4765.91679
PM7_Electronic_Energy_ev	-44752.25834
PM7_Dipole_Debye	0.69291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.437
PM7_LUMO_Energy_ev	0.847
PM7_COSMO_Area_square_ang	418.65
PM7_COSMO_Volue_cubic_ang	518.9
PM7_Electron_Affinity_ev	-0.847
PM7_Ionization_Energy_ev	9.437
PM7_Energy_Gap_ev	10.284
PM7_Global_Hardness_ev	5.142
PM7_Global_Softness_ev	0.19447685725398678
PM7_Chemical_Potential_ev	-4.295
PM7_Electronigativity_ev	4.295
PM7_Back_Donation_Energy_ev	-1.2855
PM7_Electrophilicity_ev	1.7937597238428626
OPENEYE_Name	~{O}1-methyl ~{O}4-[[(1~{R},4~{R},5~{S},9~{R},10~{R},13~{S})-5,9,13-trimethyl-5-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-14-enyl]methyl] butanedioate
SMILES	C1=CC2(CCC3C1(C2)CCC4C3(CCCC4(C)COC(=O)CCC(=O)OC)C)C
Canonical_SMILES	COC(=O)CCC(=O)OC[C@@]1(C)CCC[C@]2([C@H]1CC[C@]13[C@@H]2CC[C@@](C3)(C=C1)C)C
InChI	1/C25H38O4/c1-22-12-8-19-24(3)11-5-10-23(2,17-29-21(27)7-6-20(26)28-4)18(24)9-13-25(19,16-22)15-14-22/h14-15,18-19H,5-13,16-17H2,1-4H3
InChI_3D	1S/C25H38O4/c1-22-12-8-19-24(3)11-5-10-23(2,17-29-21(27)7-6-20(26)28-4)18(24)9-13-25(19,16-22)15-14-22/h14-15,18-19H,5-13,16-17H2,1-4H3/t18-,19+,22+,23+,24-,25-/m0/s1
AuxInfo	1/0/N:19,21,20,22,5,23,24,7,6,11,10,9,8,2,1,12,25,14,13,3,4,16,18,17,15,26,27,28,29/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s6;s7;s5;s5;;s7;s6;s1s8s12s13;s2s9s12;s10s13s14;s11s14;s16;s17;s18;;s3;s4s23;s18;d3;d4;s3s22;s4s25;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/rC:-3.4752,3.0056,0;-3.4702,4.0112,0;-6.6035,-2.93,0;-3.7814,-1.9123,0;.511,.8811,0;-2.531,.8878,0;-1.0199,3.5012,0;-3.0338,1.7642,0;-1.5199,4.3728,0;.0042,1.767,0;;-1.9252,3.4445,0;-1.5199,2.6351,0;-1.5226,.8832,0;-2.531,2.6351,0;-2.5255,4.3728,0;-1.0115,1.7642,0;-1.0179,.0049,0;-2.8436,6.0936,0;-.5112,.8983,0;-.7207,-1.7197,0;-8.3083,-2.6242,0;-5.6628,-2.5907,0;-4.7221,-2.2515,0;-2.6641,-.5888,0;-6.7801,-3.9143,0;-3.0173,-2.5573,0;-7.3676,-2.2849,0;-3.6048,-.928,0;-3.889,2.725,0;-3.8814,4.2956,0;.8951,1.2012,0;.8932,.5587,0;-2.4461,.3951,0;-3.0014,.7184,0;-.6363,3.8219,0;-.6372,3.1795,0;-3.4174,1.4435,0;-3.4165,2.0859,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-.0829,2.2594,0;.4743,1.9372,0;.4693,-.1724,0;-.0887,-.4921,0;-1.5403,3.7636,0;-1.563,3.0998,0;-1.7689,2.2015,0;-1.7712,1.317,0;-3.3353,6.0028,0;-2.3519,6.1845,0;-2.9345,6.5853,0;-.0783,1.1485,0;-.9441,.6482,0;-.2611,.4654,0;-.228,-1.6348,0;-1.2135,-1.8046,0;-.6358,-2.2124,0;-8.478,-2.1538,0;-8.1387,-3.0945,0;-8.7787,-2.7938,0;-5.8324,-2.1204,0;-5.4932,-3.0611,0;-4.5525,-2.7219,0;-4.8917,-1.7812,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;
Duplicates	ChEBI182053_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182053_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182053_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182053_s0.sdf