CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27433 (7600)

Formula C₂₀H₂₈O₅

MW 348.44

InChIKey CZEMYYICWZPENF-NPQUBYNZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 3.0756

PSA 94.83

MR 93.2874

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.70484

PM7_Total_Energy_ev -4312.34324

PM7_Electronic_Energy_ev -38866.79888

PM7_Dipole_Debye 1.3023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.865

PM7_LUMO_Energy_ev 0.706

PM7_COSMO_Area_square_ang 319.19

PM7_COSMO_Volue_cubic_ang 423.06

PM7_Electron_Affinity_ev -0.706

PM7_Ionization_Energy_ev 9.865

PM7_Energy_Gap_ev 10.571

PM7_Global_Hardness_ev 5.2855

PM7_Global_Softness_ev 0.1891968593321351

PM7_Chemical_Potential_ev -4.5795

PM7_Electronigativity_ev 4.5795

PM7_Back_Donation_Energy_ev -1.321375

PM7_Electrophilicity_ev 1.983901262889036

OPENEYE_Name (1~{S},2~{S},3~{S},4~{R},8~{S},9~{S},12~{S})-12-hydroxy-4,8-dimethyl-13-methylene-tetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid

SMILES C1(=C)CC23CC1(CCC2C4(CCCC(C4C3C(=O)O)(C(=O)O)C)C)O

Canonical_SMILES OC(=O)[C@H]1[C@H]2[C@@]([C@H]3[C@]41CC(=C)[C@](C4)(O)CC3)(C)CCC[C@@]2(C)C(=O)O

InChI 1/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/f/h21,23H

InChI_3D 1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1

AuxInfo 1/1/N:2,20,19,6,7,10,9,8,5,11,1,13,12,14,3,4,18,16,17,15,21,23,22,24,25/E:(21,22)(23,24)/F:2,20,19,6,7,10,9,8,5,11,1,13,12,14,3,4,18,16,17,15,23,21,24,22,25/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s7;s6;s6;;s3;s7;s12;s1s8s11;s4s9s14;s5s11s12s13;s10s13s14;s16;s18;d3;d4;s3;s4;s15;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s23;s24;s25;/rC:-2.4639,4.3375,0;-3.2864,4.9063,0;-2.7099,.485,0;-1.9154,.4876,0;-2.4689,3.333,0;.8171,.5907,0;-.0174,3.8317,0;-.5155,4.6988,0;;.7159,1.5957,0;-.9204,3.7714,0;-1.8377,2.0022,0;-.5155,2.9629,0;-1.0205,1.4119,0;-1.5201,4.6988,0;-.9181,.4145,0;-1.5256,2.9629,0;-.2034,2.0024,0;-1.3487,-1.2817,0;1.0957,3.1749,0;-2.2083,-.3801,0;-2.3508,1.3878,0;-3.7099,.4832,0;-2.4774,-.3396,0;-1.7019,5.6821,0;-3.7383,4.6924,0;-3.2457,5.4047,0;-2.593,2.8487,0;-2.9648,3.3968,0;1.2982,.7267,0;1.0349,.1406,0;.3658,4.1529,0;.366,3.5108,0;-.602,5.1913,0;-.0454,4.8691,0;.3585,-.3485,0;-.2814,-.4133,0;.8368,2.0809,0;1.2146,1.5598,0;-.5354,4.0905,0;-.5582,3.4267,0;-2.2947,2.2051,0;-.0182,2.9114,0;-.5642,1.2074,0;-.8641,-1.4047,0;-1.4717,-1.7663,0;-1.8333,-1.1587,0;.7607,3.5461,0;1.4307,2.8037,0;1.4669,3.5099,0;-3.9591,.0497,0;-2.976,-.303,0;-2.1731,5.8493,0;

Duplicates ChEBI27433

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27433.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27433.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27433.sdf

Formula	C₂₀H₂₈O₅
MW	348.44
InChIKey	CZEMYYICWZPENF-NPQUBYNZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	3.0756
PSA	94.83
MR	93.2874
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.70484
PM7_Total_Energy_ev	-4312.34324
PM7_Electronic_Energy_ev	-38866.79888
PM7_Dipole_Debye	1.3023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.865
PM7_LUMO_Energy_ev	0.706
PM7_COSMO_Area_square_ang	319.19
PM7_COSMO_Volue_cubic_ang	423.06
PM7_Electron_Affinity_ev	-0.706
PM7_Ionization_Energy_ev	9.865
PM7_Energy_Gap_ev	10.571
PM7_Global_Hardness_ev	5.2855
PM7_Global_Softness_ev	0.1891968593321351
PM7_Chemical_Potential_ev	-4.5795
PM7_Electronigativity_ev	4.5795
PM7_Back_Donation_Energy_ev	-1.321375
PM7_Electrophilicity_ev	1.983901262889036
OPENEYE_Name	(1~{S},2~{S},3~{S},4~{R},8~{S},9~{S},12~{S})-12-hydroxy-4,8-dimethyl-13-methylene-tetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid
SMILES	C1(=C)CC23CC1(CCC2C4(CCCC(C4C3C(=O)O)(C(=O)O)C)C)O
Canonical_SMILES	OC(=O)[C@H]1[C@H]2[C@@]([C@H]3[C@]41CC(=C)[C@](C4)(O)CC3)(C)CCC[C@@]2(C)C(=O)O
InChI	1/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/f/h21,23H
InChI_3D	1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1
AuxInfo	1/1/N:2,20,19,6,7,10,9,8,5,11,1,13,12,14,3,4,18,16,17,15,21,23,22,24,25/E:(21,22)(23,24)/F:2,20,19,6,7,10,9,8,5,11,1,13,12,14,3,4,18,16,17,15,23,21,24,22,25/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s7;s6;s6;;s3;s7;s12;s1s8s11;s4s9s14;s5s11s12s13;s10s13s14;s16;s18;d3;d4;s3;s4;s15;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s23;s24;s25;/rC:-2.4639,4.3375,0;-3.2864,4.9063,0;-2.7099,.485,0;-1.9154,.4876,0;-2.4689,3.333,0;.8171,.5907,0;-.0174,3.8317,0;-.5155,4.6988,0;;.7159,1.5957,0;-.9204,3.7714,0;-1.8377,2.0022,0;-.5155,2.9629,0;-1.0205,1.4119,0;-1.5201,4.6988,0;-.9181,.4145,0;-1.5256,2.9629,0;-.2034,2.0024,0;-1.3487,-1.2817,0;1.0957,3.1749,0;-2.2083,-.3801,0;-2.3508,1.3878,0;-3.7099,.4832,0;-2.4774,-.3396,0;-1.7019,5.6821,0;-3.7383,4.6924,0;-3.2457,5.4047,0;-2.593,2.8487,0;-2.9648,3.3968,0;1.2982,.7267,0;1.0349,.1406,0;.3658,4.1529,0;.366,3.5108,0;-.602,5.1913,0;-.0454,4.8691,0;.3585,-.3485,0;-.2814,-.4133,0;.8368,2.0809,0;1.2146,1.5598,0;-.5354,4.0905,0;-.5582,3.4267,0;-2.2947,2.2051,0;-.0182,2.9114,0;-.5642,1.2074,0;-.8641,-1.4047,0;-1.4717,-1.7663,0;-1.8333,-1.1587,0;.7607,3.5461,0;1.4307,2.8037,0;1.4669,3.5099,0;-3.9591,.0497,0;-2.976,-.303,0;-2.1731,5.8493,0;
Duplicates	ChEBI27433
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27433.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27433.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27433.sdf