CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI24236 (7450)

Formula C₂₀H₂₆O₇

MW 378.42

InChIKey AUKMHZZVLPQAOX-VMPQFEPQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 7

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP 2.1403

PSA 132.13

MR 95.0592

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.44242

PM7_Total_Energy_ev -4876.24775

PM7_Electronic_Energy_ev -44280.60837

PM7_Dipole_Debye 1.95529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.936

PM7_LUMO_Energy_ev 0.622

PM7_COSMO_Area_square_ang 327.4

PM7_COSMO_Volue_cubic_ang 436.53

PM7_Electron_Affinity_ev -0.622

PM7_Ionization_Energy_ev 9.936

PM7_Energy_Gap_ev 10.558

PM7_Global_Hardness_ev 5.279

PM7_Global_Softness_ev 0.18942981625307823

PM7_Chemical_Potential_ev -4.657

PM7_Electronigativity_ev 4.657

PM7_Back_Donation_Energy_ev -1.31975

PM7_Electrophilicity_ev 2.054143682515628

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

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

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

InChI 1/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/f/h21,23,25H

InChI_3D 1S/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/t11-,12-,13-,17-,18+,19+,20-/m1/s1

AuxInfo 1/1/N:2,20,7,8,11,10,9,6,12,1,14,13,15,3,5,4,18,19,16,17,21,24,23,26,22,25,27/E:(21,22)(23,24)(25,26)/F:2,20,7,8,11,10,9,6,12,1,14,13,15,3,5,4,18,19,16,17,24,21,26,23,25,22,27/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;;s8;s7;s7;;s3;s8;s13;s1s9s12;s4s10s14s15;s5s11s15;s6s12s13s14;s18;d3;d4;d5;s3;s4;s5;s16;s2;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s20;s20;s20;s24;s25;s26;s27;/rC:-2.4639,4.3375,0;-3.2864,4.9063,0;-2.7099,.485,0;1.0957,3.1749,0;-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;-.2034,2.0024,0;-.9181,.4145,0;-1.5256,2.9629,0;-1.3487,-1.2817,0;-2.2083,-.3801,0;.8866,4.1528,0;-2.3508,1.3878,0;-3.7099,.4832,0;2.0471,2.867,0;-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;.8368,2.0809,0;1.2146,1.5598,0;.3585,-.3485,0;-.2814,-.4133,0;-.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;-3.9591,.0497,0;2.4183,3.202,0;-2.976,-.303,0;-2.1731,5.8493,0;

Duplicates ChEBI24236

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24236.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24236.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24236.sdf

Formula	C₂₀H₂₆O₇
MW	378.42
InChIKey	AUKMHZZVLPQAOX-VMPQFEPQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	7
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	2.1403
PSA	132.13
MR	95.0592
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.44242
PM7_Total_Energy_ev	-4876.24775
PM7_Electronic_Energy_ev	-44280.60837
PM7_Dipole_Debye	1.95529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.936
PM7_LUMO_Energy_ev	0.622
PM7_COSMO_Area_square_ang	327.4
PM7_COSMO_Volue_cubic_ang	436.53
PM7_Electron_Affinity_ev	-0.622
PM7_Ionization_Energy_ev	9.936
PM7_Energy_Gap_ev	10.558
PM7_Global_Hardness_ev	5.279
PM7_Global_Softness_ev	0.18942981625307823
PM7_Chemical_Potential_ev	-4.657
PM7_Electronigativity_ev	4.657
PM7_Back_Donation_Energy_ev	-1.31975
PM7_Electrophilicity_ev	2.054143682515628
OPENEYE_Name	(1~{S},2~{S},3~{R},4~{R},8~{R},9~{R},12~{S})-12-hydroxy-4-methyl-13-methylene-tetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4,8-tricarboxylic acid
SMILES	C1(=C)CC23CC1(CCC2C4(CCCC(C4C3C(=O)O)(C(=O)O)C)C(=O)O)O
Canonical_SMILES	OC(=O)[C@H]1[C@H]2[C@]([C@H]3[C@]41CC(=C)[C@](C4)(O)CC3)(CCC[C@@]2(C)C(=O)O)C(=O)O
InChI	1/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/f/h21,23,25H
InChI_3D	1S/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/t11-,12-,13-,17-,18+,19+,20-/m1/s1
AuxInfo	1/1/N:2,20,7,8,11,10,9,6,12,1,14,13,15,3,5,4,18,19,16,17,21,24,23,26,22,25,27/E:(21,22)(23,24)(25,26)/F:2,20,7,8,11,10,9,6,12,1,14,13,15,3,5,4,18,19,16,17,24,21,26,23,25,22,27/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;;s8;s7;s7;;s3;s8;s13;s1s9s12;s4s10s14s15;s5s11s15;s6s12s13s14;s18;d3;d4;d5;s3;s4;s5;s16;s2;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s20;s20;s20;s24;s25;s26;s27;/rC:-2.4639,4.3375,0;-3.2864,4.9063,0;-2.7099,.485,0;1.0957,3.1749,0;-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;-.2034,2.0024,0;-.9181,.4145,0;-1.5256,2.9629,0;-1.3487,-1.2817,0;-2.2083,-.3801,0;.8866,4.1528,0;-2.3508,1.3878,0;-3.7099,.4832,0;2.0471,2.867,0;-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;.8368,2.0809,0;1.2146,1.5598,0;.3585,-.3485,0;-.2814,-.4133,0;-.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;-3.9591,.0497,0;2.4183,3.202,0;-2.976,-.303,0;-2.1731,5.8493,0;
Duplicates	ChEBI24236
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24236.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24236.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24236.sdf