CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29601 (8724)

Formula C₂₀H₂₈O₄

MW 332.44

InChIKey DHEPJQQWDJWPJY-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.1899

PSA 74.6

MR 91.7156

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.04941

PM7_Total_Energy_ev -4016.36621

PM7_Electronic_Energy_ev -35778.99903

PM7_Dipole_Debye 3.61623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.903

PM7_LUMO_Energy_ev 0.551

PM7_COSMO_Area_square_ang 317.19

PM7_COSMO_Volue_cubic_ang 414.36

PM7_Electron_Affinity_ev -0.551

PM7_Ionization_Energy_ev 9.903

PM7_Energy_Gap_ev 10.454

PM7_Global_Hardness_ev 5.227

PM7_Global_Softness_ev 0.1913143294432753

PM7_Chemical_Potential_ev -4.676

PM7_Electronigativity_ev 4.676

PM7_Back_Donation_Energy_ev -1.30675

PM7_Electrophilicity_ev 2.091541610866654

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

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

Canonical_SMILES O=C[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/C20H28O4/c1-12-9-19-11-20(12,24)8-5-14(19)17(2)6-4-7-18(3,16(22)23)15(17)13(19)10-21/h10,13-15,24H,1,4-9,11H2,2-3H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H28O4/c1-12-9-19-11-20(12,24)8-5-14(19)17(2)6-4-7-18(3,16(22)23)15(17)13(19)10-21/h10,13-15,24H,1,4-9,11H2,2-3H3,(H,22,23)/t13-,14-,15-,17-,18+,19+,20-/m0/s1

AuxInfo 1/1/N:2,20,19,6,7,10,9,8,5,3,11,1,12,13,14,4,18,16,17,15,21,22,23,24/E:(22,23)/F:2,20,19,6,7,10,9,8,5,3,11,1,12,13,14,4,18,16,17,15,21,23,22,24/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s7;s6;s6;;s3;s7;s12;s1s8s11;s4s9s14;s5s11s12s13;s10s13s14;s16;s18;d3;d4;s4;s15;s2;s2;s3;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;/rC:-2.4639,4.3375,0;-3.2864,4.9063,0;-3.4371,2.7125,0;-1.3487,-1.2817,0;-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;-2.6634,.5424,0;1.0957,3.1749,0;-4.2455,2.1239,0;-2.3111,-1.5532,0;-.6323,-1.9794,0;-1.7019,5.6821,0;-3.7383,4.6924,0;-3.2457,5.4047,0;-3.4898,3.2097,0;-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;-2.0869,1.5687,0;-.0182,2.9114,0;-.5642,1.2074,0;-2.7,.0437,0;-2.6269,1.0411,0;-3.1621,.579,0;.7607,3.5461,0;1.4307,2.8037,0;1.4669,3.5099,0;-.7554,-2.464,0;-2.1731,5.8493,0;

Duplicates ChEBI29601

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29601.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29601.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29601.sdf

Formula	C₂₀H₂₈O₄
MW	332.44
InChIKey	DHEPJQQWDJWPJY-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.1899
PSA	74.6
MR	91.7156
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.04941
PM7_Total_Energy_ev	-4016.36621
PM7_Electronic_Energy_ev	-35778.99903
PM7_Dipole_Debye	3.61623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.903
PM7_LUMO_Energy_ev	0.551
PM7_COSMO_Area_square_ang	317.19
PM7_COSMO_Volue_cubic_ang	414.36
PM7_Electron_Affinity_ev	-0.551
PM7_Ionization_Energy_ev	9.903
PM7_Energy_Gap_ev	10.454
PM7_Global_Hardness_ev	5.227
PM7_Global_Softness_ev	0.1913143294432753
PM7_Chemical_Potential_ev	-4.676
PM7_Electronigativity_ev	4.676
PM7_Back_Donation_Energy_ev	-1.30675
PM7_Electrophilicity_ev	2.091541610866654
OPENEYE_Name	(1~{S},2~{S},3~{S},4~{R},8~{S},9~{S},12~{S})-2-formyl-12-hydroxy-4,8-dimethyl-13-methylene-tetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-4-carboxylic acid
SMILES	C1(=C)CC23CC1(CCC2C4(CCCC(C4C3C=O)(C(=O)O)C)C)O
Canonical_SMILES	O=C[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/C20H28O4/c1-12-9-19-11-20(12,24)8-5-14(19)17(2)6-4-7-18(3,16(22)23)15(17)13(19)10-21/h10,13-15,24H,1,4-9,11H2,2-3H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H28O4/c1-12-9-19-11-20(12,24)8-5-14(19)17(2)6-4-7-18(3,16(22)23)15(17)13(19)10-21/h10,13-15,24H,1,4-9,11H2,2-3H3,(H,22,23)/t13-,14-,15-,17-,18+,19+,20-/m0/s1
AuxInfo	1/1/N:2,20,19,6,7,10,9,8,5,3,11,1,12,13,14,4,18,16,17,15,21,22,23,24/E:(22,23)/F:2,20,19,6,7,10,9,8,5,3,11,1,12,13,14,4,18,16,17,15,21,23,22,24/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s7;s6;s6;;s3;s7;s12;s1s8s11;s4s9s14;s5s11s12s13;s10s13s14;s16;s18;d3;d4;s4;s15;s2;s2;s3;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;/rC:-2.4639,4.3375,0;-3.2864,4.9063,0;-3.4371,2.7125,0;-1.3487,-1.2817,0;-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;-2.6634,.5424,0;1.0957,3.1749,0;-4.2455,2.1239,0;-2.3111,-1.5532,0;-.6323,-1.9794,0;-1.7019,5.6821,0;-3.7383,4.6924,0;-3.2457,5.4047,0;-3.4898,3.2097,0;-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;-2.0869,1.5687,0;-.0182,2.9114,0;-.5642,1.2074,0;-2.7,.0437,0;-2.6269,1.0411,0;-3.1621,.579,0;.7607,3.5461,0;1.4307,2.8037,0;1.4669,3.5099,0;-.7554,-2.464,0;-2.1731,5.8493,0;
Duplicates	ChEBI29601
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29601.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29601.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29601.sdf