CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15610 (5013)

Formula C₂₀H₂₈O₃

MW 316.44

InChIKey ZCTUNYRXJKLWPY-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 4.075

PSA 54.37

MR 90.5158

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.91694

PM7_Total_Energy_ev -3721.05023

PM7_Electronic_Energy_ev -33168.13585

PM7_Dipole_Debye 3.22554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.872

PM7_LUMO_Energy_ev 0.627

PM7_COSMO_Area_square_ang 309.37

PM7_COSMO_Volue_cubic_ang 402.8

PM7_Electron_Affinity_ev -0.627

PM7_Ionization_Energy_ev 9.872

PM7_Energy_Gap_ev 10.499

PM7_Global_Hardness_ev 5.2495

PM7_Global_Softness_ev 0.1904943327935994

PM7_Chemical_Potential_ev -4.6225

PM7_Electronigativity_ev 4.6225

PM7_Back_Donation_Energy_ev -1.312375

PM7_Electrophilicity_ev 2.0351944232784076

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

SMILES C1(=C)CC23CC1CCC2C4(CCCC(C4C3C=O)(C(=O)O)C)C

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

InChI 1/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19-,20-/m1/s1

AuxInfo 1/1/N:2,20,19,6,7,8,10,9,5,11,3,1,12,13,14,15,4,18,16,17,21,22,23/E:(22,23)/F:2,20,19,6,7,8,10,9,5,11,3,1,12,13,14,15,4,18,16,17,21,23,22/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s7;s6;s6;;s1s7s11;s3;s8;s13;s4s9s15;s5s11s13s14;s10s14s15;s16;s18;d3;d4;s4;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s23;/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;-.5155,4.6988,0;-.0174,3.8317,0;;.7159,1.5957,0;-.9204,3.7714,0;-1.5201,4.6988,0;-1.8377,2.0022,0;-.5155,2.9629,0;-1.0205,1.4119,0;-.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;-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;-.602,5.1913,0;-.0454,4.8691,0;.3658,4.1529,0;.366,3.5108,0;.3585,-.3485,0;-.2814,-.4133,0;.8368,2.0809,0;1.2146,1.5598,0;-.5354,4.0905,0;-.5582,3.4267,0;-1.611,5.1905,0;-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;

Duplicates ChEBI15610;ChEBI181385_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15610.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15610.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15610.sdf

Formula	C₂₀H₂₈O₃
MW	316.44
InChIKey	ZCTUNYRXJKLWPY-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	4.075
PSA	54.37
MR	90.5158
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.91694
PM7_Total_Energy_ev	-3721.05023
PM7_Electronic_Energy_ev	-33168.13585
PM7_Dipole_Debye	3.22554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.872
PM7_LUMO_Energy_ev	0.627
PM7_COSMO_Area_square_ang	309.37
PM7_COSMO_Volue_cubic_ang	402.8
PM7_Electron_Affinity_ev	-0.627
PM7_Ionization_Energy_ev	9.872
PM7_Energy_Gap_ev	10.499
PM7_Global_Hardness_ev	5.2495
PM7_Global_Softness_ev	0.1904943327935994
PM7_Chemical_Potential_ev	-4.6225
PM7_Electronigativity_ev	4.6225
PM7_Back_Donation_Energy_ev	-1.312375
PM7_Electrophilicity_ev	2.0351944232784076
OPENEYE_Name	(1~{R},2~{S},3~{S},4~{R},8~{S},9~{S},12~{R})-2-formyl-4,8-dimethyl-13-methylene-tetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-4-carboxylic acid
SMILES	C1(=C)CC23CC1CCC2C4(CCCC(C4C3C=O)(C(=O)O)C)C
Canonical_SMILES	O=C[C@H]1[C@H]2[C@@]([C@H]3[C@]41CC(=C)[C@@H](C4)CC3)(C)CCC[C@@]2(C)C(=O)O
InChI	1/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19-,20-/m1/s1
AuxInfo	1/1/N:2,20,19,6,7,8,10,9,5,11,3,1,12,13,14,15,4,18,16,17,21,22,23/E:(22,23)/F:2,20,19,6,7,8,10,9,5,11,3,1,12,13,14,15,4,18,16,17,21,23,22/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s7;s6;s6;;s1s7s11;s3;s8;s13;s4s9s15;s5s11s13s14;s10s14s15;s16;s18;d3;d4;s4;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s23;/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;-.5155,4.6988,0;-.0174,3.8317,0;;.7159,1.5957,0;-.9204,3.7714,0;-1.5201,4.6988,0;-1.8377,2.0022,0;-.5155,2.9629,0;-1.0205,1.4119,0;-.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;-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;-.602,5.1913,0;-.0454,4.8691,0;.3658,4.1529,0;.366,3.5108,0;.3585,-.3485,0;-.2814,-.4133,0;.8368,2.0809,0;1.2146,1.5598,0;-.5354,4.0905,0;-.5582,3.4267,0;-1.611,5.1905,0;-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;
Duplicates	ChEBI15610;ChEBI181385_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15610.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15610.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15610.sdf