CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32237_m1_s0 (10156)

Formula C₁₉H₂₆O₄

MW 318.41

InChIKey KRWZVKRKTWCYPR-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 4.1263

PSA 63.6

MR 89.6738

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.69938

PM7_Total_Energy_ev -3867.53638

PM7_Electronic_Energy_ev -31168.71793

PM7_Dipole_Debye 3.74971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.457

PM7_LUMO_Energy_ev 0.059

PM7_COSMO_Area_square_ang 334.55

PM7_COSMO_Volue_cubic_ang 410.04

PM7_Electron_Affinity_ev -0.059

PM7_Ionization_Energy_ev 9.457

PM7_Energy_Gap_ev 9.516

PM7_Global_Hardness_ev 4.758

PM7_Global_Softness_ev 0.2101723413198823

PM7_Chemical_Potential_ev -4.699

PM7_Electronigativity_ev 4.699

PM7_Back_Donation_Energy_ev -1.1895

PM7_Electrophilicity_ev 2.3203658049600673

OPENEYE_Name (1~{S},3~{R})-2,2,3-trimethyl-3-[(1~{R})-1-(p-tolyl)ethoxy]carbonyl-cyclopentanecarboxylic acid

SMILES c1cc(ccc1C)C(C)OC(=O)C2(CCC(C2(C)C)C(=O)O)C

Canonical_SMILES C[C@H](c1ccc(cc1)C)OC(=O)[C@]1(C)CC[C@@H](C1(C)C)C(=O)O

InChI 1/C19H26O4/c1-12-6-8-14(9-7-12)13(2)23-17(22)19(5)11-10-15(16(20)21)18(19,3)4/h6-9,13,15H,10-11H2,1-5H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H26O4/c1-12-6-8-14(9-7-12)13(2)23-17(22)19(5)11-10-15(16(20)21)18(19,3)4/h6-9,13,15H,10-11H2,1-5H3,(H,20,21)/t13-,15-,19+/m1/s1

AuxInfo 1/1/N:14,18,16,17,15,1,2,3,4,9,10,5,19,6,11,7,8,13,12,20,22,21,23/E:(3,4)(6,7)(8,9)(20,21)/F:14,18,16,17,15,1,2,3,4,9,10,5,19,6,11,7,8,13,12,22,20,21,23/E:(3,4)(6,7)(8,9)/rA:49cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s7s9;s8s10;s11s12;s5;s12;s13;s13;;s6s18;d7;d8;s7;s8s19;s1;s2;s3;s4;s9;s9;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5729,9.2313,0;.866,5.2604,0;.2027,8.4904,0;1.0724,7.9934,0;-.54,7.8187,0;.866,7.0104,0;-.1289,6.9071,0;0,-1,0;2.6067,6.8297,0;-1.7917,6.3617,0;.0798,5.9291,0;-1,3.7604,0;0,3.7604,0;-2.5671,9.1238,0;1.7321,4.7604,0;-1.169,10.1461,0;0,4.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4951,8.896,0;-.1698,8.8239,0;1.5484,7.8404,0;1.274,8.451,0;-.972,7.567,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.555,6.3323,0;2.6583,7.327,0;3.104,6.778,0;-1.9475,6.8368,0;-1.6359,5.8866,0;-2.2668,6.2059,0;-.4092,5.8248,0;.5688,6.0334,0;.1841,5.4401,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;.5,3.7604,0;-1.4641,10.5497,0;

Duplicates ChEBI32237_m1_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32237_m1_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32237_m1_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32237_m1_s0.sdf

Formula	C₁₉H₂₆O₄
MW	318.41
InChIKey	KRWZVKRKTWCYPR-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	4.1263
PSA	63.6
MR	89.6738
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.69938
PM7_Total_Energy_ev	-3867.53638
PM7_Electronic_Energy_ev	-31168.71793
PM7_Dipole_Debye	3.74971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.457
PM7_LUMO_Energy_ev	0.059
PM7_COSMO_Area_square_ang	334.55
PM7_COSMO_Volue_cubic_ang	410.04
PM7_Electron_Affinity_ev	-0.059
PM7_Ionization_Energy_ev	9.457
PM7_Energy_Gap_ev	9.516
PM7_Global_Hardness_ev	4.758
PM7_Global_Softness_ev	0.2101723413198823
PM7_Chemical_Potential_ev	-4.699
PM7_Electronigativity_ev	4.699
PM7_Back_Donation_Energy_ev	-1.1895
PM7_Electrophilicity_ev	2.3203658049600673
OPENEYE_Name	(1~{S},3~{R})-2,2,3-trimethyl-3-[(1~{R})-1-(p-tolyl)ethoxy]carbonyl-cyclopentanecarboxylic acid
SMILES	c1cc(ccc1C)C(C)OC(=O)C2(CCC(C2(C)C)C(=O)O)C
Canonical_SMILES	C[C@H](c1ccc(cc1)C)OC(=O)[C@]1(C)CC[C@@H](C1(C)C)C(=O)O
InChI	1/C19H26O4/c1-12-6-8-14(9-7-12)13(2)23-17(22)19(5)11-10-15(16(20)21)18(19,3)4/h6-9,13,15H,10-11H2,1-5H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H26O4/c1-12-6-8-14(9-7-12)13(2)23-17(22)19(5)11-10-15(16(20)21)18(19,3)4/h6-9,13,15H,10-11H2,1-5H3,(H,20,21)/t13-,15-,19+/m1/s1
AuxInfo	1/1/N:14,18,16,17,15,1,2,3,4,9,10,5,19,6,11,7,8,13,12,20,22,21,23/E:(3,4)(6,7)(8,9)(20,21)/F:14,18,16,17,15,1,2,3,4,9,10,5,19,6,11,7,8,13,12,22,20,21,23/E:(3,4)(6,7)(8,9)/rA:49cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s7s9;s8s10;s11s12;s5;s12;s13;s13;;s6s18;d7;d8;s7;s8s19;s1;s2;s3;s4;s9;s9;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5729,9.2313,0;.866,5.2604,0;.2027,8.4904,0;1.0724,7.9934,0;-.54,7.8187,0;.866,7.0104,0;-.1289,6.9071,0;0,-1,0;2.6067,6.8297,0;-1.7917,6.3617,0;.0798,5.9291,0;-1,3.7604,0;0,3.7604,0;-2.5671,9.1238,0;1.7321,4.7604,0;-1.169,10.1461,0;0,4.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4951,8.896,0;-.1698,8.8239,0;1.5484,7.8404,0;1.274,8.451,0;-.972,7.567,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.555,6.3323,0;2.6583,7.327,0;3.104,6.778,0;-1.9475,6.8368,0;-1.6359,5.8866,0;-2.2668,6.2059,0;-.4092,5.8248,0;.5688,6.0334,0;.1841,5.4401,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;.5,3.7604,0;-1.4641,10.5497,0;
Duplicates	ChEBI32237_m1_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32237_m1_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32237_m1_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32237_m1_s0.sdf