CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48521_s0_t0 (14037)

Formula C₁₅H₁₉NO₃

MW 261.32

InChIKey IQPPOXSMSDPZKU-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 3.3625

PSA 69.89

MR 74.0953

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.06754

PM7_Total_Energy_ev -3170.75493

PM7_Electronic_Energy_ev -21321.6451

PM7_Dipole_Debye 2.87799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.511

PM7_LUMO_Energy_ev -0.002

PM7_COSMO_Area_square_ang 292.5

PM7_COSMO_Volue_cubic_ang 322.41

PM7_Electron_Affinity_ev 0.002

PM7_Ionization_Energy_ev 9.511

PM7_Energy_Gap_ev 9.509

PM7_Global_Hardness_ev 4.7545

PM7_Global_Softness_ev 0.2103270585760858

PM7_Chemical_Potential_ev -4.7565

PM7_Electronigativity_ev 4.7565

PM7_Back_Donation_Energy_ev -1.188625

PM7_Electrophilicity_ev 2.379250420654117

OPENEYE_Name (2~{R})-2-[4-[(1~{R},3~{Z})-3-hydroxyiminocyclohexyl]phenyl]propanoic acid

SMILES c1cc(ccc1C2CC(=NO)CCC2)C(C(=O)O)C

Canonical_SMILES O/N=C1/CCC[C@H](C1)c1ccc(cc1)[C@H](C(=O)O)C

InChI 1/C15H19NO3/c1-10(15(17)18)11-5-7-12(8-6-11)13-3-2-4-14(9-13)16-19/h5-8,10,13,19H,2-4,9H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H19NO3/c1-10(15(17)18)11-5-7-12(8-6-11)13-3-2-4-14(9-13)16-19/h5-8,10,13,19H,2-4,9H2,1H3,(H,17,18)/b16-14-/t10-,13-/m1/s1

AuxInfo 1/1/N:14,11,12,9,3,4,1,2,10,15,6,5,13,7,8,16,17,18,19/E:(5,6)(7,8)(17,18)/F:14,11,12,9,3,4,1,2,10,15,6,5,13,7,8,16,18,17,19/E:(5,6)(7,8)/rA:38cCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s7;s9;s11;s5s10s12;;s6s8s14;w7;d8;s8;s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.2945,-3.46,0;0,4.7604,0;-1.2805,-3.293,0;.3475,-2.6932,0;-1.628,-2.3498,0;-.9895,-1.5735,0;0,-1.75,0;-1,3.7604,0;0,3.7604,0;.0512,-4.3983,0;-.866,5.2604,0;.866,5.2604,0;1.0367,-4.5681,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2776,-3.793,0;-1.7725,-3.3823,0;.7798,-2.4419,0;.6697,-3.0756,0;-2.0595,-2.6024,0;-1.9524,-1.9693,0;-1.424,-1.3261,0;-.8194,-1.1033,0;.4922,-1.6622,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;.5,3.7604,0;.866,5.7604,0;1.2096,-5.0372,0;

Duplicates ChEBI48521_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48521_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48521_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48521_s0_t0.sdf

Formula	C₁₅H₁₉NO₃
MW	261.32
InChIKey	IQPPOXSMSDPZKU-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	3.3625
PSA	69.89
MR	74.0953
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.06754
PM7_Total_Energy_ev	-3170.75493
PM7_Electronic_Energy_ev	-21321.6451
PM7_Dipole_Debye	2.87799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.511
PM7_LUMO_Energy_ev	-0.002
PM7_COSMO_Area_square_ang	292.5
PM7_COSMO_Volue_cubic_ang	322.41
PM7_Electron_Affinity_ev	0.002
PM7_Ionization_Energy_ev	9.511
PM7_Energy_Gap_ev	9.509
PM7_Global_Hardness_ev	4.7545
PM7_Global_Softness_ev	0.2103270585760858
PM7_Chemical_Potential_ev	-4.7565
PM7_Electronigativity_ev	4.7565
PM7_Back_Donation_Energy_ev	-1.188625
PM7_Electrophilicity_ev	2.379250420654117
OPENEYE_Name	(2~{R})-2-[4-[(1~{R},3~{Z})-3-hydroxyiminocyclohexyl]phenyl]propanoic acid
SMILES	c1cc(ccc1C2CC(=NO)CCC2)C(C(=O)O)C
Canonical_SMILES	O/N=C1/CCC[C@H](C1)c1ccc(cc1)[C@H](C(=O)O)C
InChI	1/C15H19NO3/c1-10(15(17)18)11-5-7-12(8-6-11)13-3-2-4-14(9-13)16-19/h5-8,10,13,19H,2-4,9H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H19NO3/c1-10(15(17)18)11-5-7-12(8-6-11)13-3-2-4-14(9-13)16-19/h5-8,10,13,19H,2-4,9H2,1H3,(H,17,18)/b16-14-/t10-,13-/m1/s1
AuxInfo	1/1/N:14,11,12,9,3,4,1,2,10,15,6,5,13,7,8,16,17,18,19/E:(5,6)(7,8)(17,18)/F:14,11,12,9,3,4,1,2,10,15,6,5,13,7,8,16,18,17,19/E:(5,6)(7,8)/rA:38cCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s7;s9;s11;s5s10s12;;s6s8s14;w7;d8;s8;s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.2945,-3.46,0;0,4.7604,0;-1.2805,-3.293,0;.3475,-2.6932,0;-1.628,-2.3498,0;-.9895,-1.5735,0;0,-1.75,0;-1,3.7604,0;0,3.7604,0;.0512,-4.3983,0;-.866,5.2604,0;.866,5.2604,0;1.0367,-4.5681,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2776,-3.793,0;-1.7725,-3.3823,0;.7798,-2.4419,0;.6697,-3.0756,0;-2.0595,-2.6024,0;-1.9524,-1.9693,0;-1.424,-1.3261,0;-.8194,-1.1033,0;.4922,-1.6622,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;.5,3.7604,0;.866,5.7604,0;1.2096,-5.0372,0;
Duplicates	ChEBI48521_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48521_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48521_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48521_s0_t0.sdf