CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193852_s0_p7 (107178)

Formula C₁₄H₂₀ClNO₄

MW 301.77

InChIKey IZPPAHZRVDTEHO-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 1.1414

PSA 83.37

MR 78.9665

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.7487

PM7_Total_Energy_ev -3622.99017

PM7_Electronic_Energy_ev -25839.5786

PM7_Dipole_Debye 10.75601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.062

PM7_LUMO_Energy_ev -0.419

PM7_COSMO_Area_square_ang 310.48

PM7_COSMO_Volue_cubic_ang 355.38

PM7_Electron_Affinity_ev 0.419

PM7_Ionization_Energy_ev 9.062

PM7_Energy_Gap_ev 8.643

PM7_Global_Hardness_ev 4.3215

PM7_Global_Softness_ev 0.23140113386555594

PM7_Chemical_Potential_ev -4.7405

PM7_Electronigativity_ev 4.7405

PM7_Back_Donation_Energy_ev -1.080375

PM7_Electrophilicity_ev 2.6000625072312853

OPENEYE_Name 3-[(2~{S})-3-(butylammonio)-2-hydroxy-propoxy]-4-chloro-benzoate

SMILES c1cc(c(cc1C(=O)[O-])OCC(C[NH2+]CCCC)O)Cl

Canonical_SMILES CCCC[NH2+]C[C@@H](COc1cc(ccc1Cl)C(=O)O)O

InChI 1/C14H20ClNO4/c1-2-3-6-16-8-11(17)9-20-13-7-10(14(18)19)4-5-12(13)15/h4-5,7,11,16-17H,2-3,6,8-9H2,1H3,(H,18,19)/f/h16H

InChI_3D 1S/C14H20ClNO4/c1-2-3-6-16-8-11(17)9-20-13-7-10(14(18)19)4-5-12(13)15/h4-5,7,11,16-17H,2-3,6,8-9H2,1H3,(H,18,19)/p+1/t11-/m0/s1

AuxInfo 1/1/N:8,9,10,1,2,11,3,12,13,4,14,6,5,7,20,15,18,16,17,19/E:(18,19)/F:m/E:m/rA:40cCCCCCCCCCCCCCCN+OO-OOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;s8;s9;s10;;;s12s13;s11s12;d7;s7;s14;s5s13;s6;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.7586,10.0001,0;1.7556,9.0001,0;1.7527,8.0001,0;1.7497,7.0001,0;1.7438,5.0001,0;1.7379,3.0001,0;1.7409,4.0001,0;1.7468,6.0001,0;-.866,-1.5,0;.866,-1.5,0;2.7409,3.9972,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.2586,10.0016,0;2.2586,9.9986,0;1.7601,10.5001,0;2.2556,8.9986,0;1.2557,9.0016,0;2.2527,7.9986,0;1.2527,8.0016,0;2.2497,6.9986,0;1.2498,7.0016,0;1.2439,5.0016,0;2.2438,4.9987,0;2.2379,2.9987,0;1.2379,3.0016,0;1.2409,4.0016,0;2.2468,5.9987,0;2.9922,4.4295,0;1.2468,6.0016,0;

Duplicates ChEBI193852_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193852_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193852_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193852_s0_p7.sdf

Formula	C₁₄H₂₀ClNO₄
MW	301.77
InChIKey	IZPPAHZRVDTEHO-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	1.1414
PSA	83.37
MR	78.9665
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.7487
PM7_Total_Energy_ev	-3622.99017
PM7_Electronic_Energy_ev	-25839.5786
PM7_Dipole_Debye	10.75601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.062
PM7_LUMO_Energy_ev	-0.419
PM7_COSMO_Area_square_ang	310.48
PM7_COSMO_Volue_cubic_ang	355.38
PM7_Electron_Affinity_ev	0.419
PM7_Ionization_Energy_ev	9.062
PM7_Energy_Gap_ev	8.643
PM7_Global_Hardness_ev	4.3215
PM7_Global_Softness_ev	0.23140113386555594
PM7_Chemical_Potential_ev	-4.7405
PM7_Electronigativity_ev	4.7405
PM7_Back_Donation_Energy_ev	-1.080375
PM7_Electrophilicity_ev	2.6000625072312853
OPENEYE_Name	3-[(2~{S})-3-(butylammonio)-2-hydroxy-propoxy]-4-chloro-benzoate
SMILES	c1cc(c(cc1C(=O)[O-])OCC(C[NH2+]CCCC)O)Cl
Canonical_SMILES	CCCC[NH2+]C[C@@H](COc1cc(ccc1Cl)C(=O)O)O
InChI	1/C14H20ClNO4/c1-2-3-6-16-8-11(17)9-20-13-7-10(14(18)19)4-5-12(13)15/h4-5,7,11,16-17H,2-3,6,8-9H2,1H3,(H,18,19)/f/h16H
InChI_3D	1S/C14H20ClNO4/c1-2-3-6-16-8-11(17)9-20-13-7-10(14(18)19)4-5-12(13)15/h4-5,7,11,16-17H,2-3,6,8-9H2,1H3,(H,18,19)/p+1/t11-/m0/s1
AuxInfo	1/1/N:8,9,10,1,2,11,3,12,13,4,14,6,5,7,20,15,18,16,17,19/E:(18,19)/F:m/E:m/rA:40cCCCCCCCCCCCCCCN+OO-OOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;s8;s9;s10;;;s12s13;s11s12;d7;s7;s14;s5s13;s6;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.7586,10.0001,0;1.7556,9.0001,0;1.7527,8.0001,0;1.7497,7.0001,0;1.7438,5.0001,0;1.7379,3.0001,0;1.7409,4.0001,0;1.7468,6.0001,0;-.866,-1.5,0;.866,-1.5,0;2.7409,3.9972,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.2586,10.0016,0;2.2586,9.9986,0;1.7601,10.5001,0;2.2556,8.9986,0;1.2557,9.0016,0;2.2527,7.9986,0;1.2527,8.0016,0;2.2497,6.9986,0;1.2498,7.0016,0;1.2439,5.0016,0;2.2438,4.9987,0;2.2379,2.9987,0;1.2379,3.0016,0;1.2409,4.0016,0;2.2468,5.9987,0;2.9922,4.4295,0;1.2468,6.0016,0;
Duplicates	ChEBI193852_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193852_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193852_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193852_s0_p7.sdf