CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193852_s0_p0 (107177)

Formula C₁₄H₂₀ClNO₄

MW 301.77

InChIKey IZPPAHZRVDTEHO-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 40

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 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 2.5585

PSA 78.79

MR 77.7088

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.75656

PM7_Total_Energy_ev -3623.9158

PM7_Electronic_Energy_ev -24289.1645

PM7_Dipole_Debye 3.45362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.309

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 335.56

PM7_COSMO_Volue_cubic_ang 361.1

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 9.309

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -5.1485

PM7_Electronigativity_ev 5.1485

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 3.1855609001321956

OPENEYE_Name 3-[(2~{S})-3-(butylamino)-2-hydroxy-propoxy]-4-chloro-benzoic acid

SMILES c1cc(c(cc1C(=O)O)OCC(CNCCCC)O)Cl

Canonical_SMILES CCCCNC[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/h18H

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)/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:8,9,10,1,2,11,3,12,13,4,14,6,5,7,20,15,18,17,16,19/rA:40cCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHH/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;s17;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;5.2168,7.9899,0;4.3493,7.4925,0;3.4818,6.995,0;2.6143,6.4976,0;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;4.9681,8.4236,0;5.4655,7.5561,0;5.6505,8.2386,0;4.598,7.0587,0;4.1006,7.9262,0;3.7305,6.5613,0;3.2331,7.4288,0;2.863,6.0638,0;2.3656,6.9313,0;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;1.3145,6.2514,0;.866,-2,0;2.9922,4.4295,0;

Duplicates ChEBI193852_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193852_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193852_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193852_s0_p0.sdf

Formula	C₁₄H₂₀ClNO₄
MW	301.77
InChIKey	IZPPAHZRVDTEHO-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	40
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	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	2.5585
PSA	78.79
MR	77.7088
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.75656
PM7_Total_Energy_ev	-3623.9158
PM7_Electronic_Energy_ev	-24289.1645
PM7_Dipole_Debye	3.45362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.309
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	335.56
PM7_COSMO_Volue_cubic_ang	361.1
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	9.309
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-5.1485
PM7_Electronigativity_ev	5.1485
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	3.1855609001321956
OPENEYE_Name	3-[(2~{S})-3-(butylamino)-2-hydroxy-propoxy]-4-chloro-benzoic acid
SMILES	c1cc(c(cc1C(=O)O)OCC(CNCCCC)O)Cl
Canonical_SMILES	CCCCNC[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/h18H
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)/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:8,9,10,1,2,11,3,12,13,4,14,6,5,7,20,15,18,17,16,19/rA:40cCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHH/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;s17;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;5.2168,7.9899,0;4.3493,7.4925,0;3.4818,6.995,0;2.6143,6.4976,0;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;4.9681,8.4236,0;5.4655,7.5561,0;5.6505,8.2386,0;4.598,7.0587,0;4.1006,7.9262,0;3.7305,6.5613,0;3.2331,7.4288,0;2.863,6.0638,0;2.3656,6.9313,0;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;1.3145,6.2514,0;.866,-2,0;2.9922,4.4295,0;
Duplicates	ChEBI193852_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193852_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193852_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193852_s0_p0.sdf