CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48473_s0_p7 (14000)

Formula C₁₉H₁₇Cl₂N₂O₂

MW 376.26

InChIKey AKNGOJVQCIPRMH-DHFFJCOHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 3.5346

PSA 66.83

MR 101.836

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.8948

PM7_Total_Energy_ev -4052.62552

PM7_Electronic_Energy_ev -30131.74076

PM7_Dipole_Debye 26.41534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.468

PM7_LUMO_Energy_ev -4.276

PM7_COSMO_Area_square_ang 371.37

PM7_COSMO_Volue_cubic_ang 427.99

PM7_Electron_Affinity_ev 4.276

PM7_Ionization_Energy_ev 11.468

PM7_Energy_Gap_ev 7.192

PM7_Global_Hardness_ev 3.596

PM7_Global_Softness_ev 0.27808676307007785

PM7_Chemical_Potential_ev -7.872

PM7_Electronigativity_ev 7.872

PM7_Back_Donation_Energy_ev -0.899

PM7_Electrophilicity_ev 8.616293659621801

OPENEYE_Name [(1~{S})-1-[[2-(2,6-dichlorophenyl)-6-quinolyl]methyl]-2-methoxy-2-oxo-ethyl]ammonium

SMILES c1cc(c(c(c1)Cl)c2ccc3cc(ccc3n2)CC(C(=O)OC)[NH3+])Cl

Canonical_SMILES COC(=O)[C@H](Cc1ccc2c(c1)ccc(n2)c1c(Cl)cccc1Cl)[NH3+]

InChI 1/C19H16Cl2N2O2/c1-25-19(24)15(22)10-11-5-7-16-12(9-11)6-8-17(23-16)18-13(20)3-2-4-14(18)21/h2-9,15H,10,22H2,1H3/p+1/fC19H17Cl2N2O2/h22H/q+1

InChI_3D 1S/C19H16Cl2N2O2/c1-25-19(24)15(22)10-11-5-7-16-12(9-11)6-8-17(23-16)18-13(20)3-2-4-14(18)21/h2-9,15H,10,22H2,1H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:17,1,5,6,3,2,4,7,8,18,11,9,13,14,19,12,15,10,16,24,25,21,20,22,23/E:(3,4)(13,14)(20,21)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCNN+OOClClHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;;s2s8;;s3d8;s4d9;s5d10;d6s10;s7s10;;;s11;s16s18;s12d15;s19;d16;s16s17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s21;s21;s21;/rC:6.0909,2.4978,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;5.2246,2.9974,0;6.0885,1.4926,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;4.3535,1.4968,0;;1.7414,1.0089,0;4.3559,2.502,0;5.2198,.987,0;3.4848,1.0014,0;-2.2319,-.1372,0;-2.2344,1.5948,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6125,1.5125,0;-2.5959,-1.5038,0;-3.2319,-.1387,0;-1.7331,.7295,0;3.4918,3.0053,0;5.2174,-.013,0;6.5241,2.7474,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;5.2257,3.4974,0;6.5216,1.2429,0;3.9121,-.2597,0;.8712,-.9993,0;-1.8017,1.8454,0;-2.667,1.3442,0;-2.485,2.0274,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.4799,-1.4352,0;-2.8465,-1.0712,0;-3.0285,-1.7544,0;-2.3452,-1.9365,0;

Duplicates ChEBI48473_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48473_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48473_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48473_s0_p7.sdf

Formula	C₁₉H₁₇Cl₂N₂O₂
MW	376.26
InChIKey	AKNGOJVQCIPRMH-DHFFJCOHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	3.5346
PSA	66.83
MR	101.836
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.8948
PM7_Total_Energy_ev	-4052.62552
PM7_Electronic_Energy_ev	-30131.74076
PM7_Dipole_Debye	26.41534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.468
PM7_LUMO_Energy_ev	-4.276
PM7_COSMO_Area_square_ang	371.37
PM7_COSMO_Volue_cubic_ang	427.99
PM7_Electron_Affinity_ev	4.276
PM7_Ionization_Energy_ev	11.468
PM7_Energy_Gap_ev	7.192
PM7_Global_Hardness_ev	3.596
PM7_Global_Softness_ev	0.27808676307007785
PM7_Chemical_Potential_ev	-7.872
PM7_Electronigativity_ev	7.872
PM7_Back_Donation_Energy_ev	-0.899
PM7_Electrophilicity_ev	8.616293659621801
OPENEYE_Name	[(1~{S})-1-[[2-(2,6-dichlorophenyl)-6-quinolyl]methyl]-2-methoxy-2-oxo-ethyl]ammonium
SMILES	c1cc(c(c(c1)Cl)c2ccc3cc(ccc3n2)CC(C(=O)OC)[NH3+])Cl
Canonical_SMILES	COC(=O)[C@H](Cc1ccc2c(c1)ccc(n2)c1c(Cl)cccc1Cl)[NH3+]
InChI	1/C19H16Cl2N2O2/c1-25-19(24)15(22)10-11-5-7-16-12(9-11)6-8-17(23-16)18-13(20)3-2-4-14(18)21/h2-9,15H,10,22H2,1H3/p+1/fC19H17Cl2N2O2/h22H/q+1
InChI_3D	1S/C19H16Cl2N2O2/c1-25-19(24)15(22)10-11-5-7-16-12(9-11)6-8-17(23-16)18-13(20)3-2-4-14(18)21/h2-9,15H,10,22H2,1H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:17,1,5,6,3,2,4,7,8,18,11,9,13,14,19,12,15,10,16,24,25,21,20,22,23/E:(3,4)(13,14)(20,21)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCNN+OOClClHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;;s2s8;;s3d8;s4d9;s5d10;d6s10;s7s10;;;s11;s16s18;s12d15;s19;d16;s16s17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s21;s21;s21;/rC:6.0909,2.4978,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;5.2246,2.9974,0;6.0885,1.4926,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;4.3535,1.4968,0;;1.7414,1.0089,0;4.3559,2.502,0;5.2198,.987,0;3.4848,1.0014,0;-2.2319,-.1372,0;-2.2344,1.5948,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6125,1.5125,0;-2.5959,-1.5038,0;-3.2319,-.1387,0;-1.7331,.7295,0;3.4918,3.0053,0;5.2174,-.013,0;6.5241,2.7474,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;5.2257,3.4974,0;6.5216,1.2429,0;3.9121,-.2597,0;.8712,-.9993,0;-1.8017,1.8454,0;-2.667,1.3442,0;-2.485,2.0274,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.4799,-1.4352,0;-2.8465,-1.0712,0;-3.0285,-1.7544,0;-2.3452,-1.9365,0;
Duplicates	ChEBI48473_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48473_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48473_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48473_s0_p7.sdf