CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48473_s0_p0 (13999)

Formula C₁₉H₁₆Cl₂N₂O₂

MW 375.25

InChIKey AKNGOJVQCIPRMH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.9517

PSA 65.21

MR 100.578

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.52895

PM7_Total_Energy_ev -4045.93453

PM7_Electronic_Energy_ev -30090.50725

PM7_Dipole_Debye 4.12707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.196

PM7_LUMO_Energy_ev -1.145

PM7_COSMO_Area_square_ang 364.26

PM7_COSMO_Volue_cubic_ang 422.75

PM7_Electron_Affinity_ev 1.145

PM7_Ionization_Energy_ev 9.196

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -5.1705

PM7_Electronigativity_ev 5.1705

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 3.3205900198733076

OPENEYE_Name methyl (2~{S})-2-amino-3-[2-(2,6-dichlorophenyl)-6-quinolyl]propanoate

SMILES c1cc(c(c(c1)Cl)c2ccc3cc(ccc3n2)CC(C(=O)OC)N)Cl

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

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

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/t15-/m0/s1

AuxInfo 1/0/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)/rA:41cCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHH/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;/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;-.6147,-.9339,0;-1.1159,-.0686,0;-1.4799,-1.4352,0;-3.0293,-1.2544,0;-2.5951,-2.0038,0;

Duplicates ChEBI48473_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48473_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48473_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48473_s0_p0.sdf

Formula	C₁₉H₁₆Cl₂N₂O₂
MW	375.25
InChIKey	AKNGOJVQCIPRMH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.9517
PSA	65.21
MR	100.578
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.52895
PM7_Total_Energy_ev	-4045.93453
PM7_Electronic_Energy_ev	-30090.50725
PM7_Dipole_Debye	4.12707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.196
PM7_LUMO_Energy_ev	-1.145
PM7_COSMO_Area_square_ang	364.26
PM7_COSMO_Volue_cubic_ang	422.75
PM7_Electron_Affinity_ev	1.145
PM7_Ionization_Energy_ev	9.196
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-5.1705
PM7_Electronigativity_ev	5.1705
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	3.3205900198733076
OPENEYE_Name	methyl (2~{S})-2-amino-3-[2-(2,6-dichlorophenyl)-6-quinolyl]propanoate
SMILES	c1cc(c(c(c1)Cl)c2ccc3cc(ccc3n2)CC(C(=O)OC)N)Cl
Canonical_SMILES	COC(=O)[C@H](Cc1ccc2c(c1)ccc(n2)c1c(Cl)cccc1Cl)N
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
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/t15-/m0/s1
AuxInfo	1/0/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)/rA:41cCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHH/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;/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;-.6147,-.9339,0;-1.1159,-.0686,0;-1.4799,-1.4352,0;-3.0293,-1.2544,0;-2.5951,-2.0038,0;
Duplicates	ChEBI48473_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48473_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48473_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48473_s0_p0.sdf