CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48478_s0_p7 (14006)

Formula C₂₆H₂₀Cl₄N₂O₂

MW 534.27

InChIKey IVEINQKPLREIIP-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 5.51

logP 6.226

PSA 54.63

MR 141.826

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.43905

PM7_Total_Energy_ev -5492.35345

PM7_Electronic_Energy_ev -47149.31909

PM7_Dipole_Debye 12.29895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev -1.759

PM7_COSMO_Area_square_ang 477.02

PM7_COSMO_Volue_cubic_ang 586.64

PM7_Electron_Affinity_ev 1.759

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 7.119

PM7_Global_Hardness_ev 3.5595

PM7_Global_Softness_ev 0.2809383340356792

PM7_Chemical_Potential_ev -5.3185

PM7_Electronigativity_ev 5.3185

PM7_Back_Donation_Energy_ev -0.889875

PM7_Electrophilicity_ev 3.973372980755724

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

SMILES c1cc(c(c(c1)Cl)c2ccc3cc(ccc3n2)CC(C(=O)[O-])[NH+](C)Cc4c(cccc4Cl)Cl)Cl

Canonical_SMILES Clc1cccc(c1C[N@@H+]([C@H](C(=O)O)Cc1ccc2c(c1)ccc(n2)c1c(Cl)cccc1Cl)C)Cl

InChI 1/C26H20Cl4N2O2/c1-32(14-17-18(27)4-2-5-19(17)28)24(26(33)34)13-15-8-10-22-16(12-15)9-11-23(31-22)25-20(29)6-3-7-21(25)30/h2-12,24H,13-14H2,1H3,(H,33,34)/f/h32H

InChI_3D 1S/C26H20Cl4N2O2/c1-32(14-17-18(27)4-2-5-19(17)28)24(26(33)34)13-15-8-10-22-16(12-15)9-11-23(31-22)25-20(29)6-3-7-21(25)30/h2-12,24H,13-14H2,1H3,(H,33,34)/p+1/t24-/m0/s1

AuxInfo 1/1/N:23,2,1,8,9,6,7,4,3,5,10,11,24,25,14,12,15,19,20,17,18,16,21,26,13,22,33,34,31,32,27,28,29,30/E:(4,5)(6,7)(18,19)(20,21)(27,28)(29,30)(33,34)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OO-ClClClClHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;;s3s11;;s4d11;;s5d12;s6d13;d7s13;s8d15;d9s15;s10s13;;;s14;s15;s22s24;s16d21;s23s25s26;d22;s22;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s25;s25;s26;s28;/rC:6.0909,2.4978,0;-6.057,-3.5192,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;5.2246,2.9974,0;6.0885,1.4926,0;-5.1873,-4.0129,0;-6.0614,-2.514,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;4.3535,1.4968,0;;-4.3265,-2.5063,0;1.7414,1.0089,0;4.3559,2.502,0;5.2198,.987,0;-4.322,-3.5115,0;-5.1962,-2.0025,0;3.4848,1.0014,0;-2.2319,-.1372,0;-2.0946,-2.3691,0;-.8653,-.5013,0;-3.4612,-2.0051,0;-1.7306,-1.0025,0;2.6125,1.5125,0;-2.5959,-1.5038,0;-1.7331,.7295,0;-3.2319,-.1387,0;3.4918,3.0053,0;5.2174,-.013,0;-3.4545,-4.009,0;-5.2006,-1.0025,0;6.5241,2.7474,0;-6.4885,-3.7717,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;5.2257,3.4974,0;6.5216,1.2429,0;-5.1851,-4.5129,0;-6.4963,-2.2672,0;3.9121,-.2597,0;.8712,-.9993,0;-2.5272,-2.6197,0;-1.662,-2.1185,0;-1.844,-2.8017,0;-1.1159,-.0686,0;-.6147,-.9339,0;-3.7118,-1.5724,0;-3.2105,-2.4377,0;-1.4799,-1.4352,0;-2.8465,-1.0712,0;

Duplicates ChEBI48478_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48478_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48478_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48478_s0_p7.sdf

Formula	C₂₆H₂₀Cl₄N₂O₂
MW	534.27
InChIKey	IVEINQKPLREIIP-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	5.51
logP	6.226
PSA	54.63
MR	141.826
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.43905
PM7_Total_Energy_ev	-5492.35345
PM7_Electronic_Energy_ev	-47149.31909
PM7_Dipole_Debye	12.29895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	-1.759
PM7_COSMO_Area_square_ang	477.02
PM7_COSMO_Volue_cubic_ang	586.64
PM7_Electron_Affinity_ev	1.759
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	7.119
PM7_Global_Hardness_ev	3.5595
PM7_Global_Softness_ev	0.2809383340356792
PM7_Chemical_Potential_ev	-5.3185
PM7_Electronigativity_ev	5.3185
PM7_Back_Donation_Energy_ev	-0.889875
PM7_Electrophilicity_ev	3.973372980755724
OPENEYE_Name	(2~{S})-2-[(~{S})-(2,6-dichlorophenyl)methyl-methyl-ammonio]-3-[2-(2,6-dichlorophenyl)-6-quinolyl]propanoate
SMILES	c1cc(c(c(c1)Cl)c2ccc3cc(ccc3n2)CC(C(=O)[O-])[NH+](C)Cc4c(cccc4Cl)Cl)Cl
Canonical_SMILES	Clc1cccc(c1C[N@@H+]([C@H](C(=O)O)Cc1ccc2c(c1)ccc(n2)c1c(Cl)cccc1Cl)C)Cl
InChI	1/C26H20Cl4N2O2/c1-32(14-17-18(27)4-2-5-19(17)28)24(26(33)34)13-15-8-10-22-16(12-15)9-11-23(31-22)25-20(29)6-3-7-21(25)30/h2-12,24H,13-14H2,1H3,(H,33,34)/f/h32H
InChI_3D	1S/C26H20Cl4N2O2/c1-32(14-17-18(27)4-2-5-19(17)28)24(26(33)34)13-15-8-10-22-16(12-15)9-11-23(31-22)25-20(29)6-3-7-21(25)30/h2-12,24H,13-14H2,1H3,(H,33,34)/p+1/t24-/m0/s1
AuxInfo	1/1/N:23,2,1,8,9,6,7,4,3,5,10,11,24,25,14,12,15,19,20,17,18,16,21,26,13,22,33,34,31,32,27,28,29,30/E:(4,5)(6,7)(18,19)(20,21)(27,28)(29,30)(33,34)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OO-ClClClClHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;;s3s11;;s4d11;;s5d12;s6d13;d7s13;s8d15;d9s15;s10s13;;;s14;s15;s22s24;s16d21;s23s25s26;d22;s22;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s25;s25;s26;s28;/rC:6.0909,2.4978,0;-6.057,-3.5192,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;5.2246,2.9974,0;6.0885,1.4926,0;-5.1873,-4.0129,0;-6.0614,-2.514,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;4.3535,1.4968,0;;-4.3265,-2.5063,0;1.7414,1.0089,0;4.3559,2.502,0;5.2198,.987,0;-4.322,-3.5115,0;-5.1962,-2.0025,0;3.4848,1.0014,0;-2.2319,-.1372,0;-2.0946,-2.3691,0;-.8653,-.5013,0;-3.4612,-2.0051,0;-1.7306,-1.0025,0;2.6125,1.5125,0;-2.5959,-1.5038,0;-1.7331,.7295,0;-3.2319,-.1387,0;3.4918,3.0053,0;5.2174,-.013,0;-3.4545,-4.009,0;-5.2006,-1.0025,0;6.5241,2.7474,0;-6.4885,-3.7717,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;5.2257,3.4974,0;6.5216,1.2429,0;-5.1851,-4.5129,0;-6.4963,-2.2672,0;3.9121,-.2597,0;.8712,-.9993,0;-2.5272,-2.6197,0;-1.662,-2.1185,0;-1.844,-2.8017,0;-1.1159,-.0686,0;-.6147,-.9339,0;-3.7118,-1.5724,0;-3.2105,-2.4377,0;-1.4799,-1.4352,0;-2.8465,-1.0712,0;
Duplicates	ChEBI48478_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48478_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48478_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48478_s0_p7.sdf