CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48478_s0_p0 (14005)

Formula C₂₆H₂₀Cl₄N₂O₂

MW 534.27

InChIKey IVEINQKPLREIIP-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 4.8

logP 7.6431

PSA 53.43

MR 140.568

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.15047

PM7_Total_Energy_ev -5493.6775

PM7_Electronic_Energy_ev -47216.61828

PM7_Dipole_Debye 1.59017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.147

PM7_LUMO_Energy_ev -1.092

PM7_COSMO_Area_square_ang 480.14

PM7_COSMO_Volue_cubic_ang 588.26

PM7_Electron_Affinity_ev 1.092

PM7_Ionization_Energy_ev 9.147

PM7_Energy_Gap_ev 8.055

PM7_Global_Hardness_ev 4.0275

PM7_Global_Softness_ev 0.2482929857231533

PM7_Chemical_Potential_ev -5.1195

PM7_Electronigativity_ev 5.1195

PM7_Back_Donation_Energy_ev -1.006875

PM7_Electrophilicity_ev 3.253790223463687

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

SMILES c1cc(c(c(c1)Cl)c2ccc3cc(ccc3n2)CC(C(=O)O)N(C)Cc4c(cccc4Cl)Cl)Cl

Canonical_SMILES OC(=O)[C@@H](N(Cc1c(Cl)cccc1Cl)C)Cc1ccc2c(c1)ccc(n2)c1c(Cl)cccc1Cl

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/h33H

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)/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:23,2,1,8,9,6,7,4,3,5,10,11,24,25,14,12,15,19,20,17,18,16,21,26,13,22,33,34,31,32,27,28,30,29/E:(4,5)(6,7)(18,19)(20,21)(27,28)(29,30)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClClClClHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:6.0909,2.4978,0;-6.0629,.5014,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;5.2246,2.9974,0;6.0885,1.4926,0;-5.1947,.9976,0;-6.0644,-.5038,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;4.3535,1.4968,0;;-4.3294,-.5064,0;1.7414,1.0089,0;4.3559,2.502,0;5.2198,.987,0;-4.3279,.4988,0;-5.1976,-1.0128,0;3.4848,1.0014,0;-2.2319,-.1372,0;-2.5944,-2.5038,0;-.8653,-.5013,0;-3.4626,-1.0051,0;-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;-3.4619,.9988,0;-5.1991,-2.0128,0;6.5241,2.7474,0;-6.4952,.7527,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;5.2257,3.4974,0;6.5216,1.2429,0;-5.1939,1.4976,0;-6.4985,-.7519,0;3.9121,-.2597,0;.8712,-.9993,0;-3.0944,-2.5045,0;-2.0944,-2.5031,0;-2.5937,-3.0038,0;-1.1159,-.0686,0;-.6147,-.9339,0;-3.2133,-.5717,0;-3.712,-1.4385,0;-1.4799,-1.4352,0;-1.9838,1.1622,0;

Duplicates ChEBI48478_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48478_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48478_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48478_s0_p0.sdf

Formula	C₂₆H₂₀Cl₄N₂O₂
MW	534.27
InChIKey	IVEINQKPLREIIP-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	4.8
logP	7.6431
PSA	53.43
MR	140.568
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.15047
PM7_Total_Energy_ev	-5493.6775
PM7_Electronic_Energy_ev	-47216.61828
PM7_Dipole_Debye	1.59017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.147
PM7_LUMO_Energy_ev	-1.092
PM7_COSMO_Area_square_ang	480.14
PM7_COSMO_Volue_cubic_ang	588.26
PM7_Electron_Affinity_ev	1.092
PM7_Ionization_Energy_ev	9.147
PM7_Energy_Gap_ev	8.055
PM7_Global_Hardness_ev	4.0275
PM7_Global_Softness_ev	0.2482929857231533
PM7_Chemical_Potential_ev	-5.1195
PM7_Electronigativity_ev	5.1195
PM7_Back_Donation_Energy_ev	-1.006875
PM7_Electrophilicity_ev	3.253790223463687
OPENEYE_Name	(2~{S})-2-[(2,6-dichlorophenyl)methyl-methyl-amino]-3-[2-(2,6-dichlorophenyl)-6-quinolyl]propanoic acid
SMILES	c1cc(c(c(c1)Cl)c2ccc3cc(ccc3n2)CC(C(=O)O)N(C)Cc4c(cccc4Cl)Cl)Cl
Canonical_SMILES	OC(=O)[C@@H](N(Cc1c(Cl)cccc1Cl)C)Cc1ccc2c(c1)ccc(n2)c1c(Cl)cccc1Cl
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/h33H
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)/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:23,2,1,8,9,6,7,4,3,5,10,11,24,25,14,12,15,19,20,17,18,16,21,26,13,22,33,34,31,32,27,28,30,29/E:(4,5)(6,7)(18,19)(20,21)(27,28)(29,30)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClClClClHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:6.0909,2.4978,0;-6.0629,.5014,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;5.2246,2.9974,0;6.0885,1.4926,0;-5.1947,.9976,0;-6.0644,-.5038,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;4.3535,1.4968,0;;-4.3294,-.5064,0;1.7414,1.0089,0;4.3559,2.502,0;5.2198,.987,0;-4.3279,.4988,0;-5.1976,-1.0128,0;3.4848,1.0014,0;-2.2319,-.1372,0;-2.5944,-2.5038,0;-.8653,-.5013,0;-3.4626,-1.0051,0;-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;-3.4619,.9988,0;-5.1991,-2.0128,0;6.5241,2.7474,0;-6.4952,.7527,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;5.2257,3.4974,0;6.5216,1.2429,0;-5.1939,1.4976,0;-6.4985,-.7519,0;3.9121,-.2597,0;.8712,-.9993,0;-3.0944,-2.5045,0;-2.0944,-2.5031,0;-2.5937,-3.0038,0;-1.1159,-.0686,0;-.6147,-.9339,0;-3.2133,-.5717,0;-3.712,-1.4385,0;-1.4799,-1.4352,0;-1.9838,1.1622,0;
Duplicates	ChEBI48478_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48478_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48478_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48478_s0_p0.sdf