CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48459_s0 (13994)

Formula C₂₅H₁₆Cl₄N₂O₃

MW 534.23

InChIKey DAFPGIVZPJVMTQ-PINXXQJSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.35

logP 7.332

PSA 79.29

MR 136.088

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.59927

PM7_Total_Energy_ev -5612.56004

PM7_Electronic_Energy_ev -48213.99559

PM7_Dipole_Debye 7.04172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.289

PM7_LUMO_Energy_ev -1.22

PM7_COSMO_Area_square_ang 453.7

PM7_COSMO_Volue_cubic_ang 576.76

PM7_Electron_Affinity_ev 1.22

PM7_Ionization_Energy_ev 9.289

PM7_Energy_Gap_ev 8.069

PM7_Global_Hardness_ev 4.0345

PM7_Global_Softness_ev 0.24786218862312553

PM7_Chemical_Potential_ev -5.2545

PM7_Electronigativity_ev 5.2545

PM7_Back_Donation_Energy_ev -1.008625

PM7_Electrophilicity_ev 3.42170904077333

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

SMILES c1cc(c(c(c1)Cl)c2ccc3cc(ccc3n2)CC(C(=O)O)NC(=O)c4c(cccc4Cl)Cl)Cl

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

InChI 1/C25H16Cl4N2O3/c26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(25(33)34)31-24(32)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)(H,33,34)/f/h31,33H

InChI_3D 1S/C25H16Cl4N2O3/c26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(25(33)34)31-24(32)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)(H,33,34)/t21-/m0/s1

AuxInfo 1/1/N:1,2,6,7,8,9,4,3,5,10,11,24,15,12,17,18,19,20,16,21,25,13,14,22,23,31,32,33,34,26,27,28,29,30/E:(3,4)(5,6)(15,16)(17,18)(26,27)(28,29)(33,34)/F:1,2,6,7,8,9,4,3,5,10,11,24,15,12,17,18,19,20,16,21,25,13,14,22,23,31,32,33,34,26,27,28,30,29/E:(3,4)(5,6)(15,16)(17,18)(26,27)(28,29)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOClClClClHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;;s3s11;;;s4d11;s5d12;s6d13;d7s13;s8d14;d9s14;s10s13;s14;;s15;s23s24;s16d21;s22s25;d22;d23;s23;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s27;s30;/rC:6.0909,2.4978,0;-5.1902,-4.0179,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;5.2246,2.9974,0;6.0885,1.4926,0;-4.3206,-4.5116,0;-5.1947,-3.0127,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;4.3535,1.4968,0;-3.4597,-3.0051,0;;1.7414,1.0089,0;4.3559,2.502,0;5.2198,.987,0;-3.4553,-4.0103,0;-4.3294,-2.5012,0;3.4848,1.0014,0;-2.5944,-2.5038,0;-2.2319,-.1372,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6125,1.5125,0;-2.5959,-1.5038,0;-1.7276,-3.0025,0;-1.7331,.7295,0;-3.2319,-.1387,0;3.4918,3.0053,0;5.2174,-.013,0;-2.5878,-4.5077,0;-4.3339,-1.5012,0;6.5241,2.7474,0;-5.6218,-4.2705,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;5.2257,3.4974,0;6.5216,1.2429,0;-4.3183,-5.0116,0;-5.6295,-2.7659,0;3.9121,-.2597,0;.8712,-.9993,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.4799,-1.4352,0;-3.0293,-1.2544,0;-3.4825,.2939,0;

Duplicates ChEBI48459_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48459_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48459_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48459_s0.sdf

Formula	C₂₅H₁₆Cl₄N₂O₃
MW	534.23
InChIKey	DAFPGIVZPJVMTQ-PINXXQJSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.35
logP	7.332
PSA	79.29
MR	136.088
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.59927
PM7_Total_Energy_ev	-5612.56004
PM7_Electronic_Energy_ev	-48213.99559
PM7_Dipole_Debye	7.04172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.289
PM7_LUMO_Energy_ev	-1.22
PM7_COSMO_Area_square_ang	453.7
PM7_COSMO_Volue_cubic_ang	576.76
PM7_Electron_Affinity_ev	1.22
PM7_Ionization_Energy_ev	9.289
PM7_Energy_Gap_ev	8.069
PM7_Global_Hardness_ev	4.0345
PM7_Global_Softness_ev	0.24786218862312553
PM7_Chemical_Potential_ev	-5.2545
PM7_Electronigativity_ev	5.2545
PM7_Back_Donation_Energy_ev	-1.008625
PM7_Electrophilicity_ev	3.42170904077333
OPENEYE_Name	(2~{S})-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolyl]propanoic acid
SMILES	c1cc(c(c(c1)Cl)c2ccc3cc(ccc3n2)CC(C(=O)O)NC(=O)c4c(cccc4Cl)Cl)Cl
Canonical_SMILES	OC(=O)[C@@H](NC(=O)c1c(Cl)cccc1Cl)Cc1ccc2c(c1)ccc(n2)c1c(Cl)cccc1Cl
InChI	1/C25H16Cl4N2O3/c26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(25(33)34)31-24(32)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)(H,33,34)/f/h31,33H
InChI_3D	1S/C25H16Cl4N2O3/c26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(25(33)34)31-24(32)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)(H,33,34)/t21-/m0/s1
AuxInfo	1/1/N:1,2,6,7,8,9,4,3,5,10,11,24,15,12,17,18,19,20,16,21,25,13,14,22,23,31,32,33,34,26,27,28,29,30/E:(3,4)(5,6)(15,16)(17,18)(26,27)(28,29)(33,34)/F:1,2,6,7,8,9,4,3,5,10,11,24,15,12,17,18,19,20,16,21,25,13,14,22,23,31,32,33,34,26,27,28,30,29/E:(3,4)(5,6)(15,16)(17,18)(26,27)(28,29)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOClClClClHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;;s3s11;;;s4d11;s5d12;s6d13;d7s13;s8d14;d9s14;s10s13;s14;;s15;s23s24;s16d21;s22s25;d22;d23;s23;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s27;s30;/rC:6.0909,2.4978,0;-5.1902,-4.0179,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;5.2246,2.9974,0;6.0885,1.4926,0;-4.3206,-4.5116,0;-5.1947,-3.0127,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;4.3535,1.4968,0;-3.4597,-3.0051,0;;1.7414,1.0089,0;4.3559,2.502,0;5.2198,.987,0;-3.4553,-4.0103,0;-4.3294,-2.5012,0;3.4848,1.0014,0;-2.5944,-2.5038,0;-2.2319,-.1372,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6125,1.5125,0;-2.5959,-1.5038,0;-1.7276,-3.0025,0;-1.7331,.7295,0;-3.2319,-.1387,0;3.4918,3.0053,0;5.2174,-.013,0;-2.5878,-4.5077,0;-4.3339,-1.5012,0;6.5241,2.7474,0;-5.6218,-4.2705,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;5.2257,3.4974,0;6.5216,1.2429,0;-4.3183,-5.0116,0;-5.6295,-2.7659,0;3.9121,-.2597,0;.8712,-.9993,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.4799,-1.4352,0;-3.0293,-1.2544,0;-3.4825,.2939,0;
Duplicates	ChEBI48459_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48459_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48459_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48459_s0.sdf