CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48479_s0 (14007)

Formula C₂₅H₁₈Cl₂N₂O₄

MW 481.33

InChIKey YEKXMINYMSLPNZ-SCXYCHFONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.18

logP 6.1505

PSA 88.52

MR 127.148

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.4058

PM7_Total_Energy_ev -5400.46611

PM7_Electronic_Energy_ev -45837.16444

PM7_Dipole_Debye 6.28718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 436.48

PM7_COSMO_Volue_cubic_ang 533.6

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 7.845

PM7_Global_Hardness_ev 3.9225

PM7_Global_Softness_ev 0.25493945188017847

PM7_Chemical_Potential_ev -5.1245

PM7_Electronigativity_ev 5.1245

PM7_Back_Donation_Energy_ev -0.980625

PM7_Electrophilicity_ev 3.3474187699171445

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

SMILES c1ccc(cc1)Oc2ccc3cc(ccc3n2)CC(C(=O)O)NC(=O)c4c(cccc4Cl)Cl

Canonical_SMILES OC(=O)[C@@H](NC(=O)c1c(Cl)cccc1Cl)Cc1ccc2c(c1)ccc(n2)Oc1ccccc1

InChI 1/C25H18Cl2N2O4/c26-18-7-4-8-19(27)23(18)24(30)29-21(25(31)32)14-15-9-11-20-16(13-15)10-12-22(28-20)33-17-5-2-1-3-6-17/h1-13,21H,14H2,(H,29,30)(H,31,32)/f/h29,31H

InChI_3D 1S/C25H18Cl2N2O4/c26-18-7-4-8-19(27)23(18)24(30)29-21(25(31)32)14-15-9-11-20-16(13-15)10-12-22(28-20)33-17-5-2-1-3-6-17/h1-13,21H,14H2,(H,29,30)(H,31,32)/t21-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,9,10,11,6,5,7,12,13,24,16,14,18,19,20,17,25,21,15,22,23,32,33,26,27,28,29,30,31/E:(2,3)(5,6)(7,8)(18,19)(26,27)(31,32)/F:1,2,3,4,8,9,10,11,6,5,7,12,13,24,16,14,18,19,20,17,25,21,15,22,23,32,33,26,27,28,30,29,31/E:(2,3)(5,6)(7,8)(18,19)(26,27)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d6;s2;d3;d4;s4;d5;;s5s13;;s6d13;s7d14;d8s9;s10d15;d11s15;s12;s15;;s16;s23s24;s17d21;s22s25;d22;d23;s23;s18s21;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s27;s30;/rC:4.3695,4.5071,0;3.4994,4.0143,0;5.2344,4.005,0;-5.1902,-4.0179,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;3.494,3.0091,0;5.229,2.9998,0;-4.3206,-4.5116,0;-5.1947,-3.0127,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;-3.4597,-3.0051,0;;1.7414,1.0089,0;4.3588,2.4968,0;-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;4.3535,1.4968,0;-2.5878,-4.5077,0;-4.3339,-1.5012,0;4.3722,5.0071,0;3.0681,4.2672,0;5.6683,4.2533,0;-5.6218,-4.2705,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;3.059,2.7627,0;5.6614,2.7488,0;-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 ChEBI48479_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48479_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48479_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48479_s0.sdf

Formula	C₂₅H₁₈Cl₂N₂O₄
MW	481.33
InChIKey	YEKXMINYMSLPNZ-SCXYCHFONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.18
logP	6.1505
PSA	88.52
MR	127.148
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.4058
PM7_Total_Energy_ev	-5400.46611
PM7_Electronic_Energy_ev	-45837.16444
PM7_Dipole_Debye	6.28718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	436.48
PM7_COSMO_Volue_cubic_ang	533.6
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	7.845
PM7_Global_Hardness_ev	3.9225
PM7_Global_Softness_ev	0.25493945188017847
PM7_Chemical_Potential_ev	-5.1245
PM7_Electronigativity_ev	5.1245
PM7_Back_Donation_Energy_ev	-0.980625
PM7_Electrophilicity_ev	3.3474187699171445
OPENEYE_Name	(2~{S})-2-[(2,6-dichlorobenzoyl)amino]-3-(2-phenoxy-6-quinolyl)propanoic acid
SMILES	c1ccc(cc1)Oc2ccc3cc(ccc3n2)CC(C(=O)O)NC(=O)c4c(cccc4Cl)Cl
Canonical_SMILES	OC(=O)[C@@H](NC(=O)c1c(Cl)cccc1Cl)Cc1ccc2c(c1)ccc(n2)Oc1ccccc1
InChI	1/C25H18Cl2N2O4/c26-18-7-4-8-19(27)23(18)24(30)29-21(25(31)32)14-15-9-11-20-16(13-15)10-12-22(28-20)33-17-5-2-1-3-6-17/h1-13,21H,14H2,(H,29,30)(H,31,32)/f/h29,31H
InChI_3D	1S/C25H18Cl2N2O4/c26-18-7-4-8-19(27)23(18)24(30)29-21(25(31)32)14-15-9-11-20-16(13-15)10-12-22(28-20)33-17-5-2-1-3-6-17/h1-13,21H,14H2,(H,29,30)(H,31,32)/t21-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,9,10,11,6,5,7,12,13,24,16,14,18,19,20,17,25,21,15,22,23,32,33,26,27,28,29,30,31/E:(2,3)(5,6)(7,8)(18,19)(26,27)(31,32)/F:1,2,3,4,8,9,10,11,6,5,7,12,13,24,16,14,18,19,20,17,25,21,15,22,23,32,33,26,27,28,30,29,31/E:(2,3)(5,6)(7,8)(18,19)(26,27)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d6;s2;d3;d4;s4;d5;;s5s13;;s6d13;s7d14;d8s9;s10d15;d11s15;s12;s15;;s16;s23s24;s17d21;s22s25;d22;d23;s23;s18s21;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s27;s30;/rC:4.3695,4.5071,0;3.4994,4.0143,0;5.2344,4.005,0;-5.1902,-4.0179,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;3.494,3.0091,0;5.229,2.9998,0;-4.3206,-4.5116,0;-5.1947,-3.0127,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;-3.4597,-3.0051,0;;1.7414,1.0089,0;4.3588,2.4968,0;-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;4.3535,1.4968,0;-2.5878,-4.5077,0;-4.3339,-1.5012,0;4.3722,5.0071,0;3.0681,4.2672,0;5.6683,4.2533,0;-5.6218,-4.2705,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;3.059,2.7627,0;5.6614,2.7488,0;-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	ChEBI48479_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48479_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48479_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48479_s0.sdf