CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48481_s0 (14009)

Formula C₂₆H₂₀Cl₂N₂O₄

MW 495.36

InChIKey ZBHMOXILUPPCPF-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.93

logP 6.2389

PSA 77.52

MR 131.468

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.63028

PM7_Total_Energy_ev -5550.03504

PM7_Electronic_Energy_ev -48229.03894

PM7_Dipole_Debye 4.09467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.986

PM7_LUMO_Energy_ev -1.134

PM7_COSMO_Area_square_ang 458.02

PM7_COSMO_Volue_cubic_ang 564.48

PM7_Electron_Affinity_ev 1.134

PM7_Ionization_Energy_ev 8.986

PM7_Energy_Gap_ev 7.852

PM7_Global_Hardness_ev 3.926

PM7_Global_Softness_ev 0.2547121752419766

PM7_Chemical_Potential_ev -5.06

PM7_Electronigativity_ev 5.06

PM7_Back_Donation_Energy_ev -0.9815

PM7_Electrophilicity_ev 3.2607743250127355

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

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

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

InChI 1/C26H20Cl2N2O4/c1-33-26(32)22(30-25(31)24-19(27)8-5-9-20(24)28)15-16-10-12-21-17(14-16)11-13-23(29-21)34-18-6-3-2-4-7-18/h2-14,22H,15H2,1H3,(H,30,31)/f/h30H

InChI_3D 1S/C26H20Cl2N2O4/c1-33-26(32)22(30-25(31)24-19(27)8-5-9-20(24)28)15-16-10-12-21-17(14-16)11-13-23(29-21)34-18-6-3-2-4-7-18/h2-14,22H,15H2,1H3,(H,30,31)/t22-/m0/s1

AuxInfo 1/1/N:24,1,2,3,4,8,9,10,11,6,5,7,12,13,25,16,14,18,19,20,17,26,21,15,22,23,33,34,27,28,29,30,32,31/E:(3,4)(6,7)(8,9)(19,20)(27,28)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d6;s2;d3;d4;s4;d5;;s5s13;;s6d13;s7d14;d8s9;s10d15;d11s15;s12;s15;;;s16;s23s25;s17d21;s22s26;d22;d23;s18s21;s23s24;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s26;s28;/rC:4.3695,4.5071,0;3.4994,4.0143,0;5.2344,4.005,0;-6.0674,-2.5037,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;3.494,3.0091,0;5.229,2.9998,0;-6.063,-1.5037,0;-5.1977,-3.0076,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;-4.3279,-1.5063,0;;1.7414,1.0089,0;4.3588,2.4968,0;-5.1977,-1.0025,0;-4.3235,-2.5115,0;3.4848,1.0014,0;-3.4626,-1.0051,0;-1.2293,-1.8678,0;-1.2268,-3.5999,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6125,1.5125,0;-2.5959,-1.5038,0;-3.4641,-.0051,0;-.2293,-1.8664,0;4.3535,1.4968,0;-1.728,-2.7346,0;-5.1977,-.0025,0;-3.4582,-3.0128,0;4.3722,5.0071,0;3.0681,4.2672,0;5.6683,4.2533,0;-6.5012,-2.7524,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;3.059,2.7627,0;5.6614,2.7488,0;-6.4957,-1.2531,0;-5.1999,-3.5076,0;3.9121,-.2597,0;.8712,-.9993,0;-1.6594,-3.8505,0;-.7941,-3.3492,0;-.9761,-4.0325,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-2.5951,-2.0038,0;

Duplicates ChEBI48481_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48481_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48481_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48481_s0.sdf

Formula	C₂₆H₂₀Cl₂N₂O₄
MW	495.36
InChIKey	ZBHMOXILUPPCPF-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.93
logP	6.2389
PSA	77.52
MR	131.468
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.63028
PM7_Total_Energy_ev	-5550.03504
PM7_Electronic_Energy_ev	-48229.03894
PM7_Dipole_Debye	4.09467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.986
PM7_LUMO_Energy_ev	-1.134
PM7_COSMO_Area_square_ang	458.02
PM7_COSMO_Volue_cubic_ang	564.48
PM7_Electron_Affinity_ev	1.134
PM7_Ionization_Energy_ev	8.986
PM7_Energy_Gap_ev	7.852
PM7_Global_Hardness_ev	3.926
PM7_Global_Softness_ev	0.2547121752419766
PM7_Chemical_Potential_ev	-5.06
PM7_Electronigativity_ev	5.06
PM7_Back_Donation_Energy_ev	-0.9815
PM7_Electrophilicity_ev	3.2607743250127355
OPENEYE_Name	methyl (2~{S})-2-[(2,6-dichlorobenzoyl)amino]-3-(2-phenoxy-6-quinolyl)propanoate
SMILES	c1ccc(cc1)Oc2ccc3cc(ccc3n2)CC(C(=O)OC)NC(=O)c4c(cccc4Cl)Cl
Canonical_SMILES	COC(=O)[C@@H](NC(=O)c1c(Cl)cccc1Cl)Cc1ccc2c(c1)ccc(n2)Oc1ccccc1
InChI	1/C26H20Cl2N2O4/c1-33-26(32)22(30-25(31)24-19(27)8-5-9-20(24)28)15-16-10-12-21-17(14-16)11-13-23(29-21)34-18-6-3-2-4-7-18/h2-14,22H,15H2,1H3,(H,30,31)/f/h30H
InChI_3D	1S/C26H20Cl2N2O4/c1-33-26(32)22(30-25(31)24-19(27)8-5-9-20(24)28)15-16-10-12-21-17(14-16)11-13-23(29-21)34-18-6-3-2-4-7-18/h2-14,22H,15H2,1H3,(H,30,31)/t22-/m0/s1
AuxInfo	1/1/N:24,1,2,3,4,8,9,10,11,6,5,7,12,13,25,16,14,18,19,20,17,26,21,15,22,23,33,34,27,28,29,30,32,31/E:(3,4)(6,7)(8,9)(19,20)(27,28)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d6;s2;d3;d4;s4;d5;;s5s13;;s6d13;s7d14;d8s9;s10d15;d11s15;s12;s15;;;s16;s23s25;s17d21;s22s26;d22;d23;s18s21;s23s24;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s26;s28;/rC:4.3695,4.5071,0;3.4994,4.0143,0;5.2344,4.005,0;-6.0674,-2.5037,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;3.494,3.0091,0;5.229,2.9998,0;-6.063,-1.5037,0;-5.1977,-3.0076,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;-4.3279,-1.5063,0;;1.7414,1.0089,0;4.3588,2.4968,0;-5.1977,-1.0025,0;-4.3235,-2.5115,0;3.4848,1.0014,0;-3.4626,-1.0051,0;-1.2293,-1.8678,0;-1.2268,-3.5999,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6125,1.5125,0;-2.5959,-1.5038,0;-3.4641,-.0051,0;-.2293,-1.8664,0;4.3535,1.4968,0;-1.728,-2.7346,0;-5.1977,-.0025,0;-3.4582,-3.0128,0;4.3722,5.0071,0;3.0681,4.2672,0;5.6683,4.2533,0;-6.5012,-2.7524,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;3.059,2.7627,0;5.6614,2.7488,0;-6.4957,-1.2531,0;-5.1999,-3.5076,0;3.9121,-.2597,0;.8712,-.9993,0;-1.6594,-3.8505,0;-.7941,-3.3492,0;-.9761,-4.0325,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-2.5951,-2.0038,0;
Duplicates	ChEBI48481_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48481_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48481_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48481_s0.sdf