CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11987 (9712)

Formula C₂₂H₂₁ClN₄O₄

MW 440.89

InChIKey NFIGDBFIDKDNIG-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 5.0587

PSA 103.27

MR 117.032

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.81419

PM7_Total_Energy_ev -5176.51167

PM7_Electronic_Energy_ev -40585.22549

PM7_Dipole_Debye 3.19578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.487

PM7_LUMO_Energy_ev -1.257

PM7_COSMO_Area_square_ang 450.12

PM7_COSMO_Volue_cubic_ang 496.52

PM7_Electron_Affinity_ev 1.257

PM7_Ionization_Energy_ev 8.487

PM7_Energy_Gap_ev 7.23

PM7_Global_Hardness_ev 3.615

PM7_Global_Softness_ev 0.2766251728907331

PM7_Chemical_Potential_ev -4.872

PM7_Electronigativity_ev 4.872

PM7_Back_Donation_Energy_ev -0.90375

PM7_Electrophilicity_ev 3.283040663900415

OPENEYE_Name 4-[4-[5-(5-chloro-6-isopropoxy-3-pyridyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid

SMILES c1cc(c2ccn(c2c1)CCCC(=O)O)c3nc(on3)c4cc(c(nc4)OC(C)C)Cl

Canonical_SMILES OC(=O)CCCn1ccc2c1cccc2c1noc(n1)c1cnc(c(c1)Cl)OC(C)C

InChI 1/C22H21ClN4O4/c1-13(2)30-22-17(23)11-14(12-24-22)21-25-20(26-31-21)16-5-3-6-18-15(16)8-10-27(18)9-4-7-19(28)29/h3,5-6,8,10-13H,4,7,9H2,1-2H3,(H,28,29)/f/h28H

InChI_3D 1S/C22H21ClN4O4/c1-13(2)30-22-17(23)11-14(12-24-22)21-25-20(26-31-21)16-5-3-6-18-15(16)8-10-27(18)9-4-7-19(28)29/h3,5-6,8,10-13H,4,7,9H2,1-2H3,(H,28,29)

AuxInfo 1/1/N:17,18,1,20,2,3,19,4,21,7,5,6,22,10,8,9,12,11,16,14,15,13,31,23,24,25,26,27,29,30,28/E:(1,2)(28,29)/F:17,18,1,20,2,3,19,4,21,7,5,6,22,10,8,9,12,11,16,14,15,13,31,23,24,25,26,29,27,30,28/E:(1,2)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s4;s2d8;d5s6;d3s8;s5;d12;s9;s10;;;;s16;s19;s20;s17s18;d6s13;s14d15;d14;s7s11s21;d16;s15s25;s16;s13s22;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s29;/rC:0,1.0058,0;;.868,1.5138,0;2.6938,-.3125,0;-1.2179,-3.7383,0;.1821,-4.7633,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;-.2234,-3.8435,0;1.736,1.0058,0;-1.811,-4.5435,0;-1.4054,-5.4633,0;.8675,-1.4978,0;.3661,-3.0358,0;3.9298,5.1211,0;-3.9861,-6.0464,0;-3.1033,-7.1512,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;-2.9923,-6.1574,0;-.4068,-5.5778,0;.0562,-2.0851,0;1.6782,-2.086,0;2.6938,1.3169,0;4.908,5.3291,0;1.3665,-3.041,0;3.2607,5.8643,0;-1.9985,-6.2684,0;-2.8049,-4.434,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;2.8483,-.788,0;-1.4196,-3.2808,0;.6793,-4.8159,0;3.7858,.5023,0;-3.9306,-5.5495,0;-4.0416,-6.5433,0;-4.483,-5.9909,0;-3.6002,-7.0957,0;-2.6064,-7.2067,0;-3.1588,-7.6481,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;-2.9368,-5.6605,0;3.4152,6.3398,0;

Duplicates DB11987

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11987.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11987.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11987.sdf

Formula	C₂₂H₂₁ClN₄O₄
MW	440.89
InChIKey	NFIGDBFIDKDNIG-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	5.0587
PSA	103.27
MR	117.032
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.81419
PM7_Total_Energy_ev	-5176.51167
PM7_Electronic_Energy_ev	-40585.22549
PM7_Dipole_Debye	3.19578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.487
PM7_LUMO_Energy_ev	-1.257
PM7_COSMO_Area_square_ang	450.12
PM7_COSMO_Volue_cubic_ang	496.52
PM7_Electron_Affinity_ev	1.257
PM7_Ionization_Energy_ev	8.487
PM7_Energy_Gap_ev	7.23
PM7_Global_Hardness_ev	3.615
PM7_Global_Softness_ev	0.2766251728907331
PM7_Chemical_Potential_ev	-4.872
PM7_Electronigativity_ev	4.872
PM7_Back_Donation_Energy_ev	-0.90375
PM7_Electrophilicity_ev	3.283040663900415
OPENEYE_Name	4-[4-[5-(5-chloro-6-isopropoxy-3-pyridyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid
SMILES	c1cc(c2ccn(c2c1)CCCC(=O)O)c3nc(on3)c4cc(c(nc4)OC(C)C)Cl
Canonical_SMILES	OC(=O)CCCn1ccc2c1cccc2c1noc(n1)c1cnc(c(c1)Cl)OC(C)C
InChI	1/C22H21ClN4O4/c1-13(2)30-22-17(23)11-14(12-24-22)21-25-20(26-31-21)16-5-3-6-18-15(16)8-10-27(18)9-4-7-19(28)29/h3,5-6,8,10-13H,4,7,9H2,1-2H3,(H,28,29)/f/h28H
InChI_3D	1S/C22H21ClN4O4/c1-13(2)30-22-17(23)11-14(12-24-22)21-25-20(26-31-21)16-5-3-6-18-15(16)8-10-27(18)9-4-7-19(28)29/h3,5-6,8,10-13H,4,7,9H2,1-2H3,(H,28,29)
AuxInfo	1/1/N:17,18,1,20,2,3,19,4,21,7,5,6,22,10,8,9,12,11,16,14,15,13,31,23,24,25,26,27,29,30,28/E:(1,2)(28,29)/F:17,18,1,20,2,3,19,4,21,7,5,6,22,10,8,9,12,11,16,14,15,13,31,23,24,25,26,29,27,30,28/E:(1,2)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s4;s2d8;d5s6;d3s8;s5;d12;s9;s10;;;;s16;s19;s20;s17s18;d6s13;s14d15;d14;s7s11s21;d16;s15s25;s16;s13s22;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s29;/rC:0,1.0058,0;;.868,1.5138,0;2.6938,-.3125,0;-1.2179,-3.7383,0;.1821,-4.7633,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;-.2234,-3.8435,0;1.736,1.0058,0;-1.811,-4.5435,0;-1.4054,-5.4633,0;.8675,-1.4978,0;.3661,-3.0358,0;3.9298,5.1211,0;-3.9861,-6.0464,0;-3.1033,-7.1512,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;-2.9923,-6.1574,0;-.4068,-5.5778,0;.0562,-2.0851,0;1.6782,-2.086,0;2.6938,1.3169,0;4.908,5.3291,0;1.3665,-3.041,0;3.2607,5.8643,0;-1.9985,-6.2684,0;-2.8049,-4.434,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;2.8483,-.788,0;-1.4196,-3.2808,0;.6793,-4.8159,0;3.7858,.5023,0;-3.9306,-5.5495,0;-4.0416,-6.5433,0;-4.483,-5.9909,0;-3.6002,-7.0957,0;-2.6064,-7.2067,0;-3.1588,-7.6481,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;-2.9368,-5.6605,0;3.4152,6.3398,0;
Duplicates	DB11987
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11987.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11987.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11987.sdf