CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16118 (12844)

Formula C₂₅H₁₈ClN₅O₂S₂

MW 520.02

InChIKey CITWCLNVRIKQAF-XIPNIRHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.95

logP 6.09566

PSA 182.38

MR 138.294

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.41952

PM7_Total_Energy_ev -5453.31423

PM7_Electronic_Energy_ev -50485.72474

PM7_Dipole_Debye 3.75015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.022

PM7_LUMO_Energy_ev -1.348

PM7_COSMO_Area_square_ang 446.94

PM7_COSMO_Volue_cubic_ang 597.56

PM7_Electron_Affinity_ev 1.348

PM7_Ionization_Energy_ev 9.022

PM7_Energy_Gap_ev 7.674

PM7_Global_Hardness_ev 3.837

PM7_Global_Softness_ev 0.26062027625749284

PM7_Chemical_Potential_ev -5.185

PM7_Electronigativity_ev 5.185

PM7_Back_Donation_Energy_ev -0.95925

PM7_Electrophilicity_ev 3.5032870732342976

OPENEYE_Name 2-amino-6-[[2-(4-chlorophenyl)thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile

SMILES C(#N)c1c(c(c(nc1N)SCc2csc(n2)c3ccc(cc3)Cl)C#N)c4ccc(cc4)OCCO

Canonical_SMILES OCCOc1ccc(cc1)c1c(C#N)c(SCc2csc(n2)c2ccc(cc2)Cl)nc(c1C#N)N

InChI 1/C25H18ClN5O2S2/c26-17-5-1-16(2-6-17)24-30-18(13-34-24)14-35-25-21(12-28)22(20(11-27)23(29)31-25)15-3-7-19(8-4-15)33-10-9-32/h1-8,13,32H,9-10,14H2,(H2,29,31)/f/h29H2

InChI_3D 1S/C25H18ClN5O2S2/c26-17-5-1-16(2-6-17)24-30-18(13-34-24)14-35-25-21(12-28)22(20(11-27)23(29)31-25)15-3-7-19(8-4-15)33-10-9-32/h1-8,13,32H,9-10,14H2,(H2,29,31)

AuxInfo 1/1/N:5,6,3,4,9,10,7,8,24,25,1,2,11,23,14,15,18,19,17,12,13,16,20,22,21,35,26,27,30,28,29,31,32,33,34/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSSClHHHHHHHHHHHHHHHHHH/rB:;;;;;d3;s4;d5;s6;;s1;s2;s3d4;s5d6;d12s13s14;s7d8;s9d10;d11;s12;d13;s15;s19;;s24;t1;t2;s19d22;d20s21;s20;s24;s17s25;s11s22;s21s23;s18;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s30;s30;s31;/rC:-1.7328,-.0038,0;1.7328,-.0038,0;.8675,-1.4975,0;-.8675,-1.4975,0;2.4297,7.2621,0;3.8303,6.2382,0;.8675,-2.5027,0;-.8675,-2.5027,0;3.0229,8.0736,0;4.4235,7.0496,0;.9344,4.5914,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;2.8364,6.3485,0;;0,-3.0104,0;4.0229,7.9715,0;1.7409,4.0001,0;-.8675,1.5027,0;.8675,1.5027,0;2.2462,5.5412,0;1.7379,3.0001,0;1.7321,-5.0104,0;.866,-4.5104,0;-2.5981,-.505,0;2.5981,-.505,0;2.552,4.5874,0;0,2.0104,0;-1.735,2.0001,0;2.5981,-5.5104,0;0,-4.0104,0;1.2418,5.5432,0;1.735,2.0001,0;4.613,8.7788,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.9325,7.3151,0;4.0317,5.7805,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;2.8195,8.5304,0;4.9205,6.9944,0;.4587,4.4375,0;2.2379,2.9987,0;1.2379,3.0016,0;1.9821,-4.5774,0;1.4821,-5.4434,0;.616,-4.9434,0;1.116,-4.0774,0;-2.1673,1.7489,0;-1.7365,2.5001,0;3.0311,-5.2604,0;

Duplicates DB16118

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16118.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16118.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16118.sdf

Formula	C₂₅H₁₈ClN₅O₂S₂
MW	520.02
InChIKey	CITWCLNVRIKQAF-XIPNIRHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.95
logP	6.09566
PSA	182.38
MR	138.294
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.41952
PM7_Total_Energy_ev	-5453.31423
PM7_Electronic_Energy_ev	-50485.72474
PM7_Dipole_Debye	3.75015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.022
PM7_LUMO_Energy_ev	-1.348
PM7_COSMO_Area_square_ang	446.94
PM7_COSMO_Volue_cubic_ang	597.56
PM7_Electron_Affinity_ev	1.348
PM7_Ionization_Energy_ev	9.022
PM7_Energy_Gap_ev	7.674
PM7_Global_Hardness_ev	3.837
PM7_Global_Softness_ev	0.26062027625749284
PM7_Chemical_Potential_ev	-5.185
PM7_Electronigativity_ev	5.185
PM7_Back_Donation_Energy_ev	-0.95925
PM7_Electrophilicity_ev	3.5032870732342976
OPENEYE_Name	2-amino-6-[[2-(4-chlorophenyl)thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
SMILES	C(#N)c1c(c(c(nc1N)SCc2csc(n2)c3ccc(cc3)Cl)C#N)c4ccc(cc4)OCCO
Canonical_SMILES	OCCOc1ccc(cc1)c1c(C#N)c(SCc2csc(n2)c2ccc(cc2)Cl)nc(c1C#N)N
InChI	1/C25H18ClN5O2S2/c26-17-5-1-16(2-6-17)24-30-18(13-34-24)14-35-25-21(12-28)22(20(11-27)23(29)31-25)15-3-7-19(8-4-15)33-10-9-32/h1-8,13,32H,9-10,14H2,(H2,29,31)/f/h29H2
InChI_3D	1S/C25H18ClN5O2S2/c26-17-5-1-16(2-6-17)24-30-18(13-34-24)14-35-25-21(12-28)22(20(11-27)23(29)31-25)15-3-7-19(8-4-15)33-10-9-32/h1-8,13,32H,9-10,14H2,(H2,29,31)
AuxInfo	1/1/N:5,6,3,4,9,10,7,8,24,25,1,2,11,23,14,15,18,19,17,12,13,16,20,22,21,35,26,27,30,28,29,31,32,33,34/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSSClHHHHHHHHHHHHHHHHHH/rB:;;;;;d3;s4;d5;s6;;s1;s2;s3d4;s5d6;d12s13s14;s7d8;s9d10;d11;s12;d13;s15;s19;;s24;t1;t2;s19d22;d20s21;s20;s24;s17s25;s11s22;s21s23;s18;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s30;s30;s31;/rC:-1.7328,-.0038,0;1.7328,-.0038,0;.8675,-1.4975,0;-.8675,-1.4975,0;2.4297,7.2621,0;3.8303,6.2382,0;.8675,-2.5027,0;-.8675,-2.5027,0;3.0229,8.0736,0;4.4235,7.0496,0;.9344,4.5914,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;2.8364,6.3485,0;;0,-3.0104,0;4.0229,7.9715,0;1.7409,4.0001,0;-.8675,1.5027,0;.8675,1.5027,0;2.2462,5.5412,0;1.7379,3.0001,0;1.7321,-5.0104,0;.866,-4.5104,0;-2.5981,-.505,0;2.5981,-.505,0;2.552,4.5874,0;0,2.0104,0;-1.735,2.0001,0;2.5981,-5.5104,0;0,-4.0104,0;1.2418,5.5432,0;1.735,2.0001,0;4.613,8.7788,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.9325,7.3151,0;4.0317,5.7805,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;2.8195,8.5304,0;4.9205,6.9944,0;.4587,4.4375,0;2.2379,2.9987,0;1.2379,3.0016,0;1.9821,-4.5774,0;1.4821,-5.4434,0;.616,-4.9434,0;1.116,-4.0774,0;-2.1673,1.7489,0;-1.7365,2.5001,0;3.0311,-5.2604,0;
Duplicates	DB16118
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16118.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16118.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16118.sdf