CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07089_s0_p7 (6445)

Formula C₂₂H₂₃ClN₃O₂S

MW 428.96

InChIKey VZSMTBLDWPKVRW-MKLOCGLXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.29

logP 6.4816

PSA 118.61

MR 121.15

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.80045

PM7_Total_Energy_ev -4599.55206

PM7_Electronic_Energy_ev -39674.19034

PM7_Dipole_Debye 10.43242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.431

PM7_LUMO_Energy_ev -4.229

PM7_COSMO_Area_square_ang 407.9

PM7_COSMO_Volue_cubic_ang 496.41

PM7_Electron_Affinity_ev 4.229

PM7_Ionization_Energy_ev 11.431

PM7_Energy_Gap_ev 7.202

PM7_Global_Hardness_ev 3.601

PM7_Global_Softness_ev 0.27770063871146905

PM7_Chemical_Potential_ev -7.83

PM7_Electronigativity_ev 7.83

PM7_Back_Donation_Energy_ev -0.90025

PM7_Electrophilicity_ev 8.512760344348791

OPENEYE_Name [amino-[[2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetyl]amino]methylene]ammonium

SMILES c1ccc(c(c1)c2c(c(cs2)c3ccc(cc3)OCCC)CC(=O)NC(=[NH2+])N)Cl

Canonical_SMILES CCCOc1ccc(cc1)c1csc(c1CC(=O)NC(=[NH2])N)c1ccccc1Cl

InChI 1/C22H22ClN3O2S/c1-2-11-28-15-9-7-14(8-10-15)18-13-29-21(16-5-3-4-6-19(16)23)17(18)12-20(27)26-22(24)25/h3-10,13H,2,11-12H2,1H3,(H4,24,25,26,27)/p+1/fC22H23ClN3O2S/h26H,24-25H2/q+1

InChI_3D 1S/C22H23ClN3O2S/c1-2-11-28-15-9-7-14(8-10-15)18-13-29-21(16-5-3-4-6-19(16)23)17(18)12-20(27)26-22(24)25/h3-10,13H,2,11-12,24-25H2,1H3,(H,26,27)

AuxInfo 1/1/N:19,21,1,2,3,8,4,5,6,7,22,20,9,10,14,11,13,12,15,17,16,18,29,23,24,25,26,27,28/E:(7,8)(9,10)(24,25)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCN+NNOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;s4d5;d3;d9s10;s12;s6d7;d8s11;s11d13;;;;s13s17;s19;s21;d18;s18;s17s18;d17;s14s22;s9s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s23;/rC:3.9604,.8913,0;4.1754,1.8679,0;3.0089,.5836,0;-.1806,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.512,0;3.4313,2.5438,0;-.3065,.9518,0;-.5888,-.8082,0;2.2648,1.2595,0;;1.0015,0,0;-1.7727,-2.4331,0;2.4722,2.243,0;1.3133,.9518,0;2.1751,-1.6195,0;3.7566,-2.3258,0;-1.1449,-5.9836,0;1.5883,-.8097,0;-1.5504,-5.0695,0;-1.956,-4.1555,0;3.3487,-3.2389,0;4.7512,-2.2225,0;3.1698,-1.5161,0;1.7673,-2.5325,0;-2.3615,-3.2414,0;.5008,1.5426,0;1.732,2.9153,0;4.3305,.5551,0;4.6518,2.0197,0;2.9035,.0949,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;3.5389,3.0321,0;-.7821,1.1061,0;-.6879,-5.7809,0;-1.6019,-6.1864,0;-.9421,-6.4407,0;1.9932,-.5163,0;1.1834,-1.1031,0;-2.0075,-5.2723,0;-1.0934,-4.8668,0;-2.413,-4.3582,0;-1.4989,-3.9527,0;3.6421,-3.6438,0;4.9551,-1.766,0;5.0446,-2.6274,0;3.3737,-1.0596,0;2.8514,-3.2906,0;

Duplicates DB07089_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07089_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07089_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07089_s0_p7.sdf

Formula	C₂₂H₂₃ClN₃O₂S
MW	428.96
InChIKey	VZSMTBLDWPKVRW-MKLOCGLXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.29
logP	6.4816
PSA	118.61
MR	121.15
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.80045
PM7_Total_Energy_ev	-4599.55206
PM7_Electronic_Energy_ev	-39674.19034
PM7_Dipole_Debye	10.43242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.431
PM7_LUMO_Energy_ev	-4.229
PM7_COSMO_Area_square_ang	407.9
PM7_COSMO_Volue_cubic_ang	496.41
PM7_Electron_Affinity_ev	4.229
PM7_Ionization_Energy_ev	11.431
PM7_Energy_Gap_ev	7.202
PM7_Global_Hardness_ev	3.601
PM7_Global_Softness_ev	0.27770063871146905
PM7_Chemical_Potential_ev	-7.83
PM7_Electronigativity_ev	7.83
PM7_Back_Donation_Energy_ev	-0.90025
PM7_Electrophilicity_ev	8.512760344348791
OPENEYE_Name	[amino-[[2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetyl]amino]methylene]ammonium
SMILES	c1ccc(c(c1)c2c(c(cs2)c3ccc(cc3)OCCC)CC(=O)NC(=[NH2+])N)Cl
Canonical_SMILES	CCCOc1ccc(cc1)c1csc(c1CC(=O)NC(=[NH2])N)c1ccccc1Cl
InChI	1/C22H22ClN3O2S/c1-2-11-28-15-9-7-14(8-10-15)18-13-29-21(16-5-3-4-6-19(16)23)17(18)12-20(27)26-22(24)25/h3-10,13H,2,11-12H2,1H3,(H4,24,25,26,27)/p+1/fC22H23ClN3O2S/h26H,24-25H2/q+1
InChI_3D	1S/C22H23ClN3O2S/c1-2-11-28-15-9-7-14(8-10-15)18-13-29-21(16-5-3-4-6-19(16)23)17(18)12-20(27)26-22(24)25/h3-10,13H,2,11-12,24-25H2,1H3,(H,26,27)
AuxInfo	1/1/N:19,21,1,2,3,8,4,5,6,7,22,20,9,10,14,11,13,12,15,17,16,18,29,23,24,25,26,27,28/E:(7,8)(9,10)(24,25)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCN+NNOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;s4d5;d3;d9s10;s12;s6d7;d8s11;s11d13;;;;s13s17;s19;s21;d18;s18;s17s18;d17;s14s22;s9s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s23;/rC:3.9604,.8913,0;4.1754,1.8679,0;3.0089,.5836,0;-.1806,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.512,0;3.4313,2.5438,0;-.3065,.9518,0;-.5888,-.8082,0;2.2648,1.2595,0;;1.0015,0,0;-1.7727,-2.4331,0;2.4722,2.243,0;1.3133,.9518,0;2.1751,-1.6195,0;3.7566,-2.3258,0;-1.1449,-5.9836,0;1.5883,-.8097,0;-1.5504,-5.0695,0;-1.956,-4.1555,0;3.3487,-3.2389,0;4.7512,-2.2225,0;3.1698,-1.5161,0;1.7673,-2.5325,0;-2.3615,-3.2414,0;.5008,1.5426,0;1.732,2.9153,0;4.3305,.5551,0;4.6518,2.0197,0;2.9035,.0949,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;3.5389,3.0321,0;-.7821,1.1061,0;-.6879,-5.7809,0;-1.6019,-6.1864,0;-.9421,-6.4407,0;1.9932,-.5163,0;1.1834,-1.1031,0;-2.0075,-5.2723,0;-1.0934,-4.8668,0;-2.413,-4.3582,0;-1.4989,-3.9527,0;3.6421,-3.6438,0;4.9551,-1.766,0;5.0446,-2.6274,0;3.3737,-1.0596,0;2.8514,-3.2906,0;
Duplicates	DB07089_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07089_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07089_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07089_s0_p7.sdf