CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193589_p7 (2536099)

Formula C₂₁H₂₇N₄O₃S

MW 415.53

InChIKey LXUWDDYPJUVINL-YTMNAVEKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 3.5647

PSA 113

MR 119.015

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.93377

PM7_Total_Energy_ev -4744.2621

PM7_Electronic_Energy_ev -39593.65981

PM7_Dipole_Debye 13.66529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.976

PM7_LUMO_Energy_ev -4.38

PM7_COSMO_Area_square_ang 436.13

PM7_COSMO_Volue_cubic_ang 508.09

PM7_Electron_Affinity_ev 4.38

PM7_Ionization_Energy_ev 10.976

PM7_Energy_Gap_ev 6.596

PM7_Global_Hardness_ev 3.298

PM7_Global_Softness_ev 0.30321406913280774

PM7_Chemical_Potential_ev -7.678

PM7_Electronigativity_ev 7.678

PM7_Back_Donation_Energy_ev -0.8245

PM7_Electrophilicity_ev 8.937489993935719

OPENEYE_Name 2-[1-[(2-acetamidothiazol-5-yl)methyl]piperidin-1-ium-4-ylidene]-~{N}-[(4-methoxyphenyl)methyl]acetamide

SMILES c1cc(ccc1CNC(=O)C=C2CC[NH+](CC2)Cc3cnc(s3)NC(=O)C)OC

Canonical_SMILES COc1ccc(cc1)CNC(=O)/C=C/1CC[N@H+](CC1)Cc1cnc(s1)NC(=O)C

InChI 1/C21H26N4O3S/c1-15(26)24-21-23-13-19(29-21)14-25-9-7-16(8-10-25)11-20(27)22-12-17-3-5-18(28-2)6-4-17/h3-6,11,13H,7-10,12,14H2,1-2H3,(H,22,27)(H,23,24,26)/p+1/fC21H27N4O3S/h22,24-25H/q+1

InChI_3D 1S/C21H26N4O3S/c1-15(26)24-21-23-13-19(29-21)14-25-9-7-16(8-10-25)11-20(27)22-12-17-3-5-18(28-2)6-4-17/h3-6,11,13H,7-10,12,14H2,1-2H3,(H,22,27)(H,23,24,26)/p+1

AuxInfo 1/1/N:18,19,1,2,3,4,14,15,16,17,11,20,5,21,13,10,6,7,8,12,9,25,22,24,23,27,26,28,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNN+NNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;d10;s11;;s10;s10;s14;s15;s13;;s6;s8;s5d9;s16s17s21;s9s13;s12s20;d12;d13;s7s19;s8s9;s1;s2;s3;s4;s5;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;s23;/rC:2.5952,-4.5,0;3.4627,-2.9975,0;3.4657,-5.0026,0;4.3332,-3.5001,0;2.769,4.0388,0;2.5981,-3.5,0;4.3391,-4.5052,0;1.7718,4.1135,0;2.382,5.6138,0;;0,-1,0;.866,-1.5,0;1.6285,7.1733,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7019,8.1706,0;5.2052,-6.0052,0;1.7321,-3,0;1.1275,3.3488,0;3.1463,4.9664,0;0,2.0104,0;2.4555,6.6111,0;.866,-2.5,0;1.7321,-1,0;.7281,6.7383,0;5.2052,-5.0052,0;1.5288,5.0838,0;2.1618,-4.7494,0;3.4619,-2.4975,0;3.4642,-5.5026,0;4.7655,-3.2488,0;3.0324,3.6138,0;-.433,-1.25,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.2033,8.2073,0;2.2006,8.1339,0;1.7386,8.6693,0;4.7052,-6.0052,0;5.7052,-6.0052,0;5.2052,-6.5052,0;1.4821,-3.433,0;1.9821,-2.567,0;1.5099,3.0266,0;.7451,3.6709,0;2.9057,6.8286,0;.433,-2.75,0;-.3221,2.3928,0;

Duplicates CHEMBL5193589_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193589_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193589_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193589_p7.sdf

Formula	C₂₁H₂₇N₄O₃S
MW	415.53
InChIKey	LXUWDDYPJUVINL-YTMNAVEKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	3.5647
PSA	113
MR	119.015
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.93377
PM7_Total_Energy_ev	-4744.2621
PM7_Electronic_Energy_ev	-39593.65981
PM7_Dipole_Debye	13.66529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.976
PM7_LUMO_Energy_ev	-4.38
PM7_COSMO_Area_square_ang	436.13
PM7_COSMO_Volue_cubic_ang	508.09
PM7_Electron_Affinity_ev	4.38
PM7_Ionization_Energy_ev	10.976
PM7_Energy_Gap_ev	6.596
PM7_Global_Hardness_ev	3.298
PM7_Global_Softness_ev	0.30321406913280774
PM7_Chemical_Potential_ev	-7.678
PM7_Electronigativity_ev	7.678
PM7_Back_Donation_Energy_ev	-0.8245
PM7_Electrophilicity_ev	8.937489993935719
OPENEYE_Name	2-[1-[(2-acetamidothiazol-5-yl)methyl]piperidin-1-ium-4-ylidene]-~{N}-[(4-methoxyphenyl)methyl]acetamide
SMILES	c1cc(ccc1CNC(=O)C=C2CC[NH+](CC2)Cc3cnc(s3)NC(=O)C)OC
Canonical_SMILES	COc1ccc(cc1)CNC(=O)/C=C/1CC[N@H+](CC1)Cc1cnc(s1)NC(=O)C
InChI	1/C21H26N4O3S/c1-15(26)24-21-23-13-19(29-21)14-25-9-7-16(8-10-25)11-20(27)22-12-17-3-5-18(28-2)6-4-17/h3-6,11,13H,7-10,12,14H2,1-2H3,(H,22,27)(H,23,24,26)/p+1/fC21H27N4O3S/h22,24-25H/q+1
InChI_3D	1S/C21H26N4O3S/c1-15(26)24-21-23-13-19(29-21)14-25-9-7-16(8-10-25)11-20(27)22-12-17-3-5-18(28-2)6-4-17/h3-6,11,13H,7-10,12,14H2,1-2H3,(H,22,27)(H,23,24,26)/p+1
AuxInfo	1/1/N:18,19,1,2,3,4,14,15,16,17,11,20,5,21,13,10,6,7,8,12,9,25,22,24,23,27,26,28,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNN+NNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;d10;s11;;s10;s10;s14;s15;s13;;s6;s8;s5d9;s16s17s21;s9s13;s12s20;d12;d13;s7s19;s8s9;s1;s2;s3;s4;s5;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;s23;/rC:2.5952,-4.5,0;3.4627,-2.9975,0;3.4657,-5.0026,0;4.3332,-3.5001,0;2.769,4.0388,0;2.5981,-3.5,0;4.3391,-4.5052,0;1.7718,4.1135,0;2.382,5.6138,0;;0,-1,0;.866,-1.5,0;1.6285,7.1733,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7019,8.1706,0;5.2052,-6.0052,0;1.7321,-3,0;1.1275,3.3488,0;3.1463,4.9664,0;0,2.0104,0;2.4555,6.6111,0;.866,-2.5,0;1.7321,-1,0;.7281,6.7383,0;5.2052,-5.0052,0;1.5288,5.0838,0;2.1618,-4.7494,0;3.4619,-2.4975,0;3.4642,-5.5026,0;4.7655,-3.2488,0;3.0324,3.6138,0;-.433,-1.25,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.2033,8.2073,0;2.2006,8.1339,0;1.7386,8.6693,0;4.7052,-6.0052,0;5.7052,-6.0052,0;5.2052,-6.5052,0;1.4821,-3.433,0;1.9821,-2.567,0;1.5099,3.0266,0;.7451,3.6709,0;2.9057,6.8286,0;.433,-2.75,0;-.3221,2.3928,0;
Duplicates	CHEMBL5193589_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193589_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193589_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193589_p7.sdf