CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16108 (12834)

Formula C₂₄H₂₁N₃OS

MW 399.51

InChIKey HEKAIDKUDLCBRU-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.65

logP 6.0682

PSA 83.12

MR 119.734

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.30402

PM7_Total_Energy_ev -4261.56661

PM7_Electronic_Energy_ev -35956.07551

PM7_Dipole_Debye 2.37178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 414.26

PM7_COSMO_Volue_cubic_ang 483.1

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 7.966

PM7_Global_Hardness_ev 3.983

PM7_Global_Softness_ev 0.25106703489831783

PM7_Chemical_Potential_ev -4.899

PM7_Electronigativity_ev 4.899

PM7_Back_Donation_Energy_ev -0.99575

PM7_Electrophilicity_ev 3.0128296510168213

OPENEYE_Name ~{N}-[4-[2-ethyl-4-(m-tolyl)thiazol-5-yl]-2-pyridyl]benzamide

SMILES c1ccc(cc1)C(=O)Nc2cc(ccn2)c3c(nc(s3)CC)c4cccc(c4)C

Canonical_SMILES CCc1nc(c(s1)c1ccnc(c1)NC(=O)c1ccccc1)c1cccc(c1)C

InChI 1/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28)/f/h26H

InChI_3D 1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28)

AuxInfo 1/1/N:23,22,24,1,2,3,4,8,6,7,5,9,12,10,11,16,15,13,14,19,20,17,18,21,25,27,26,28,29/E:(5,6)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;d9;s5d10;s9d11;d6s7;d8s10;s13;s14d17;s11;;s15;s16;;s20s23;s12d19;s17d20;s19s21;d21;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s27;/rC:4.3495,4.4976,0;4.3494,3.4976,0;3.4863,5.0027,0;-3.6311,.2513,0;-2.6819,-.0635,0;3.4774,2.9976,0;2.6143,4.5027,0;-4.3802,-.4189,0;-.8675,.4975,0;-3.2234,-1.712,0;.8675,.4975,0;-.8675,1.5027,0;-2.4742,-1.0417,0;;2.6054,3.4976,0;-4.1802,-1.404,0;-.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;.4999,-2.5405,0;1.7379,3.0001,0;-4.9254,-2.0707,0;1.6727,-4.1606,0;1.0863,-3.3505,0;0,2.0104,0;-.5017,-2.5378,0;1.735,2.0001,0;.8734,3.5027,0;.811,-1.5855,0;4.7832,4.7464,0;4.782,3.247,0;3.4885,5.5027,0;-3.7328,.7409,0;-2.3093,.2699,0;3.4774,2.4976,0;2.1828,4.7552,0;-4.8548,-.2615,0;-1.3001,.2469,0;-3.1195,-2.2011,0;1.3001,.2469,0;-1.3012,1.7514,0;-5.2588,-1.6981,0;-4.592,-2.4434,0;-5.2981,-2.4041,0;2.0777,-3.8674,0;1.2677,-4.4538,0;1.9659,-4.5656,0;1.4913,-3.0573,0;.6813,-3.6437,0;2.1673,1.7489,0;

Duplicates DB16108

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16108.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16108.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16108.sdf

Formula	C₂₄H₂₁N₃OS
MW	399.51
InChIKey	HEKAIDKUDLCBRU-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.65
logP	6.0682
PSA	83.12
MR	119.734
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.30402
PM7_Total_Energy_ev	-4261.56661
PM7_Electronic_Energy_ev	-35956.07551
PM7_Dipole_Debye	2.37178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	414.26
PM7_COSMO_Volue_cubic_ang	483.1
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	7.966
PM7_Global_Hardness_ev	3.983
PM7_Global_Softness_ev	0.25106703489831783
PM7_Chemical_Potential_ev	-4.899
PM7_Electronigativity_ev	4.899
PM7_Back_Donation_Energy_ev	-0.99575
PM7_Electrophilicity_ev	3.0128296510168213
OPENEYE_Name	~{N}-[4-[2-ethyl-4-(m-tolyl)thiazol-5-yl]-2-pyridyl]benzamide
SMILES	c1ccc(cc1)C(=O)Nc2cc(ccn2)c3c(nc(s3)CC)c4cccc(c4)C
Canonical_SMILES	CCc1nc(c(s1)c1ccnc(c1)NC(=O)c1ccccc1)c1cccc(c1)C
InChI	1/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28)/f/h26H
InChI_3D	1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28)
AuxInfo	1/1/N:23,22,24,1,2,3,4,8,6,7,5,9,12,10,11,16,15,13,14,19,20,17,18,21,25,27,26,28,29/E:(5,6)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;d9;s5d10;s9d11;d6s7;d8s10;s13;s14d17;s11;;s15;s16;;s20s23;s12d19;s17d20;s19s21;d21;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s27;/rC:4.3495,4.4976,0;4.3494,3.4976,0;3.4863,5.0027,0;-3.6311,.2513,0;-2.6819,-.0635,0;3.4774,2.9976,0;2.6143,4.5027,0;-4.3802,-.4189,0;-.8675,.4975,0;-3.2234,-1.712,0;.8675,.4975,0;-.8675,1.5027,0;-2.4742,-1.0417,0;;2.6054,3.4976,0;-4.1802,-1.404,0;-.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;.4999,-2.5405,0;1.7379,3.0001,0;-4.9254,-2.0707,0;1.6727,-4.1606,0;1.0863,-3.3505,0;0,2.0104,0;-.5017,-2.5378,0;1.735,2.0001,0;.8734,3.5027,0;.811,-1.5855,0;4.7832,4.7464,0;4.782,3.247,0;3.4885,5.5027,0;-3.7328,.7409,0;-2.3093,.2699,0;3.4774,2.4976,0;2.1828,4.7552,0;-4.8548,-.2615,0;-1.3001,.2469,0;-3.1195,-2.2011,0;1.3001,.2469,0;-1.3012,1.7514,0;-5.2588,-1.6981,0;-4.592,-2.4434,0;-5.2981,-2.4041,0;2.0777,-3.8674,0;1.2677,-4.4538,0;1.9659,-4.5656,0;1.4913,-3.0573,0;.6813,-3.6437,0;2.1673,1.7489,0;
Duplicates	DB16108
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16108.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16108.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16108.sdf