CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06991 (6331)

Formula C₁₇H₂₂N₄O₂S

MW 346.45

InChIKey OYOUIHFZUAKCEF-FMKOGKGQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.8107

PSA 111.36

MR 98.0171

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.04969

PM7_Total_Energy_ev -3897.86527

PM7_Electronic_Energy_ev -28947.02554

PM7_Dipole_Debye 8.80926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.735

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 381.38

PM7_COSMO_Volue_cubic_ang 418.47

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 8.735

PM7_Energy_Gap_ev 7.743

PM7_Global_Hardness_ev 3.8715

PM7_Global_Softness_ev 0.2582978173834431

PM7_Chemical_Potential_ev -4.8635

PM7_Electronigativity_ev 4.8635

PM7_Back_Donation_Energy_ev -0.967875

PM7_Electrophilicity_ev 3.0548407916828104

OPENEYE_Name ~{N}-[2-methyl-5-(methylcarbamoyl)phenyl]-2-[[(1~{R})-1-methylpropyl]amino]thiazole-5-carboxamide

SMILES c1cc(c(cc1C(=O)NC)NC(=O)c2cnc(s2)NC(C)CC)C

Canonical_SMILES CC[C@H](Nc1ncc(s1)C(=O)Nc1cc(ccc1C)C(=O)NC)C

InChI 1/C17H22N4O2S/c1-5-11(3)20-17-19-9-14(24-17)16(23)21-13-8-12(15(22)18-4)7-6-10(13)2/h6-9,11H,5H2,1-4H3,(H,18,22)(H,19,20)(H,21,23)/f/h18,20-21H

InChI_3D 1S/C17H22N4O2S/c1-5-11(3)20-17-19-9-14(24-17)16(23)21-13-8-12(15(22)18-4)7-6-10(13)2/h6-9,11H,5H2,1-4H3,(H,18,22)(H,19,20)(H,21,23)/t11-/m1/s1

AuxInfo 1/1/N:13,12,14,15,16,2,1,3,4,6,17,5,7,8,10,11,9,21,18,20,19,22,23,24/F:m/rA:46cCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;d4;;s5;s8;s6;;;;s13;s14s16;s4d9;s7s11;s9s17;s10s15;d10;d11;s8s9;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;s20;s21;/rC:-5.0428,3.3993,0;-4.3018,4.0709,0;-3.8812,2.1103,0;;-4.8373,2.4206,0;-3.3457,3.7606,0;-3.1305,2.7788,0;-.3065,.9519,0;1.3131,.9519,0;-5.5812,1.7522,0;-1.2577,1.2606,0;-2.6048,4.4322,0;4.3471,2.0741,0;2.3367,-.1527,0;-6.1182,.1055,0;3.6769,1.3318,0;3.0068,.5895,0;1.0014,0,0;-1.466,2.2386,0;2.2646,1.2597,0;-5.3743,.7739,0;-6.5319,2.0623,0;-2.0006,.5911,0;.5007,1.5426,0;-5.5184,3.5536,0;-4.4067,4.5597,0;-3.7785,1.621,0;-.2944,-.4041,0;-2.9406,4.8027,0;-2.269,4.0618,0;-2.2343,4.768,0;3.9759,2.4091,0;4.7182,1.739,0;4.6821,2.4452,0;2.7078,-.4878,0;1.9656,.1823,0;2.0016,-.5238,0;-5.784,-.2664,0;-6.4523,.4774,0;-6.4901,-.2286,0;4.0481,.9967,0;3.3058,1.6669,0;3.378,.2545,0;-1.0945,2.5733,0;2.3692,1.7486,0;-4.8989,.6188,0;

Duplicates DB06991

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06991.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06991.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06991.sdf

Formula	C₁₇H₂₂N₄O₂S
MW	346.45
InChIKey	OYOUIHFZUAKCEF-FMKOGKGQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.8107
PSA	111.36
MR	98.0171
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.04969
PM7_Total_Energy_ev	-3897.86527
PM7_Electronic_Energy_ev	-28947.02554
PM7_Dipole_Debye	8.80926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.735
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	381.38
PM7_COSMO_Volue_cubic_ang	418.47
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	8.735
PM7_Energy_Gap_ev	7.743
PM7_Global_Hardness_ev	3.8715
PM7_Global_Softness_ev	0.2582978173834431
PM7_Chemical_Potential_ev	-4.8635
PM7_Electronigativity_ev	4.8635
PM7_Back_Donation_Energy_ev	-0.967875
PM7_Electrophilicity_ev	3.0548407916828104
OPENEYE_Name	~{N}-[2-methyl-5-(methylcarbamoyl)phenyl]-2-[[(1~{R})-1-methylpropyl]amino]thiazole-5-carboxamide
SMILES	c1cc(c(cc1C(=O)NC)NC(=O)c2cnc(s2)NC(C)CC)C
Canonical_SMILES	CC[C@H](Nc1ncc(s1)C(=O)Nc1cc(ccc1C)C(=O)NC)C
InChI	1/C17H22N4O2S/c1-5-11(3)20-17-19-9-14(24-17)16(23)21-13-8-12(15(22)18-4)7-6-10(13)2/h6-9,11H,5H2,1-4H3,(H,18,22)(H,19,20)(H,21,23)/f/h18,20-21H
InChI_3D	1S/C17H22N4O2S/c1-5-11(3)20-17-19-9-14(24-17)16(23)21-13-8-12(15(22)18-4)7-6-10(13)2/h6-9,11H,5H2,1-4H3,(H,18,22)(H,19,20)(H,21,23)/t11-/m1/s1
AuxInfo	1/1/N:13,12,14,15,16,2,1,3,4,6,17,5,7,8,10,11,9,21,18,20,19,22,23,24/F:m/rA:46cCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;d4;;s5;s8;s6;;;;s13;s14s16;s4d9;s7s11;s9s17;s10s15;d10;d11;s8s9;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;s20;s21;/rC:-5.0428,3.3993,0;-4.3018,4.0709,0;-3.8812,2.1103,0;;-4.8373,2.4206,0;-3.3457,3.7606,0;-3.1305,2.7788,0;-.3065,.9519,0;1.3131,.9519,0;-5.5812,1.7522,0;-1.2577,1.2606,0;-2.6048,4.4322,0;4.3471,2.0741,0;2.3367,-.1527,0;-6.1182,.1055,0;3.6769,1.3318,0;3.0068,.5895,0;1.0014,0,0;-1.466,2.2386,0;2.2646,1.2597,0;-5.3743,.7739,0;-6.5319,2.0623,0;-2.0006,.5911,0;.5007,1.5426,0;-5.5184,3.5536,0;-4.4067,4.5597,0;-3.7785,1.621,0;-.2944,-.4041,0;-2.9406,4.8027,0;-2.269,4.0618,0;-2.2343,4.768,0;3.9759,2.4091,0;4.7182,1.739,0;4.6821,2.4452,0;2.7078,-.4878,0;1.9656,.1823,0;2.0016,-.5238,0;-5.784,-.2664,0;-6.4523,.4774,0;-6.4901,-.2286,0;4.0481,.9967,0;3.3058,1.6669,0;3.378,.2545,0;-1.0945,2.5733,0;2.3692,1.7486,0;-4.8989,.6188,0;
Duplicates	DB06991
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06991.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06991.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06991.sdf