CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15266 (12350)

Formula C₁₇H₁₂Cl₂F₃N₇O₂S

MW 506.29

InChIKey VWMJHAFYPMOMGF-IFDRTDNINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.45

logP 5.0243

PSA 164.02

MR 111.43

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.77282

PM7_Total_Energy_ev -6251.67776

PM7_Electronic_Energy_ev -44185.08114

PM7_Dipole_Debye 5.87002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.862

PM7_LUMO_Energy_ev -1.884

PM7_COSMO_Area_square_ang 445.22

PM7_COSMO_Volue_cubic_ang 493.1

PM7_Electron_Affinity_ev 1.884

PM7_Ionization_Energy_ev 9.862

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev -5.873

PM7_Electronigativity_ev 5.873

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 4.323405490097769

OPENEYE_Name 2-[(1~{R})-1-[(6-amino-5-chloro-pyrimidine-4-carbonyl)amino]ethyl]-~{N}-[5-chloro-4-(trifluoromethyl)-2-pyridyl]thiazole-5-carboxamide

SMILES c1c(c(cnc1NC(=O)c2cnc(s2)C(C)NC(=O)c3c(c(ncn3)N)Cl)Cl)C(F)(F)F

Canonical_SMILES C[C@H](c1ncc(s1)C(=O)Nc1ncc(c(c1)C(F)(F)F)Cl)NC(=O)c1ncnc(c1Cl)N

InChI 1/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30)/f/h28-29H,23H2

InChI_3D 1S/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30)/t6-/m1/s1

AuxInfo 1/1/N:15,1,2,3,4,16,5,6,9,10,7,8,11,14,13,12,17,31,32,27,28,29,22,18,19,20,21,24,23,26,25,30/E:(20,21,22)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNNNNNNNOOFFFSClClHHHHHHHHHHHH/rB:;;;d1;d2s5;;d7;d3;s1;s7;;s8;s9;;s12s15;s5;s2d10;s3d12;d4s8;s4d11;s11;s10s14;s13s16;d13;d14;s17;s17;s17;s9s12;s6;s7;s1;s2;s3;s4;s15;s15;s15;s16;s22;s22;s23;s24;/rC:-.8675,.4975,0;.8675,1.5027,0;-4.3782,1.5828,0;-2.0254,7.3289,0;;.8675,.4975,0;-2.2284,5.3343,0;-3.0426,5.9236,0;-3.467,1.995,0;-.8675,1.5027,0;-1.3167,5.7452,0;-4.5548,3.195,0;-3.9542,5.5126,0;-2.5995,1.4976,0;-5.8774,3.6957,0;-4.9658,4.1066,0;0,-1,0;0,2.0104,0;-5.0507,2.3248,0;-2.9451,6.9238,0;-1.2112,6.7396,0;-.5067,5.1588,0;-1.735,2.0001,0;-4.0541,4.5176,0;-4.766,6.0966,0;-2.5966,.4976,0;1,-1,0;-1,-1,0;0,-2,0;-3.5715,2.9898,0;1.7328,-.0038,0;-2.3298,4.3394,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.4798,1.0933,0;-1.9726,7.8261,0;-6.0829,4.1515,0;-5.6719,3.2398,0;-6.3332,3.4902,0;-5.1713,4.5625,0;-.558,4.6615,0;-.0503,5.363,0;-1.7365,2.5001,0;-3.6483,4.2256,0;

Duplicates DB15266

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15266.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15266.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15266.sdf

Formula	C₁₇H₁₂Cl₂F₃N₇O₂S
MW	506.29
InChIKey	VWMJHAFYPMOMGF-IFDRTDNINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.45
logP	5.0243
PSA	164.02
MR	111.43
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.77282
PM7_Total_Energy_ev	-6251.67776
PM7_Electronic_Energy_ev	-44185.08114
PM7_Dipole_Debye	5.87002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.862
PM7_LUMO_Energy_ev	-1.884
PM7_COSMO_Area_square_ang	445.22
PM7_COSMO_Volue_cubic_ang	493.1
PM7_Electron_Affinity_ev	1.884
PM7_Ionization_Energy_ev	9.862
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	-5.873
PM7_Electronigativity_ev	5.873
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	4.323405490097769
OPENEYE_Name	2-[(1~{R})-1-[(6-amino-5-chloro-pyrimidine-4-carbonyl)amino]ethyl]-~{N}-[5-chloro-4-(trifluoromethyl)-2-pyridyl]thiazole-5-carboxamide
SMILES	c1c(c(cnc1NC(=O)c2cnc(s2)C(C)NC(=O)c3c(c(ncn3)N)Cl)Cl)C(F)(F)F
Canonical_SMILES	C[C@H](c1ncc(s1)C(=O)Nc1ncc(c(c1)C(F)(F)F)Cl)NC(=O)c1ncnc(c1Cl)N
InChI	1/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30)/f/h28-29H,23H2
InChI_3D	1S/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30)/t6-/m1/s1
AuxInfo	1/1/N:15,1,2,3,4,16,5,6,9,10,7,8,11,14,13,12,17,31,32,27,28,29,22,18,19,20,21,24,23,26,25,30/E:(20,21,22)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNNNNNNNOOFFFSClClHHHHHHHHHHHH/rB:;;;d1;d2s5;;d7;d3;s1;s7;;s8;s9;;s12s15;s5;s2d10;s3d12;d4s8;s4d11;s11;s10s14;s13s16;d13;d14;s17;s17;s17;s9s12;s6;s7;s1;s2;s3;s4;s15;s15;s15;s16;s22;s22;s23;s24;/rC:-.8675,.4975,0;.8675,1.5027,0;-4.3782,1.5828,0;-2.0254,7.3289,0;;.8675,.4975,0;-2.2284,5.3343,0;-3.0426,5.9236,0;-3.467,1.995,0;-.8675,1.5027,0;-1.3167,5.7452,0;-4.5548,3.195,0;-3.9542,5.5126,0;-2.5995,1.4976,0;-5.8774,3.6957,0;-4.9658,4.1066,0;0,-1,0;0,2.0104,0;-5.0507,2.3248,0;-2.9451,6.9238,0;-1.2112,6.7396,0;-.5067,5.1588,0;-1.735,2.0001,0;-4.0541,4.5176,0;-4.766,6.0966,0;-2.5966,.4976,0;1,-1,0;-1,-1,0;0,-2,0;-3.5715,2.9898,0;1.7328,-.0038,0;-2.3298,4.3394,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.4798,1.0933,0;-1.9726,7.8261,0;-6.0829,4.1515,0;-5.6719,3.2398,0;-6.3332,3.4902,0;-5.1713,4.5625,0;-.558,4.6615,0;-.0503,5.363,0;-1.7365,2.5001,0;-3.6483,4.2256,0;
Duplicates	DB15266
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15266.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15266.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15266.sdf