CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07789 (7267)

Formula C₁₈H₁₇F₃N₁₀O₂S

MW 494.46

InChIKey KNTGXMNWVXZIMW-QOIGVMEANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 1.52

logP 4.3056

PSA 186.81

MR 116.743

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.5809

PM7_Total_Energy_ev -6464.38657

PM7_Electronic_Energy_ev -48124.13115

PM7_Dipole_Debye 1.26896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.215

PM7_LUMO_Energy_ev -1.4

PM7_COSMO_Area_square_ang 468.98

PM7_COSMO_Volue_cubic_ang 508.33

PM7_Electron_Affinity_ev 1.4

PM7_Ionization_Energy_ev 9.215

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -5.3075

PM7_Electronigativity_ev 5.3075

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 3.604549744081894

OPENEYE_Name 1-[5-methyl-2-(trifluoromethyl)-3-furyl]-3-[5-[2-[[6-(1~{H}-1,2,4-triazol-5-ylamino)pyrimidin-4-yl]amino]ethyl]thiazol-2-yl]urea

SMILES c1c(c(oc1C)C(F)(F)F)NC(=O)Nc2ncc(s2)CCNc3cc(ncn3)Nc4ncn[nH]4

Canonical_SMILES O=C(Nc1cc(oc1C(F)(F)F)C)Nc1ncc(s1)CCNc1ncnc(c1)Nc1ncn[nH]1

InChI 1/C18H17F3N10O2S/c1-9-4-11(14(33-9)18(19,20)21)28-16(32)30-17-23-6-10(34-17)2-3-22-12-5-13(25-7-24-12)29-15-26-8-27-31-15/h4-8H,2-3H2,1H3,(H2,23,28,30,32)(H3,22,24,25,26,27,29,31)/f/h22,28-31H

InChI_3D 1S/C18H17F3N10O2S/c1-9-4-11(14(33-9)18(19,20)21)28-16(32)30-17-23-6-10(34-17)2-3-22-12-5-13(25-7-24-12)29-15-26-8-27-31-15/h4-8H,2-3H2,1H3,(H2,23,28,30,32)(H3,22,24,25,26,27,29,31)

AuxInfo 1/1/N:15,16,17,1,2,3,4,5,7,9,6,11,10,8,12,14,13,18,31,32,33,27,19,21,20,22,23,25,26,28,24,29,30,34/E:(19,20,21)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOFFFSHHHHHHHHHHHHHHHHH/rB:;;;;s1;d1;d6;d3;d2;s2;;;;s7;s9;s16;s8;s3d13;d4s10;s4d11;s5d12;d5;s12s23;s6s14;s10s12;s11s17;s13s14;d14;s7s8;s18;s18;s18;s9s13;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s17;s17;s24;s25;s26;s27;s28;/rC:-5.6204,-.436,0;;-1.8322,-3.9925,0;1.7348,1.0051,0;-3.3138,.661,0;-6.1208,-1.3036,0;-6.2919,.305,0;-7.101,-1.0982,0;-1.7307,-2.9976,0;0,1.0051,0;.8674,-.4976,0;-1.732,1.0001,0;-3.3148,-3.3349,0;-4.7178,-2.3193,0;-6.084,1.2831,0;-.8647,-2.4976,0;.0014,-1.9976,0;-7.8429,-1.7688,0;-2.8116,-4.201,0;.8674,1.5126,0;1.7348,0,0;-2.6455,1.4069,0;-2.8129,-.2063,0;-1.8307,.0046,0;-5.7125,-2.2164,0;-.8675,1.5026,0;.8674,-1.4976,0;-4.3095,-3.2321,0;-4.1314,-1.5092,0;-7.2069,-.0992,0;-8.5135,-1.0269,0;-7.1724,-2.5106,0;-8.5848,-2.4393,0;-2.6432,-2.588,0;-5.1233,-.3829,0;-.4327,-.2506,0;-1.46,-4.3264,0;2.1685,1.2538,0;-3.8111,.7127,0;-5.5949,1.1792,0;-6.5731,1.3871,0;-5.9801,1.7722,0;-.6147,-2.9306,0;-1.1147,-2.0646,0;.2514,-2.4306,0;-.2486,-1.5646,0;-1.4578,-.3285,0;-6.0057,-2.6215,0;-.8689,2.0026,0;1.3004,-1.7476,0;-4.6027,-3.6371,0;

Duplicates DB07789

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07789.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07789.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07789.sdf

Formula	C₁₈H₁₇F₃N₁₀O₂S
MW	494.46
InChIKey	KNTGXMNWVXZIMW-QOIGVMEANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	1.52
logP	4.3056
PSA	186.81
MR	116.743
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.5809
PM7_Total_Energy_ev	-6464.38657
PM7_Electronic_Energy_ev	-48124.13115
PM7_Dipole_Debye	1.26896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.215
PM7_LUMO_Energy_ev	-1.4
PM7_COSMO_Area_square_ang	468.98
PM7_COSMO_Volue_cubic_ang	508.33
PM7_Electron_Affinity_ev	1.4
PM7_Ionization_Energy_ev	9.215
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-5.3075
PM7_Electronigativity_ev	5.3075
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	3.604549744081894
OPENEYE_Name	1-[5-methyl-2-(trifluoromethyl)-3-furyl]-3-[5-[2-[[6-(1~{H}-1,2,4-triazol-5-ylamino)pyrimidin-4-yl]amino]ethyl]thiazol-2-yl]urea
SMILES	c1c(c(oc1C)C(F)(F)F)NC(=O)Nc2ncc(s2)CCNc3cc(ncn3)Nc4ncn[nH]4
Canonical_SMILES	O=C(Nc1cc(oc1C(F)(F)F)C)Nc1ncc(s1)CCNc1ncnc(c1)Nc1ncn[nH]1
InChI	1/C18H17F3N10O2S/c1-9-4-11(14(33-9)18(19,20)21)28-16(32)30-17-23-6-10(34-17)2-3-22-12-5-13(25-7-24-12)29-15-26-8-27-31-15/h4-8H,2-3H2,1H3,(H2,23,28,30,32)(H3,22,24,25,26,27,29,31)/f/h22,28-31H
InChI_3D	1S/C18H17F3N10O2S/c1-9-4-11(14(33-9)18(19,20)21)28-16(32)30-17-23-6-10(34-17)2-3-22-12-5-13(25-7-24-12)29-15-26-8-27-31-15/h4-8H,2-3H2,1H3,(H2,23,28,30,32)(H3,22,24,25,26,27,29,31)
AuxInfo	1/1/N:15,16,17,1,2,3,4,5,7,9,6,11,10,8,12,14,13,18,31,32,33,27,19,21,20,22,23,25,26,28,24,29,30,34/E:(19,20,21)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOFFFSHHHHHHHHHHHHHHHHH/rB:;;;;s1;d1;d6;d3;d2;s2;;;;s7;s9;s16;s8;s3d13;d4s10;s4d11;s5d12;d5;s12s23;s6s14;s10s12;s11s17;s13s14;d14;s7s8;s18;s18;s18;s9s13;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s17;s17;s24;s25;s26;s27;s28;/rC:-5.6204,-.436,0;;-1.8322,-3.9925,0;1.7348,1.0051,0;-3.3138,.661,0;-6.1208,-1.3036,0;-6.2919,.305,0;-7.101,-1.0982,0;-1.7307,-2.9976,0;0,1.0051,0;.8674,-.4976,0;-1.732,1.0001,0;-3.3148,-3.3349,0;-4.7178,-2.3193,0;-6.084,1.2831,0;-.8647,-2.4976,0;.0014,-1.9976,0;-7.8429,-1.7688,0;-2.8116,-4.201,0;.8674,1.5126,0;1.7348,0,0;-2.6455,1.4069,0;-2.8129,-.2063,0;-1.8307,.0046,0;-5.7125,-2.2164,0;-.8675,1.5026,0;.8674,-1.4976,0;-4.3095,-3.2321,0;-4.1314,-1.5092,0;-7.2069,-.0992,0;-8.5135,-1.0269,0;-7.1724,-2.5106,0;-8.5848,-2.4393,0;-2.6432,-2.588,0;-5.1233,-.3829,0;-.4327,-.2506,0;-1.46,-4.3264,0;2.1685,1.2538,0;-3.8111,.7127,0;-5.5949,1.1792,0;-6.5731,1.3871,0;-5.9801,1.7722,0;-.6147,-2.9306,0;-1.1147,-2.0646,0;.2514,-2.4306,0;-.2486,-1.5646,0;-1.4578,-.3285,0;-6.0057,-2.6215,0;-.8689,2.0026,0;1.3004,-1.7476,0;-4.6027,-3.6371,0;
Duplicates	DB07789
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07789.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07789.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07789.sdf