CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199974_p0 (2542968)

Formula C₂₀H₁₆F₃N₃OS

MW 403.43

InChIKey QBVRUVKIWSBWPS-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.45

logP 6.1328

PSA 92.17

MR 103.057

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.29681

PM7_Total_Energy_ev -5099.5316

PM7_Electronic_Energy_ev -36903.4229

PM7_Dipole_Debye 4.59919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.474

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 373.07

PM7_COSMO_Volue_cubic_ang 443.94

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 8.474

PM7_Energy_Gap_ev 7.461

PM7_Global_Hardness_ev 3.7305

PM7_Global_Softness_ev 0.2680605816914623

PM7_Chemical_Potential_ev -4.7435

PM7_Electronigativity_ev 4.7435

PM7_Back_Donation_Energy_ev -0.932625

PM7_Electrophilicity_ev 3.015787729526873

OPENEYE_Name (1~{R})-2-(1~{H}-indol-3-yl)-1-[4-[4-(trifluoromethoxy)phenyl]thiazol-2-yl]ethanamine

SMILES c1ccc2c(c1)c(c[nH]2)CC(c3nc(cs3)c4ccc(cc4)OC(F)(F)F)N

Canonical_SMILES N[C@@H](c1scc(n1)c1ccc(cc1)OC(F)(F)F)Cc1c[nH]c2c1cccc2

InChI 1/C20H16F3N3OS/c21-20(22,23)27-14-7-5-12(6-8-14)18-11-28-19(26-18)16(24)9-13-10-25-17-4-2-1-3-15(13)17/h1-8,10-11,16,25H,9,24H2

InChI_3D 1S/C20H16F3N3OS/c21-20(22,23)27-14-7-5-12(6-8-14)18-11-28-19(26-18)16(24)9-13-10-25-17-4-2-1-3-15(13)17/h1-8,10-11,16,25H,9,24H2/t16-/m1/s1

AuxInfo 1/0/N:1,2,3,6,4,5,7,8,18,9,10,12,13,15,11,19,14,16,17,20,25,26,27,23,22,21,24,28/E:(5,6)(7,8)(21,22,23)/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOFFFSHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;d3;s4d5;d9s11;d6s11;s7d8;d10s12;;s13;s17s18;;s16d17;s9s14;s19;s15s20;s20;s20;s20;s10s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4978,0;6.2957,-4.6561,0;5.2758,-6.0597,0;.868,1.5138,0;7.1089,-5.2469,0;6.089,-6.6505,0;3.2858,.5023,0;3.6228,-4.7853,0;1.736,-.0012,0;5.3833,-5.0654,0;2.6938,-.3125,0;1.736,1.0058,0;7.0097,-6.2472,0;4.5743,-4.4776,0;3.6207,-3.1657,0;3.0028,-1.2636,0;3.3117,-2.2146,0;9.339,-6.8692,0;4.573,-3.4762,0;2.6938,1.3169,0;2.3607,-2.5236,0;8.4254,-7.2759,0;8.9323,-5.9556,0;9.7457,-7.7828,0;10.2525,-6.4625,0;3.031,-3.9789,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.3473,-4.1587,0;4.8187,-6.2623,0;.868,2.0138,0;7.5651,-5.0423,0;6.0353,-7.1476,0;3.7858,.5023,0;3.4691,-5.2611,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;2.2567,-3.0127,0;1.9891,-2.189,0;

Duplicates CHEMBL5199974_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199974_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199974_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199974_p0.sdf

Formula	C₂₀H₁₆F₃N₃OS
MW	403.43
InChIKey	QBVRUVKIWSBWPS-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.45
logP	6.1328
PSA	92.17
MR	103.057
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.29681
PM7_Total_Energy_ev	-5099.5316
PM7_Electronic_Energy_ev	-36903.4229
PM7_Dipole_Debye	4.59919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.474
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	373.07
PM7_COSMO_Volue_cubic_ang	443.94
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	8.474
PM7_Energy_Gap_ev	7.461
PM7_Global_Hardness_ev	3.7305
PM7_Global_Softness_ev	0.2680605816914623
PM7_Chemical_Potential_ev	-4.7435
PM7_Electronigativity_ev	4.7435
PM7_Back_Donation_Energy_ev	-0.932625
PM7_Electrophilicity_ev	3.015787729526873
OPENEYE_Name	(1~{R})-2-(1~{H}-indol-3-yl)-1-[4-[4-(trifluoromethoxy)phenyl]thiazol-2-yl]ethanamine
SMILES	c1ccc2c(c1)c(c[nH]2)CC(c3nc(cs3)c4ccc(cc4)OC(F)(F)F)N
Canonical_SMILES	N[C@@H](c1scc(n1)c1ccc(cc1)OC(F)(F)F)Cc1c[nH]c2c1cccc2
InChI	1/C20H16F3N3OS/c21-20(22,23)27-14-7-5-12(6-8-14)18-11-28-19(26-18)16(24)9-13-10-25-17-4-2-1-3-15(13)17/h1-8,10-11,16,25H,9,24H2
InChI_3D	1S/C20H16F3N3OS/c21-20(22,23)27-14-7-5-12(6-8-14)18-11-28-19(26-18)16(24)9-13-10-25-17-4-2-1-3-15(13)17/h1-8,10-11,16,25H,9,24H2/t16-/m1/s1
AuxInfo	1/0/N:1,2,3,6,4,5,7,8,18,9,10,12,13,15,11,19,14,16,17,20,25,26,27,23,22,21,24,28/E:(5,6)(7,8)(21,22,23)/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOFFFSHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;d3;s4d5;d9s11;d6s11;s7d8;d10s12;;s13;s17s18;;s16d17;s9s14;s19;s15s20;s20;s20;s20;s10s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4978,0;6.2957,-4.6561,0;5.2758,-6.0597,0;.868,1.5138,0;7.1089,-5.2469,0;6.089,-6.6505,0;3.2858,.5023,0;3.6228,-4.7853,0;1.736,-.0012,0;5.3833,-5.0654,0;2.6938,-.3125,0;1.736,1.0058,0;7.0097,-6.2472,0;4.5743,-4.4776,0;3.6207,-3.1657,0;3.0028,-1.2636,0;3.3117,-2.2146,0;9.339,-6.8692,0;4.573,-3.4762,0;2.6938,1.3169,0;2.3607,-2.5236,0;8.4254,-7.2759,0;8.9323,-5.9556,0;9.7457,-7.7828,0;10.2525,-6.4625,0;3.031,-3.9789,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.3473,-4.1587,0;4.8187,-6.2623,0;.868,2.0138,0;7.5651,-5.0423,0;6.0353,-7.1476,0;3.7858,.5023,0;3.4691,-5.2611,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;2.2567,-3.0127,0;1.9891,-2.189,0;
Duplicates	CHEMBL5199974_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199974_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199974_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199974_p0.sdf