CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07486 (6934)

Formula C₂₁H₁₈F₆N₂O₂S

MW 476.44

InChIKey KLSZVPNVFKKIRD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 5.8487

PSA 80.86

MR 111.523

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -316.23216

PM7_Total_Energy_ev -6756.49641

PM7_Electronic_Energy_ev -51498.12936

PM7_Dipole_Debye 6.19053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev -1.478

PM7_COSMO_Area_square_ang 415.98

PM7_COSMO_Volue_cubic_ang 498.95

PM7_Electron_Affinity_ev 1.478

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 7.333

PM7_Global_Hardness_ev 3.6665

PM7_Global_Softness_ev 0.2727396699849993

PM7_Chemical_Potential_ev -5.1445

PM7_Electronigativity_ev 5.1445

PM7_Back_Donation_Energy_ev -0.916625

PM7_Electrophilicity_ev 3.6091477226237556

OPENEYE_Name (~{E})-3-[4-(3-aminophenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholino-prop-2-en-1-one

SMILES c1cc(cc(c1)Sc2ccc(c(c2C(F)(F)F)C(F)(F)F)C=CC(=O)N3CCOCC3)N

Canonical_SMILES Nc1cccc(c1)Sc1ccc(c(c1C(F)(F)F)C(F)(F)F)/C=C/C(=O)N1CCOCC1

InChI 1/C21H18F6N2O2S/c22-20(23,24)18-13(5-7-17(30)29-8-10-31-11-9-29)4-6-16(19(18)21(25,26)27)32-15-3-1-2-14(28)12-15/h1-7,12H,8-11,28H2

InChI_3D 1S/C21H18F6N2O2S/c22-20(23,24)18-13(5-7-17(30)29-8-10-31-11-9-29)4-6-16(19(18)21(25,26)27)32-15-3-1-2-14(28)12-15/h1-7,12H,8-11,28H2/b7-5+

AuxInfo 1/0/N:1,3,4,2,13,5,14,16,17,18,19,6,7,10,11,12,15,8,9,20,21,26,27,28,29,30,31,23,22,24,25,32/E:(8,9)(10,11)(22,23,24)(25,26,27)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFSHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;d7;s8;s3d6;d4s6;s5d9;s7;w13;s14;;;s16;s17;s8;s9;s15s16s17;s10;d15;s18s19;s20;s20;s20;s21;s21;s21;s11s12;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s23;s23;/rC:-5.8636,-2.62,0;-1.7291,-2.995,0;-6.7282,-3.1225,0;-4.9931,-3.1226,0;-2.5997,-3.4976,0;-5.8606,-4.6251,0;-.8645,-3.4975,0;-.8616,-4.4975,0;-1.7322,-5.0001,0;-6.7311,-4.1225,0;-4.9872,-4.1277,0;-2.6056,-4.5027,0;.0015,-2.9975,0;.0015,-1.9975,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.6552,-5.3703,0;-1.727,-6.7501,0;.8675,-.4975,0;-7.5979,-4.6213,0;1.7335,-1.9975,0;.8675,1.5129,0;.1564,-6.2371,0;1.1539,-4.5036,0;1.5219,-5.8691,0;-2.727,-6.7531,0;-.727,-6.7472,0;-1.7241,-7.7501,0;-3.4716,-5.0027,0;-5.8644,-2.12,0;-1.7284,-2.495,0;-7.1612,-2.8725,0;-4.5608,-2.8713,0;-3.0319,-3.2463,0;-5.8621,-5.1251,0;.4345,-3.2475,0;-.4315,-1.7475,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-7.5986,-5.1213,0;-8.0305,-4.3706,0;

Duplicates DB07486

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07486.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07486.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07486.sdf

Formula	C₂₁H₁₈F₆N₂O₂S
MW	476.44
InChIKey	KLSZVPNVFKKIRD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	5.8487
PSA	80.86
MR	111.523
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-316.23216
PM7_Total_Energy_ev	-6756.49641
PM7_Electronic_Energy_ev	-51498.12936
PM7_Dipole_Debye	6.19053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	-1.478
PM7_COSMO_Area_square_ang	415.98
PM7_COSMO_Volue_cubic_ang	498.95
PM7_Electron_Affinity_ev	1.478
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	7.333
PM7_Global_Hardness_ev	3.6665
PM7_Global_Softness_ev	0.2727396699849993
PM7_Chemical_Potential_ev	-5.1445
PM7_Electronigativity_ev	5.1445
PM7_Back_Donation_Energy_ev	-0.916625
PM7_Electrophilicity_ev	3.6091477226237556
OPENEYE_Name	(~{E})-3-[4-(3-aminophenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholino-prop-2-en-1-one
SMILES	c1cc(cc(c1)Sc2ccc(c(c2C(F)(F)F)C(F)(F)F)C=CC(=O)N3CCOCC3)N
Canonical_SMILES	Nc1cccc(c1)Sc1ccc(c(c1C(F)(F)F)C(F)(F)F)/C=C/C(=O)N1CCOCC1
InChI	1/C21H18F6N2O2S/c22-20(23,24)18-13(5-7-17(30)29-8-10-31-11-9-29)4-6-16(19(18)21(25,26)27)32-15-3-1-2-14(28)12-15/h1-7,12H,8-11,28H2
InChI_3D	1S/C21H18F6N2O2S/c22-20(23,24)18-13(5-7-17(30)29-8-10-31-11-9-29)4-6-16(19(18)21(25,26)27)32-15-3-1-2-14(28)12-15/h1-7,12H,8-11,28H2/b7-5+
AuxInfo	1/0/N:1,3,4,2,13,5,14,16,17,18,19,6,7,10,11,12,15,8,9,20,21,26,27,28,29,30,31,23,22,24,25,32/E:(8,9)(10,11)(22,23,24)(25,26,27)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFSHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;d7;s8;s3d6;d4s6;s5d9;s7;w13;s14;;;s16;s17;s8;s9;s15s16s17;s10;d15;s18s19;s20;s20;s20;s21;s21;s21;s11s12;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s23;s23;/rC:-5.8636,-2.62,0;-1.7291,-2.995,0;-6.7282,-3.1225,0;-4.9931,-3.1226,0;-2.5997,-3.4976,0;-5.8606,-4.6251,0;-.8645,-3.4975,0;-.8616,-4.4975,0;-1.7322,-5.0001,0;-6.7311,-4.1225,0;-4.9872,-4.1277,0;-2.6056,-4.5027,0;.0015,-2.9975,0;.0015,-1.9975,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.6552,-5.3703,0;-1.727,-6.7501,0;.8675,-.4975,0;-7.5979,-4.6213,0;1.7335,-1.9975,0;.8675,1.5129,0;.1564,-6.2371,0;1.1539,-4.5036,0;1.5219,-5.8691,0;-2.727,-6.7531,0;-.727,-6.7472,0;-1.7241,-7.7501,0;-3.4716,-5.0027,0;-5.8644,-2.12,0;-1.7284,-2.495,0;-7.1612,-2.8725,0;-4.5608,-2.8713,0;-3.0319,-3.2463,0;-5.8621,-5.1251,0;.4345,-3.2475,0;-.4315,-1.7475,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-7.5986,-5.1213,0;-8.0305,-4.3706,0;
Duplicates	DB07486
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07486.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07486.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07486.sdf