CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07181_p0 (6569)

Formula C₂₁H₁₈F₂N₂O

MW 352.39

InChIKey JYKFWUXBFJJDTP-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 5.3738

PSA 69.11

MR 96.8563

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.39743

PM7_Total_Energy_ev -4421.23672

PM7_Electronic_Energy_ev -31838.86383

PM7_Dipole_Debye 4.88781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.368

PM7_LUMO_Energy_ev -0.696

PM7_COSMO_Area_square_ang 363.71

PM7_COSMO_Volue_cubic_ang 418.84

PM7_Electron_Affinity_ev 0.696

PM7_Ionization_Energy_ev 9.368

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -5.032

PM7_Electronigativity_ev 5.032

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 2.919859778597786

OPENEYE_Name 3-[4-[(1~{R})-1-amino-2-(2,5-difluorophenyl)ethyl]phenyl]benzamide

SMILES c1cc(cc(c1)C(=O)N)c2ccc(cc2)C(Cc3cc(ccc3F)F)N

Canonical_SMILES Fc1ccc(c(c1)C[C@H](c1ccc(cc1)c1cccc(c1)C(=O)N)N)F

InChI 1/C21H18F2N2O/c22-18-8-9-19(23)17(11-18)12-20(24)14-6-4-13(5-7-14)15-2-1-3-16(10-15)21(25)26/h1-11,20H,12,24H2,(H2,25,26)/f/h25H2

InChI_3D 1S/C21H18F2N2O/c22-18-8-9-19(23)17(11-18)12-20(24)14-6-4-13(5-7-14)15-2-1-3-16(10-15)21(25)26/h1-11,20H,12,24H2,(H2,25,26)/t20-/m1/s1

AuxInfo 1/1/N:1,2,5,3,4,6,7,8,9,10,11,20,12,15,13,14,16,17,18,21,19,25,26,23,22,24/E:(4,5)(6,7)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCCNNOFFHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;;s3d4;s2d10s12;d5s10;s6d7;s11;s8d11;s9d16;s14;s16;s15s20;s19;s21;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s22;s22;s23;s23;/rC:-.8675,.4975,0;;2.5981,.4975,0;1.7284,-1.0038,0;-.8675,1.5027,0;3.4679,-.0063,0;2.5982,-1.5076,0;6.9865,1.5814,0;7.4904,.7117,0;.8675,1.5027,0;5.4853,.7117,0;1.7328,-.0038,0;.8675,.4975,0;0,2.0104,0;3.4724,-1.0115,0;5.9892,-.1581,0;5.9865,1.577,0;6.9943,-.1625,0;0,3.0104,0;5.4879,-1.0234,0;4.9867,-1.8887,0;.866,3.5104,0;5.852,-2.3899,0;-.866,3.5104,0;5.4852,2.4423,0;7.4956,-1.0278,0;-1.3001,.2469,0;0,-.5,0;2.5981,.9975,0;1.2947,-1.2525,0;-1.3012,1.7514,0;3.9006,.2443,0;2.596,-2.0076,0;7.2352,2.0152,0;7.9904,.7139,0;1.3012,1.7514,0;4.9853,.7117,0;5.9206,-1.274,0;5.0553,-.7727,0;4.736,-2.3213,0;.866,4.0104,0;1.299,3.2604,0;6.2853,-2.1406,0;5.8512,-2.8899,0;

Duplicates DB07181_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07181_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07181_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07181_p0.sdf

Formula	C₂₁H₁₈F₂N₂O
MW	352.39
InChIKey	JYKFWUXBFJJDTP-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	5.3738
PSA	69.11
MR	96.8563
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.39743
PM7_Total_Energy_ev	-4421.23672
PM7_Electronic_Energy_ev	-31838.86383
PM7_Dipole_Debye	4.88781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.368
PM7_LUMO_Energy_ev	-0.696
PM7_COSMO_Area_square_ang	363.71
PM7_COSMO_Volue_cubic_ang	418.84
PM7_Electron_Affinity_ev	0.696
PM7_Ionization_Energy_ev	9.368
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-5.032
PM7_Electronigativity_ev	5.032
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	2.919859778597786
OPENEYE_Name	3-[4-[(1~{R})-1-amino-2-(2,5-difluorophenyl)ethyl]phenyl]benzamide
SMILES	c1cc(cc(c1)C(=O)N)c2ccc(cc2)C(Cc3cc(ccc3F)F)N
Canonical_SMILES	Fc1ccc(c(c1)C[C@H](c1ccc(cc1)c1cccc(c1)C(=O)N)N)F
InChI	1/C21H18F2N2O/c22-18-8-9-19(23)17(11-18)12-20(24)14-6-4-13(5-7-14)15-2-1-3-16(10-15)21(25)26/h1-11,20H,12,24H2,(H2,25,26)/f/h25H2
InChI_3D	1S/C21H18F2N2O/c22-18-8-9-19(23)17(11-18)12-20(24)14-6-4-13(5-7-14)15-2-1-3-16(10-15)21(25)26/h1-11,20H,12,24H2,(H2,25,26)/t20-/m1/s1
AuxInfo	1/1/N:1,2,5,3,4,6,7,8,9,10,11,20,12,15,13,14,16,17,18,21,19,25,26,23,22,24/E:(4,5)(6,7)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCCNNOFFHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;;s3d4;s2d10s12;d5s10;s6d7;s11;s8d11;s9d16;s14;s16;s15s20;s19;s21;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s22;s22;s23;s23;/rC:-.8675,.4975,0;;2.5981,.4975,0;1.7284,-1.0038,0;-.8675,1.5027,0;3.4679,-.0063,0;2.5982,-1.5076,0;6.9865,1.5814,0;7.4904,.7117,0;.8675,1.5027,0;5.4853,.7117,0;1.7328,-.0038,0;.8675,.4975,0;0,2.0104,0;3.4724,-1.0115,0;5.9892,-.1581,0;5.9865,1.577,0;6.9943,-.1625,0;0,3.0104,0;5.4879,-1.0234,0;4.9867,-1.8887,0;.866,3.5104,0;5.852,-2.3899,0;-.866,3.5104,0;5.4852,2.4423,0;7.4956,-1.0278,0;-1.3001,.2469,0;0,-.5,0;2.5981,.9975,0;1.2947,-1.2525,0;-1.3012,1.7514,0;3.9006,.2443,0;2.596,-2.0076,0;7.2352,2.0152,0;7.9904,.7139,0;1.3012,1.7514,0;4.9853,.7117,0;5.9206,-1.274,0;5.0553,-.7727,0;4.736,-2.3213,0;.866,4.0104,0;1.299,3.2604,0;6.2853,-2.1406,0;5.8512,-2.8899,0;
Duplicates	DB07181_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07181_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07181_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07181_p0.sdf