CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07181_p7 (6570)

Formula C₂₁H₁₉F₂N₂O

MW 353.39

InChIKey JYKFWUXBFJJDTP-CNIPBMONNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 3.9567

PSA 70.73

MR 98.114

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.64022

PM7_Total_Energy_ev -4428.18436

PM7_Electronic_Energy_ev -32089.79086

PM7_Dipole_Debye 15.7878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.079

PM7_LUMO_Energy_ev -3.955

PM7_COSMO_Area_square_ang 366.44

PM7_COSMO_Volue_cubic_ang 422.36

PM7_Electron_Affinity_ev 3.955

PM7_Ionization_Energy_ev 12.079

PM7_Energy_Gap_ev 8.124

PM7_Global_Hardness_ev 4.062

PM7_Global_Softness_ev 0.24618414574101427

PM7_Chemical_Potential_ev -8.017

PM7_Electronigativity_ev 8.017

PM7_Back_Donation_Energy_ev -1.0155

PM7_Electrophilicity_ev 7.911409281142294

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

SMILES c1cc(cc(c1)C(=O)N)c2ccc(cc2)C(Cc3cc(ccc3F)F)[NH3+]

Canonical_SMILES Fc1ccc(c(c1)C[C@H](c1ccc(cc1)c1cccc(c1)C(=O)N)[NH3+])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)/p+1/fC21H19F2N2O/h24H,25H2/q+1

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)/p+1/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:45cCCCCCCCCCCCCCCCCCCCCCNN+OFFHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-.8675,.4975,0;;1.7284,-1.0038,0;2.5981,.4975,0;-.8675,1.5027,0;2.5982,-1.5076,0;3.4679,-.0063,0;8.4478,-3.904,0;8.4523,-2.8988,0;.8675,1.5027,0;6.7128,-3.8964,0;1.7328,-.0038,0;.8675,.4975,0;0,2.0104,0;3.4724,-1.0115,0;6.7173,-2.8912,0;7.5781,-4.3977,0;7.587,-2.3873,0;0,3.0104,0;5.852,-2.3899,0;4.9867,-1.8887,0;.866,3.5104,0;5.4879,-1.0234,0;-.866,3.5104,0;7.5737,-5.3977,0;7.5914,-1.3873,0;-1.3001,.2469,0;0,-.5,0;1.2947,-1.2525,0;2.5981,.9975,0;-1.3012,1.7514,0;2.596,-2.0076,0;3.9006,.2443,0;8.8794,-4.1565,0;8.8871,-2.652,0;1.3012,1.7514,0;6.2791,-4.1451,0;6.1026,-1.9573,0;5.6013,-2.8226,0;4.736,-2.3213,0;.866,4.0104,0;1.299,3.2604,0;5.9206,-1.274,0;5.0553,-.7727,0;5.7386,-.5907,0;

Duplicates DB07181_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07181_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07181_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07181_p7.sdf

Formula	C₂₁H₁₉F₂N₂O
MW	353.39
InChIKey	JYKFWUXBFJJDTP-CNIPBMONNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	3.9567
PSA	70.73
MR	98.114
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.64022
PM7_Total_Energy_ev	-4428.18436
PM7_Electronic_Energy_ev	-32089.79086
PM7_Dipole_Debye	15.7878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.079
PM7_LUMO_Energy_ev	-3.955
PM7_COSMO_Area_square_ang	366.44
PM7_COSMO_Volue_cubic_ang	422.36
PM7_Electron_Affinity_ev	3.955
PM7_Ionization_Energy_ev	12.079
PM7_Energy_Gap_ev	8.124
PM7_Global_Hardness_ev	4.062
PM7_Global_Softness_ev	0.24618414574101427
PM7_Chemical_Potential_ev	-8.017
PM7_Electronigativity_ev	8.017
PM7_Back_Donation_Energy_ev	-1.0155
PM7_Electrophilicity_ev	7.911409281142294
OPENEYE_Name	[(1~{R})-1-[4-(3-carbamoylphenyl)phenyl]-2-(2,5-difluorophenyl)ethyl]ammonium
SMILES	c1cc(cc(c1)C(=O)N)c2ccc(cc2)C(Cc3cc(ccc3F)F)[NH3+]
Canonical_SMILES	Fc1ccc(c(c1)C[C@H](c1ccc(cc1)c1cccc(c1)C(=O)N)[NH3+])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)/p+1/fC21H19F2N2O/h24H,25H2/q+1
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)/p+1/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:45cCCCCCCCCCCCCCCCCCCCCCNN+OFFHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-.8675,.4975,0;;1.7284,-1.0038,0;2.5981,.4975,0;-.8675,1.5027,0;2.5982,-1.5076,0;3.4679,-.0063,0;8.4478,-3.904,0;8.4523,-2.8988,0;.8675,1.5027,0;6.7128,-3.8964,0;1.7328,-.0038,0;.8675,.4975,0;0,2.0104,0;3.4724,-1.0115,0;6.7173,-2.8912,0;7.5781,-4.3977,0;7.587,-2.3873,0;0,3.0104,0;5.852,-2.3899,0;4.9867,-1.8887,0;.866,3.5104,0;5.4879,-1.0234,0;-.866,3.5104,0;7.5737,-5.3977,0;7.5914,-1.3873,0;-1.3001,.2469,0;0,-.5,0;1.2947,-1.2525,0;2.5981,.9975,0;-1.3012,1.7514,0;2.596,-2.0076,0;3.9006,.2443,0;8.8794,-4.1565,0;8.8871,-2.652,0;1.3012,1.7514,0;6.2791,-4.1451,0;6.1026,-1.9573,0;5.6013,-2.8226,0;4.736,-2.3213,0;.866,4.0104,0;1.299,3.2604,0;5.9206,-1.274,0;5.0553,-.7727,0;5.7386,-.5907,0;
Duplicates	DB07181_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07181_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07181_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07181_p7.sdf