CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07415_p0_t0 (6860)

Formula C₁₉H₁₉FN₄O₄

MW 386.38

InChIKey RFLOFHKRBGKCOB-NRMKOEJHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 4.4268

PSA 122.82

MR 101.923

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.34036

PM7_Total_Energy_ev -4977.32005

PM7_Electronic_Energy_ev -39006.53272

PM7_Dipole_Debye 9.41174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev -0.898

PM7_COSMO_Area_square_ang 376.97

PM7_COSMO_Volue_cubic_ang 447.25

PM7_Electron_Affinity_ev 0.898

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -4.684

PM7_Electronigativity_ev 4.684

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 2.897498151082937

OPENEYE_Name 4-[(1~{S})-1-(3-fluoro-4-methoxy-phenyl)-2-(2-methoxy-5-nitro-phenyl)ethyl]-1~{H}-imidazol-2-amine

SMILES c1cc(c(cc1C(c2c[nH]c(n2)N)Cc3cc(ccc3OC)[N+](=O)[O-])F)OC

Canonical_SMILES COc1ccc(cc1C[C@H](c1c[nH]c(n1)N)c1ccc(c(c1)F)OC)[N](=O)O

InChI 1/C19H19FN4O4/c1-27-17-6-4-13(24(25)26)7-12(17)8-14(16-10-22-19(21)23-16)11-3-5-18(28-2)15(20)9-11/h3-7,9-10,14H,8H2,1-2H3,(H3,21,22,23)/f/h22H,21H2

InChI_3D 1S/C19H20FN4O4/c1-27-17-6-4-13(24(25)26)7-12(17)8-14(16-10-22-19(21)23-16)11-3-5-18(28-2)15(20)9-11/h3-7,9-10,14H,8H2,1-2H3,(H,25,26)(H3,21,22,23)/t14-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,4,5,18,6,7,8,9,10,19,13,14,11,12,15,28,22,21,20,23,24,25,26,27/E:(25,26)/F:m/E:m/CRV:24.5/rA:47cCCCCCCCCCCCCCCCCCCCNNNN+O-OOOFHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d6;s5;s2d5;s4d9;s3;s6d12;d7;;;;s9;s8s14s18;s14d15;s7s15;s15;s10;s23;d23;s11s16;s12s17;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s21;s22;s22;/rC:-1.3503,-4.6954,0;-4.5725,.4266,0;-1.9356,-5.5062,0;-3.6549,.8369,0;-3.8643,-1.1573,0;-2.7542,-3.6758,0;;-1.7545,-3.7807,0;-2.9467,-.747,0;-4.6726,-.5685,0;-2.8373,.2522,0;-2.9354,-5.4013,0;-3.3497,-4.4855,0;.3065,-.9519,0;1.6196,0,0;-1.8215,1.6551,0;-4.5155,-6.1106,0;-1.5322,-1.7775,0;-.724,-2.3663,0;1.3079,-.9519,0;.8072,.5907,0;2.5711,.3078,0;-5.5855,-.9767,0;-5.6884,-1.9714,0;-6.3954,-.3902,0;-1.9244,.6604,0;-3.5206,-6.2121,0;-4.3442,-4.3811,0;-.853,-4.7476,0;-4.978,.7192,0;-1.7316,-5.9627,0;-3.6049,1.3344,0;-3.9165,-1.6546,0;-2.9563,-3.2184,0;-.4756,.1543,0;-2.3189,1.7066,0;-1.3242,1.6037,0;-1.7701,2.1525,0;-4.4648,-5.6132,0;-4.5662,-6.6081,0;-5.0129,-6.0599,0;-1.2378,-1.3733,0;-1.8267,-2.1816,0;-.3199,-2.6607,0;.8064,1.0907,0;2.6757,.7967,0;2.9422,-.0273,0;

Duplicates DB07415_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07415_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07415_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07415_p0_t0.sdf

Formula	C₁₉H₁₉FN₄O₄
MW	386.38
InChIKey	RFLOFHKRBGKCOB-NRMKOEJHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	4.4268
PSA	122.82
MR	101.923
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.34036
PM7_Total_Energy_ev	-4977.32005
PM7_Electronic_Energy_ev	-39006.53272
PM7_Dipole_Debye	9.41174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	-0.898
PM7_COSMO_Area_square_ang	376.97
PM7_COSMO_Volue_cubic_ang	447.25
PM7_Electron_Affinity_ev	0.898
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-4.684
PM7_Electronigativity_ev	4.684
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	2.897498151082937
OPENEYE_Name	4-[(1~{S})-1-(3-fluoro-4-methoxy-phenyl)-2-(2-methoxy-5-nitro-phenyl)ethyl]-1~{H}-imidazol-2-amine
SMILES	c1cc(c(cc1C(c2c[nH]c(n2)N)Cc3cc(ccc3OC)[N+](=O)[O-])F)OC
Canonical_SMILES	COc1ccc(cc1C[C@H](c1c[nH]c(n1)N)c1ccc(c(c1)F)OC)[N](=O)O
InChI	1/C19H19FN4O4/c1-27-17-6-4-13(24(25)26)7-12(17)8-14(16-10-22-19(21)23-16)11-3-5-18(28-2)15(20)9-11/h3-7,9-10,14H,8H2,1-2H3,(H3,21,22,23)/f/h22H,21H2
InChI_3D	1S/C19H20FN4O4/c1-27-17-6-4-13(24(25)26)7-12(17)8-14(16-10-22-19(21)23-16)11-3-5-18(28-2)15(20)9-11/h3-7,9-10,14H,8H2,1-2H3,(H,25,26)(H3,21,22,23)/t14-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,4,5,18,6,7,8,9,10,19,13,14,11,12,15,28,22,21,20,23,24,25,26,27/E:(25,26)/F:m/E:m/CRV:24.5/rA:47cCCCCCCCCCCCCCCCCCCCNNNN+O-OOOFHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d6;s5;s2d5;s4d9;s3;s6d12;d7;;;;s9;s8s14s18;s14d15;s7s15;s15;s10;s23;d23;s11s16;s12s17;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s21;s22;s22;/rC:-1.3503,-4.6954,0;-4.5725,.4266,0;-1.9356,-5.5062,0;-3.6549,.8369,0;-3.8643,-1.1573,0;-2.7542,-3.6758,0;;-1.7545,-3.7807,0;-2.9467,-.747,0;-4.6726,-.5685,0;-2.8373,.2522,0;-2.9354,-5.4013,0;-3.3497,-4.4855,0;.3065,-.9519,0;1.6196,0,0;-1.8215,1.6551,0;-4.5155,-6.1106,0;-1.5322,-1.7775,0;-.724,-2.3663,0;1.3079,-.9519,0;.8072,.5907,0;2.5711,.3078,0;-5.5855,-.9767,0;-5.6884,-1.9714,0;-6.3954,-.3902,0;-1.9244,.6604,0;-3.5206,-6.2121,0;-4.3442,-4.3811,0;-.853,-4.7476,0;-4.978,.7192,0;-1.7316,-5.9627,0;-3.6049,1.3344,0;-3.9165,-1.6546,0;-2.9563,-3.2184,0;-.4756,.1543,0;-2.3189,1.7066,0;-1.3242,1.6037,0;-1.7701,2.1525,0;-4.4648,-5.6132,0;-4.5662,-6.6081,0;-5.0129,-6.0599,0;-1.2378,-1.3733,0;-1.8267,-2.1816,0;-.3199,-2.6607,0;.8064,1.0907,0;2.6757,.7967,0;2.9422,-.0273,0;
Duplicates	DB07415_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07415_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07415_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07415_p0_t0.sdf