CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07415_p0_t1 (6861)

Formula C₁₉H₂₀FN₄O₄

MW 387.39

InChIKey RFLOFHKRBGKCOB-WKYMUDTQNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 4.7496

PSA 121.88

MR 104.466

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.71676

PM7_Total_Energy_ev -4984.4852

PM7_Electronic_Energy_ev -38911.15239

PM7_Dipole_Debye 18.25288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.829

PM7_LUMO_Energy_ev -3.94

PM7_COSMO_Area_square_ang 383.69

PM7_COSMO_Volue_cubic_ang 440.68

PM7_Electron_Affinity_ev 3.94

PM7_Ionization_Energy_ev 11.829

PM7_Energy_Gap_ev 7.889

PM7_Global_Hardness_ev 3.9445

PM7_Global_Softness_ev 0.25351755609075927

PM7_Chemical_Potential_ev -7.8845

PM7_Electronigativity_ev 7.8845

PM7_Back_Donation_Energy_ev -0.986125

PM7_Electrophilicity_ev 7.880002566865255

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

SMILES c1cc(c(cc1C(c2c[nH]c([nH+]2)N)Cc3cc(ccc3OC)N(=O)=O)F)OC

Canonical_SMILES COc1ccc(cc1C[C@H](c1c[nH]c([nH]1)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)/p+1/fC19H20FN4O4/h22-23H,21H2/q+1

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/h3-7,9-10,14,22-23H,8,21H2,1-2H3/t14-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,4,5,18,6,7,8,9,10,19,13,14,11,12,15,28,22,20,21,23,24,25,26,27/E:(25,26)/F:m/E:m/CRV:24.5/rA:48cCCCCCCCCCCCCCCCCCCCNN+NNOOOOFHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d6;s5;s2d5;s4d9;s3;s6d12;d7;;;;s9;s8s14s18;s7s15;s14d15;s15;s10;d23;d23;s11s16;s12s17;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s21;s22;s22;/rC:-3.6661,1.1323,0;-2.5024,-2.5463,0;-4.6187,1.4368,0;-1.5186,-2.3398,0;-2.8587,-.8483,0;-3.133,2.7835,0;;-2.9222,1.8007,0;-1.875,-.6418,0;-3.1674,-1.7995,0;-1.1999,-1.3865,0;-4.8295,2.4197,0;-4.0877,3.098,0;-.3065,.9519,0;1.3131,.9519,0;1.18,-1.7719,0;-5.9946,3.7013,0;-1.5663,.3094,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-4.1461,-2.0049,0;-4.8133,-1.26,0;-4.4576,-2.9551,0;.5128,-1.0271,0;-5.782,2.7242,0;-4.2974,4.0758,0;-3.5613,.6434,0;-2.6588,-3.0212,0;-4.9891,1.1011,0;-1.1861,-2.7132,0;-3.1929,-.4763,0;-2.7611,3.1177,0;-.2944,-.4041,0;.8076,-2.1055,0;1.5524,-1.4383,0;1.5136,-2.1444,0;-5.506,3.8076,0;-6.4831,3.595,0;-6.1009,4.1899,0;-1.0907,.155,0;-2.0419,.4637,0;-1.1034,1.7361,0;1.2948,-.4048,0;.4999,2.0426,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates DB07415_p0_t1;DB07415_p7_t0;DB07415_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07415_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07415_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07415_p0_t1.sdf

Formula	C₁₉H₂₀FN₄O₄
MW	387.39
InChIKey	RFLOFHKRBGKCOB-WKYMUDTQNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	4.7496
PSA	121.88
MR	104.466
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.71676
PM7_Total_Energy_ev	-4984.4852
PM7_Electronic_Energy_ev	-38911.15239
PM7_Dipole_Debye	18.25288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.829
PM7_LUMO_Energy_ev	-3.94
PM7_COSMO_Area_square_ang	383.69
PM7_COSMO_Volue_cubic_ang	440.68
PM7_Electron_Affinity_ev	3.94
PM7_Ionization_Energy_ev	11.829
PM7_Energy_Gap_ev	7.889
PM7_Global_Hardness_ev	3.9445
PM7_Global_Softness_ev	0.25351755609075927
PM7_Chemical_Potential_ev	-7.8845
PM7_Electronigativity_ev	7.8845
PM7_Back_Donation_Energy_ev	-0.986125
PM7_Electrophilicity_ev	7.880002566865255
OPENEYE_Name	4-[(1~{S})-1-(3-fluoro-4-methoxy-phenyl)-2-(2-methoxy-5-nitro-phenyl)ethyl]-1~{H}-imidazol-3-ium-2-amine
SMILES	c1cc(c(cc1C(c2c[nH]c([nH+]2)N)Cc3cc(ccc3OC)N(=O)=O)F)OC
Canonical_SMILES	COc1ccc(cc1C[C@H](c1c[nH]c([nH]1)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)/p+1/fC19H20FN4O4/h22-23H,21H2/q+1
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/h3-7,9-10,14,22-23H,8,21H2,1-2H3/t14-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,4,5,18,6,7,8,9,10,19,13,14,11,12,15,28,22,20,21,23,24,25,26,27/E:(25,26)/F:m/E:m/CRV:24.5/rA:48cCCCCCCCCCCCCCCCCCCCNN+NNOOOOFHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d6;s5;s2d5;s4d9;s3;s6d12;d7;;;;s9;s8s14s18;s7s15;s14d15;s15;s10;d23;d23;s11s16;s12s17;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s21;s22;s22;/rC:-3.6661,1.1323,0;-2.5024,-2.5463,0;-4.6187,1.4368,0;-1.5186,-2.3398,0;-2.8587,-.8483,0;-3.133,2.7835,0;;-2.9222,1.8007,0;-1.875,-.6418,0;-3.1674,-1.7995,0;-1.1999,-1.3865,0;-4.8295,2.4197,0;-4.0877,3.098,0;-.3065,.9519,0;1.3131,.9519,0;1.18,-1.7719,0;-5.9946,3.7013,0;-1.5663,.3094,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-4.1461,-2.0049,0;-4.8133,-1.26,0;-4.4576,-2.9551,0;.5128,-1.0271,0;-5.782,2.7242,0;-4.2974,4.0758,0;-3.5613,.6434,0;-2.6588,-3.0212,0;-4.9891,1.1011,0;-1.1861,-2.7132,0;-3.1929,-.4763,0;-2.7611,3.1177,0;-.2944,-.4041,0;.8076,-2.1055,0;1.5524,-1.4383,0;1.5136,-2.1444,0;-5.506,3.8076,0;-6.4831,3.595,0;-6.1009,4.1899,0;-1.0907,.155,0;-2.0419,.4637,0;-1.1034,1.7361,0;1.2948,-.4048,0;.4999,2.0426,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	DB07415_p0_t1;DB07415_p7_t0;DB07415_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07415_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07415_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07415_p0_t1.sdf