CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111421_p7_t0 (12436)

Formula C₁₈H₂₀FN₄O₃

MW 359.38

InChIKey VWJRUYZVPYVSKN-ISBGPXPENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 1.7011

PSA 92.16

MR 97.6217

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.38259

PM7_Total_Energy_ev -4567.37914

PM7_Electronic_Energy_ev -34387.83837

PM7_Dipole_Debye 27.42468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.834

PM7_LUMO_Energy_ev -4.234

PM7_COSMO_Area_square_ang 369.13

PM7_COSMO_Volue_cubic_ang 419.86

PM7_Electron_Affinity_ev 4.234

PM7_Ionization_Energy_ev 10.834

PM7_Energy_Gap_ev 6.6

PM7_Global_Hardness_ev 3.3

PM7_Global_Softness_ev 0.30303030303030304

PM7_Chemical_Potential_ev -7.534

PM7_Electronigativity_ev 7.534

PM7_Back_Donation_Energy_ev -0.825

PM7_Electrophilicity_ev 8.60017515151515

OPENEYE_Name 3-[[(5~{Z})-5-(4-fluorophenyl)imino-7-hydroxy-4-oxo-2,1-benzoxazol-3-yl]amino]propyl-dimethyl-ammonium

SMILES c1cc(ccc1N=C2C=C(c3c(c(on3)NCCC[NH+](C)C)C2=O)O)F

Canonical_SMILES C[NH+](CCCNc1onc2c1C(=O)/C(=Nc1ccc(cc1)F)/C=C2O)C

InChI 1/C18H19FN4O3/c1-23(2)9-3-8-20-18-15-16(22-26-18)14(24)10-13(17(15)25)21-12-6-4-11(19)5-7-12/h4-7,10,20,24H,3,8-9H2,1-2H3/p+1/fC18H20FN4O3/h23H/q+1

InChI_3D 1S/C18H19FN4O3/c1-23(2)9-3-8-20-18-15-16(22-26-18)14(24)10-13(17(15)25)21-12-6-4-11(19)5-7-12/h4-7,10,20,24H,3,8-9H2,1-2H3/p+1/b21-13-

AuxInfo 1/1/N:14,15,16,3,4,1,2,17,18,10,7,6,13,12,5,8,11,9,26,21,20,19,22,25,23,24/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNN+OOOFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;;s5;s8d10;s10s11;;;;s16;s16;d8;s6w13;s9s17;s14s15s18;d11;s9s19;s12;s7;s1;s2;s3;s4;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s21;s25;s22;/rC:-3.246,-.1322,0;-2.3807,1.3716,0;-4.1172,.3691,0;-3.2519,1.8729,0;1.736,-.0012,0;-2.3821,.3716,0;-4.1246,1.3742,0;1.736,1.0058,0;2.6938,-.3126,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;-.4173,-3.5667,0;-.3434,-4.979,0;1.6643,-2.7498,0;2.3335,-2.0068,0;.995,-3.4929,0;2.6939,1.3169,0;-.8653,-.5013,0;3.0027,-1.2637,0;.3258,-4.2359,0;.8675,-1.4978,0;3.2858,.5021,0;.868,2.5138,0;-4.9914,1.873,0;-3.2445,-.6322,0;-1.9476,1.6216,0;-4.5491,.1172,0;-3.2512,2.3729,0;-.4337,1.2545,0;-.0826,-3.1952,0;-.7519,-3.9382,0;-.7888,-3.2321,0;-.715,-4.6444,0;.0281,-5.3136,0;-.678,-5.3505,0;1.2927,-2.4152,0;2.0358,-3.0844,0;2.705,-2.3414,0;1.9619,-1.6721,0;.6235,-3.1583,0;1.3666,-3.8275,0;3.4918,-1.3677,0;.435,2.7638,0;.6973,-4.5706,0;

Duplicates CHEMBL111421_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111421_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111421_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111421_p7_t0.sdf

Formula	C₁₈H₂₀FN₄O₃
MW	359.38
InChIKey	VWJRUYZVPYVSKN-ISBGPXPENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	1.7011
PSA	92.16
MR	97.6217
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.38259
PM7_Total_Energy_ev	-4567.37914
PM7_Electronic_Energy_ev	-34387.83837
PM7_Dipole_Debye	27.42468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.834
PM7_LUMO_Energy_ev	-4.234
PM7_COSMO_Area_square_ang	369.13
PM7_COSMO_Volue_cubic_ang	419.86
PM7_Electron_Affinity_ev	4.234
PM7_Ionization_Energy_ev	10.834
PM7_Energy_Gap_ev	6.6
PM7_Global_Hardness_ev	3.3
PM7_Global_Softness_ev	0.30303030303030304
PM7_Chemical_Potential_ev	-7.534
PM7_Electronigativity_ev	7.534
PM7_Back_Donation_Energy_ev	-0.825
PM7_Electrophilicity_ev	8.60017515151515
OPENEYE_Name	3-[[(5~{Z})-5-(4-fluorophenyl)imino-7-hydroxy-4-oxo-2,1-benzoxazol-3-yl]amino]propyl-dimethyl-ammonium
SMILES	c1cc(ccc1N=C2C=C(c3c(c(on3)NCCC[NH+](C)C)C2=O)O)F
Canonical_SMILES	C[NH+](CCCNc1onc2c1C(=O)/C(=Nc1ccc(cc1)F)/C=C2O)C
InChI	1/C18H19FN4O3/c1-23(2)9-3-8-20-18-15-16(22-26-18)14(24)10-13(17(15)25)21-12-6-4-11(19)5-7-12/h4-7,10,20,24H,3,8-9H2,1-2H3/p+1/fC18H20FN4O3/h23H/q+1
InChI_3D	1S/C18H19FN4O3/c1-23(2)9-3-8-20-18-15-16(22-26-18)14(24)10-13(17(15)25)21-12-6-4-11(19)5-7-12/h4-7,10,20,24H,3,8-9H2,1-2H3/p+1/b21-13-
AuxInfo	1/1/N:14,15,16,3,4,1,2,17,18,10,7,6,13,12,5,8,11,9,26,21,20,19,22,25,23,24/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNN+OOOFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;;s5;s8d10;s10s11;;;;s16;s16;d8;s6w13;s9s17;s14s15s18;d11;s9s19;s12;s7;s1;s2;s3;s4;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s21;s25;s22;/rC:-3.246,-.1322,0;-2.3807,1.3716,0;-4.1172,.3691,0;-3.2519,1.8729,0;1.736,-.0012,0;-2.3821,.3716,0;-4.1246,1.3742,0;1.736,1.0058,0;2.6938,-.3126,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;-.4173,-3.5667,0;-.3434,-4.979,0;1.6643,-2.7498,0;2.3335,-2.0068,0;.995,-3.4929,0;2.6939,1.3169,0;-.8653,-.5013,0;3.0027,-1.2637,0;.3258,-4.2359,0;.8675,-1.4978,0;3.2858,.5021,0;.868,2.5138,0;-4.9914,1.873,0;-3.2445,-.6322,0;-1.9476,1.6216,0;-4.5491,.1172,0;-3.2512,2.3729,0;-.4337,1.2545,0;-.0826,-3.1952,0;-.7519,-3.9382,0;-.7888,-3.2321,0;-.715,-4.6444,0;.0281,-5.3136,0;-.678,-5.3505,0;1.2927,-2.4152,0;2.0358,-3.0844,0;2.705,-2.3414,0;1.9619,-1.6721,0;.6235,-3.1583,0;1.3666,-3.8275,0;3.4918,-1.3677,0;.435,2.7638,0;.6973,-4.5706,0;
Duplicates	CHEMBL111421_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111421_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111421_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111421_p7_t0.sdf