CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07163_p7_t0 (6552)

Formula C₁₇H₁₆FN₄O

MW 311.34

InChIKey CQCXWWWNUFQYJS-RIRKEJNCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 1.9801

PSA 88.32

MR 91.0832

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.09729

PM7_Total_Energy_ev -3801.56895

PM7_Electronic_Energy_ev -27500.40523

PM7_Dipole_Debye 27.11413

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.518

PM7_LUMO_Energy_ev -4.542

PM7_COSMO_Area_square_ang 315.38

PM7_COSMO_Volue_cubic_ang 347.34

PM7_Electron_Affinity_ev 4.542

PM7_Ionization_Energy_ev 10.518

PM7_Energy_Gap_ev 5.976

PM7_Global_Hardness_ev 2.988

PM7_Global_Softness_ev 0.33467202141900937

PM7_Chemical_Potential_ev -7.53

PM7_Electronigativity_ev 7.53

PM7_Back_Donation_Energy_ev -0.747

PM7_Electrophilicity_ev 9.488102409638554

OPENEYE_Name 2-[[6-fluoro-2-oxo-3-(1~{H}-pyrrol-2-yl)-1~{H}-benzo[cd]indol-5-yl]amino]ethylammonium

SMILES c1cc([nH]c1)c2cc(c3c4c2C(=O)Nc4ccc3F)NCC[NH3+]

Canonical_SMILES [NH3+]CCNc1cc(c2ccc[nH]2)c2c3c1c(F)ccc3[nH]c2=O

InChI 1/C17H15FN4O/c18-10-3-4-12-16-14(17(23)22-12)9(11-2-1-6-20-11)8-13(15(10)16)21-7-5-19/h1-4,6,8,20-21H,5,7,19H2,(H,22,23)/p+1/fC17H16FN4O/h19,22H/q+1

InChI_3D 1S/C17H15FN4O/c18-10-3-4-12-16-14(17(23)22-12)9(11-2-1-6-20-11)8-13(15(10)16)21-7-5-19/h1-4,6,8,20-21H,5,7,19H2,(H,22,23)/p+1

AuxInfo 1/1/N:1,4,3,2,16,6,17,5,9,13,14,11,12,10,8,7,15,23,20,18,21,19,22/F:m/rA:39nCCCCCCCCCCCCCCCCCNNN+NOFHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;;s7;s5;s7d9;s2d7;d5s8;s3d8;d4s9;s10;;s16;s6s14;s11s15;s16;s12s17;d15;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s19;s20;s20;s21;s20;/rC:6.0839,3.0839,0;0,1.0089,0;;5.1047,2.8736,0;3.4805,-.0074,0;6.5834,2.2176,0;1.7393,1.0052,0;1.7371,0,0;3.4848,1.0014,0;2.6132,1.498,0;.8707,1.5184,0;2.6039,-.5053,0;.8707,-.4993,0;4.9997,1.8775,0;2.6262,2.5061,0;4.3247,-2.515,0;3.4615,-2.0101,0;5.9182,1.4705,0;.8761,2.5245,0;5.1879,-3.0199,0;2.5983,-1.5053,0;3.3415,3.2049,0;.8718,-1.4993,0;6.2869,3.5408,0;-.4337,1.2576,0;-.4326,-.2506,0;4.7328,3.2078,0;3.9121,-.2598,0;7.0808,2.1666,0;4.0723,-2.9466,0;4.5771,-2.0834,0;3.2091,-2.4417,0;3.7139,-1.5785,0;6.0239,.9818,0;.5254,2.8808,0;4.9355,-3.4515,0;5.4403,-2.5883,0;2.1639,-1.7528,0;5.6195,-3.2723,0;

Duplicates DB07163_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07163_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07163_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07163_p7_t0.sdf

Formula	C₁₇H₁₆FN₄O
MW	311.34
InChIKey	CQCXWWWNUFQYJS-RIRKEJNCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	1.9801
PSA	88.32
MR	91.0832
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.09729
PM7_Total_Energy_ev	-3801.56895
PM7_Electronic_Energy_ev	-27500.40523
PM7_Dipole_Debye	27.11413
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.518
PM7_LUMO_Energy_ev	-4.542
PM7_COSMO_Area_square_ang	315.38
PM7_COSMO_Volue_cubic_ang	347.34
PM7_Electron_Affinity_ev	4.542
PM7_Ionization_Energy_ev	10.518
PM7_Energy_Gap_ev	5.976
PM7_Global_Hardness_ev	2.988
PM7_Global_Softness_ev	0.33467202141900937
PM7_Chemical_Potential_ev	-7.53
PM7_Electronigativity_ev	7.53
PM7_Back_Donation_Energy_ev	-0.747
PM7_Electrophilicity_ev	9.488102409638554
OPENEYE_Name	2-[[6-fluoro-2-oxo-3-(1~{H}-pyrrol-2-yl)-1~{H}-benzo[cd]indol-5-yl]amino]ethylammonium
SMILES	c1cc([nH]c1)c2cc(c3c4c2C(=O)Nc4ccc3F)NCC[NH3+]
Canonical_SMILES	[NH3+]CCNc1cc(c2ccc[nH]2)c2c3c1c(F)ccc3[nH]c2=O
InChI	1/C17H15FN4O/c18-10-3-4-12-16-14(17(23)22-12)9(11-2-1-6-20-11)8-13(15(10)16)21-7-5-19/h1-4,6,8,20-21H,5,7,19H2,(H,22,23)/p+1/fC17H16FN4O/h19,22H/q+1
InChI_3D	1S/C17H15FN4O/c18-10-3-4-12-16-14(17(23)22-12)9(11-2-1-6-20-11)8-13(15(10)16)21-7-5-19/h1-4,6,8,20-21H,5,7,19H2,(H,22,23)/p+1
AuxInfo	1/1/N:1,4,3,2,16,6,17,5,9,13,14,11,12,10,8,7,15,23,20,18,21,19,22/F:m/rA:39nCCCCCCCCCCCCCCCCCNNN+NOFHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;;s7;s5;s7d9;s2d7;d5s8;s3d8;d4s9;s10;;s16;s6s14;s11s15;s16;s12s17;d15;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s19;s20;s20;s21;s20;/rC:6.0839,3.0839,0;0,1.0089,0;;5.1047,2.8736,0;3.4805,-.0074,0;6.5834,2.2176,0;1.7393,1.0052,0;1.7371,0,0;3.4848,1.0014,0;2.6132,1.498,0;.8707,1.5184,0;2.6039,-.5053,0;.8707,-.4993,0;4.9997,1.8775,0;2.6262,2.5061,0;4.3247,-2.515,0;3.4615,-2.0101,0;5.9182,1.4705,0;.8761,2.5245,0;5.1879,-3.0199,0;2.5983,-1.5053,0;3.3415,3.2049,0;.8718,-1.4993,0;6.2869,3.5408,0;-.4337,1.2576,0;-.4326,-.2506,0;4.7328,3.2078,0;3.9121,-.2598,0;7.0808,2.1666,0;4.0723,-2.9466,0;4.5771,-2.0834,0;3.2091,-2.4417,0;3.7139,-1.5785,0;6.0239,.9818,0;.5254,2.8808,0;4.9355,-3.4515,0;5.4403,-2.5883,0;2.1639,-1.7528,0;5.6195,-3.2723,0;
Duplicates	DB07163_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07163_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07163_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07163_p7_t0.sdf