CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07163_p0_t0 (6551)

Formula C₁₇H₁₅FN₄O

MW 310.33

InChIKey CQCXWWWNUFQYJS-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 3.3972

PSA 86.7

MR 89.8255

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.86247

PM7_Total_Energy_ev -3795.27882

PM7_Electronic_Energy_ev -27188.97951

PM7_Dipole_Debye 2.42135

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.405

PM7_LUMO_Energy_ev -1.331

PM7_COSMO_Area_square_ang 312.92

PM7_COSMO_Volue_cubic_ang 345.36

PM7_Electron_Affinity_ev 1.331

PM7_Ionization_Energy_ev 8.405

PM7_Energy_Gap_ev 7.074

PM7_Global_Hardness_ev 3.537

PM7_Global_Softness_ev 0.2827254735651682

PM7_Chemical_Potential_ev -4.868

PM7_Electronigativity_ev 4.868

PM7_Back_Donation_Energy_ev -0.88425

PM7_Electrophilicity_ev 3.3499327113372916

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

SMILES c1cc([nH]c1)c2cc(c3c4c2C(=O)Nc4ccc3F)NCCN

Canonical_SMILES NCCNc1cc(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)/f/h22H

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)

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:38nCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHH/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;/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;4.5771,-2.0834,0;4.0723,-2.9466,0;3.2091,-2.4417,0;3.7139,-1.5785,0;6.0239,.9818,0;.5254,2.8808,0;5.6223,-2.7723,0;5.1851,-3.5199,0;2.1639,-1.7528,0;

Duplicates DB07163_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07163_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07163_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07163_p0_t0.sdf

Formula	C₁₇H₁₅FN₄O
MW	310.33
InChIKey	CQCXWWWNUFQYJS-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	3.3972
PSA	86.7
MR	89.8255
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.86247
PM7_Total_Energy_ev	-3795.27882
PM7_Electronic_Energy_ev	-27188.97951
PM7_Dipole_Debye	2.42135
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.405
PM7_LUMO_Energy_ev	-1.331
PM7_COSMO_Area_square_ang	312.92
PM7_COSMO_Volue_cubic_ang	345.36
PM7_Electron_Affinity_ev	1.331
PM7_Ionization_Energy_ev	8.405
PM7_Energy_Gap_ev	7.074
PM7_Global_Hardness_ev	3.537
PM7_Global_Softness_ev	0.2827254735651682
PM7_Chemical_Potential_ev	-4.868
PM7_Electronigativity_ev	4.868
PM7_Back_Donation_Energy_ev	-0.88425
PM7_Electrophilicity_ev	3.3499327113372916
OPENEYE_Name	5-(2-aminoethylamino)-6-fluoro-3-(1~{H}-pyrrol-2-yl)-1~{H}-benzo[cd]indol-2-one
SMILES	c1cc([nH]c1)c2cc(c3c4c2C(=O)Nc4ccc3F)NCCN
Canonical_SMILES	NCCNc1cc(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)/f/h22H
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)
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:38nCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHH/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;/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;4.5771,-2.0834,0;4.0723,-2.9466,0;3.2091,-2.4417,0;3.7139,-1.5785,0;6.0239,.9818,0;.5254,2.8808,0;5.6223,-2.7723,0;5.1851,-3.5199,0;2.1639,-1.7528,0;
Duplicates	DB07163_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07163_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07163_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07163_p0_t0.sdf