CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07787_p7 (7266)

Formula C₂₃H₂₅FN₃O₂

MW 394.47

InChIKey PNPFDRCIGCUCMN-RXFVYHODNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 3.5505

PSA 59.3

MR 118.969

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.63369

PM7_Total_Energy_ev -4771.2938

PM7_Electronic_Energy_ev -39821.0796

PM7_Dipole_Debye 14.05623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.935

PM7_LUMO_Energy_ev -3.711

PM7_COSMO_Area_square_ang 399.6

PM7_COSMO_Volue_cubic_ang 476.88

PM7_Electron_Affinity_ev 3.711

PM7_Ionization_Energy_ev 11.935

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -7.823

PM7_Electronigativity_ev 7.823

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 7.44155265077821

OPENEYE_Name 5-fluoro-1-[4-[(1~{R})-4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]butyl]quinazoline-2,4-dione

SMILES c1ccc(cc1)C2=CC[NH+](CC2)CCCCn3c4cccc(c4c(=O)[nH]c3=O)F

Canonical_SMILES O=c1[nH]c(=O)c2c(n1CCCC[N@@H+]1CCC(=CC1)c1ccccc1)cccc2F

InChI 1/C23H24FN3O2/c24-19-9-6-10-20-21(19)22(28)25-23(29)27(20)14-5-4-13-26-15-11-18(12-16-26)17-7-2-1-3-8-17/h1-3,6-11H,4-5,12-16H2,(H,25,28,29)/p+1/fC23H25FN3O2/h25-26H/q+1

InChI_3D 1S/C23H24FN3O2/c24-19-9-6-10-20-21(19)22(28)25-23(29)27(20)14-5-4-13-26-15-11-18(12-16-26)17-7-2-1-3-8-17/h1-3,6-11H,4-5,12-16H2,(H,25,28,29)/p+1

AuxInfo 1/1/N:1,2,3,21,20,4,5,6,8,7,13,18,23,22,17,19,9,14,12,11,10,15,16,29,24,26,25,27,28/E:(2,3)(7,8)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;s7d10;d8s10;;s9d13;s10;;s13;s14;s18;;s20;s20;s21;s15s16;s11s16s22;s17s19s23;d15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;/rC:5.81,11.1108,0;6.1555,10.1724,0;4.8256,11.2866,0;0,1.0056,0;5.5099,9.4019,0;4.18,10.5161,0;.8679,1.5135,0;;4.5189,9.5698,0;1.7371,0,0;1.7358,1.0056,0;.8679,-.4977,0;4.2222,7.8648,0;3.8767,8.8033,0;2.6038,-.4989,0;3.4735,1.0079,0;3.5766,7.0943,0;2.8922,8.9791,0;2.2467,8.2086,0;2.5958,3.5123,0;2.5931,4.5123,0;2.5985,2.5123,0;2.5903,5.5123,0;3.4748,.0023,0;2.6012,1.5123,0;2.5856,7.2623,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8676,-1.4977,0;6.1311,11.4941,0;6.6481,10.0866,0;4.6549,11.7566,0;-.4337,1.2543,0;5.6827,8.9327,0;3.6878,10.604,0;.8679,2.0135,0;-.4326,-.2506,0;4.7147,7.7791,0;4.0103,6.8455,0;3.4078,6.6237,0;2.4593,9.2292,0;3.0638,9.4487,0;1.8129,7.9599,0;1.9258,8.592,0;3.0958,3.5137,0;2.0958,3.5109,0;2.0931,4.5109,0;3.0931,4.5136,0;3.0985,2.5137,0;2.0985,2.5109,0;2.0903,5.5109,0;3.0903,5.5136,0;3.9078,-.2477,0;2.0931,7.1761,0;

Duplicates DB07787_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07787_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07787_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07787_p7.sdf

Formula	C₂₃H₂₅FN₃O₂
MW	394.47
InChIKey	PNPFDRCIGCUCMN-RXFVYHODNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	3.5505
PSA	59.3
MR	118.969
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.63369
PM7_Total_Energy_ev	-4771.2938
PM7_Electronic_Energy_ev	-39821.0796
PM7_Dipole_Debye	14.05623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.935
PM7_LUMO_Energy_ev	-3.711
PM7_COSMO_Area_square_ang	399.6
PM7_COSMO_Volue_cubic_ang	476.88
PM7_Electron_Affinity_ev	3.711
PM7_Ionization_Energy_ev	11.935
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-7.823
PM7_Electronigativity_ev	7.823
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	7.44155265077821
OPENEYE_Name	5-fluoro-1-[4-[(1~{R})-4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]butyl]quinazoline-2,4-dione
SMILES	c1ccc(cc1)C2=CC[NH+](CC2)CCCCn3c4cccc(c4c(=O)[nH]c3=O)F
Canonical_SMILES	O=c1[nH]c(=O)c2c(n1CCCC[N@@H+]1CCC(=CC1)c1ccccc1)cccc2F
InChI	1/C23H24FN3O2/c24-19-9-6-10-20-21(19)22(28)25-23(29)27(20)14-5-4-13-26-15-11-18(12-16-26)17-7-2-1-3-8-17/h1-3,6-11H,4-5,12-16H2,(H,25,28,29)/p+1/fC23H25FN3O2/h25-26H/q+1
InChI_3D	1S/C23H24FN3O2/c24-19-9-6-10-20-21(19)22(28)25-23(29)27(20)14-5-4-13-26-15-11-18(12-16-26)17-7-2-1-3-8-17/h1-3,6-11H,4-5,12-16H2,(H,25,28,29)/p+1
AuxInfo	1/1/N:1,2,3,21,20,4,5,6,8,7,13,18,23,22,17,19,9,14,12,11,10,15,16,29,24,26,25,27,28/E:(2,3)(7,8)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;s7d10;d8s10;;s9d13;s10;;s13;s14;s18;;s20;s20;s21;s15s16;s11s16s22;s17s19s23;d15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;/rC:5.81,11.1108,0;6.1555,10.1724,0;4.8256,11.2866,0;0,1.0056,0;5.5099,9.4019,0;4.18,10.5161,0;.8679,1.5135,0;;4.5189,9.5698,0;1.7371,0,0;1.7358,1.0056,0;.8679,-.4977,0;4.2222,7.8648,0;3.8767,8.8033,0;2.6038,-.4989,0;3.4735,1.0079,0;3.5766,7.0943,0;2.8922,8.9791,0;2.2467,8.2086,0;2.5958,3.5123,0;2.5931,4.5123,0;2.5985,2.5123,0;2.5903,5.5123,0;3.4748,.0023,0;2.6012,1.5123,0;2.5856,7.2623,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8676,-1.4977,0;6.1311,11.4941,0;6.6481,10.0866,0;4.6549,11.7566,0;-.4337,1.2543,0;5.6827,8.9327,0;3.6878,10.604,0;.8679,2.0135,0;-.4326,-.2506,0;4.7147,7.7791,0;4.0103,6.8455,0;3.4078,6.6237,0;2.4593,9.2292,0;3.0638,9.4487,0;1.8129,7.9599,0;1.9258,8.592,0;3.0958,3.5137,0;2.0958,3.5109,0;2.0931,4.5109,0;3.0931,4.5136,0;3.0985,2.5137,0;2.0985,2.5109,0;2.0903,5.5109,0;3.0903,5.5136,0;3.9078,-.2477,0;2.0931,7.1761,0;
Duplicates	DB07787_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07787_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07787_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07787_p7.sdf