CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07787_p0 (7265)

Formula C₂₃H₂₄FN₃O₂

MW 393.46

InChIKey PNPFDRCIGCUCMN-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 3.3363

PSA 58.1

MR 118.007

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.65441

PM7_Total_Energy_ev -4763.91407

PM7_Electronic_Energy_ev -39515.24504

PM7_Dipole_Debye 4.84962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -1.05

PM7_COSMO_Area_square_ang 395.74

PM7_COSMO_Volue_cubic_ang 477.65

PM7_Electron_Affinity_ev 1.05

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 7.718

PM7_Global_Hardness_ev 3.859

PM7_Global_Softness_ev 0.2591344908007256

PM7_Chemical_Potential_ev -4.909

PM7_Electronigativity_ev 4.909

PM7_Back_Donation_Energy_ev -0.96475

PM7_Electrophilicity_ev 3.1223478880539

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

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

Canonical_SMILES O=c1[nH]c(=O)c2c(n1CCCCN1CCC(=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)/f/h25H

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)

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:53cCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.574,11.5331,0;3.4428,11.0379,0;1.7078,11.0332,0;0,1.0056,0;3.4456,10.0327,0;1.7106,10.028,0;.8679,1.5135,0;;2.5795,9.5227,0;1.7371,0,0;1.7358,1.0056,0;.8679,-.4977,0;3.451,8.0275,0;2.5822,8.5227,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4537,7.0223,0;1.716,8.0228,0;1.7187,7.0176,0;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;2.5876,6.5123,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8676,-1.4977,0;2.5726,12.0331,0;3.8748,11.2897,0;1.2745,11.2827,0;-.4337,1.2543,0;3.88,9.7852,0;1.2775,9.7781,0;.8679,2.0135,0;-.4326,-.2506,0;3.883,8.2793,0;3.9457,7.1115,0;3.6279,6.5536,0;1.2238,7.9351,0;1.5446,8.4925,0;1.5472,6.548,0;1.2263,7.1041,0;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;

Duplicates DB07787_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07787_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07787_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07787_p0.sdf

Formula	C₂₃H₂₄FN₃O₂
MW	393.46
InChIKey	PNPFDRCIGCUCMN-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	3.3363
PSA	58.1
MR	118.007
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.65441
PM7_Total_Energy_ev	-4763.91407
PM7_Electronic_Energy_ev	-39515.24504
PM7_Dipole_Debye	4.84962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-1.05
PM7_COSMO_Area_square_ang	395.74
PM7_COSMO_Volue_cubic_ang	477.65
PM7_Electron_Affinity_ev	1.05
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	7.718
PM7_Global_Hardness_ev	3.859
PM7_Global_Softness_ev	0.2591344908007256
PM7_Chemical_Potential_ev	-4.909
PM7_Electronigativity_ev	4.909
PM7_Back_Donation_Energy_ev	-0.96475
PM7_Electrophilicity_ev	3.1223478880539
OPENEYE_Name	5-fluoro-1-[4-[(1~{R})-4-phenyl-3,6-dihydro-2~{H}-pyridin-1-yl]butyl]quinazoline-2,4-dione
SMILES	c1ccc(cc1)C2=CCN(CC2)CCCCn3c4cccc(c4c(=O)[nH]c3=O)F
Canonical_SMILES	O=c1[nH]c(=O)c2c(n1CCCCN1CCC(=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)/f/h25H
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)
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:53cCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.574,11.5331,0;3.4428,11.0379,0;1.7078,11.0332,0;0,1.0056,0;3.4456,10.0327,0;1.7106,10.028,0;.8679,1.5135,0;;2.5795,9.5227,0;1.7371,0,0;1.7358,1.0056,0;.8679,-.4977,0;3.451,8.0275,0;2.5822,8.5227,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4537,7.0223,0;1.716,8.0228,0;1.7187,7.0176,0;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;2.5876,6.5123,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8676,-1.4977,0;2.5726,12.0331,0;3.8748,11.2897,0;1.2745,11.2827,0;-.4337,1.2543,0;3.88,9.7852,0;1.2775,9.7781,0;.8679,2.0135,0;-.4326,-.2506,0;3.883,8.2793,0;3.9457,7.1115,0;3.6279,6.5536,0;1.2238,7.9351,0;1.5446,8.4925,0;1.5472,6.548,0;1.2263,7.1041,0;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;
Duplicates	DB07787_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07787_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07787_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07787_p0.sdf