CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17163 (13383)

Formula C₂₄H₂₀F₂N₆O₃

MW 478.46

InChIKey VBTUJTGLLREMNW-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 1.7716

PSA 104.19

MR 131.252

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.64955

PM7_Total_Energy_ev -6151.96792

PM7_Electronic_Energy_ev -54175.13285

PM7_Dipole_Debye 3.92593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev -1.192

PM7_COSMO_Area_square_ang 416.06

PM7_COSMO_Volue_cubic_ang 530.45

PM7_Electron_Affinity_ev 1.192

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 8.018

PM7_Global_Hardness_ev 4.009

PM7_Global_Softness_ev 0.24943876278373658

PM7_Chemical_Potential_ev -5.201

PM7_Electronigativity_ev 5.201

PM7_Back_Donation_Energy_ev -1.00225

PM7_Electrophilicity_ev 3.3737092791219756

OPENEYE_Name 5-fluoro-1-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione

SMILES c1cc2c(c(c1)F)c(=O)[nH]c(=O)n2Cc3ccc(c(c3)C(=O)N4CCN(CC4)c5ncccn5)F

Canonical_SMILES Fc1ccc(cc1C(=O)N1CCN(CC1)c1ncccn1)Cn1c(=O)[nH]c(=O)c2c1cccc2F

InChI 1/C24H20F2N6O3/c25-17-6-5-15(14-32-19-4-1-3-18(26)20(19)21(33)29-24(32)35)13-16(17)22(34)30-9-11-31(12-10-30)23-27-7-2-8-28-23/h1-8,13H,9-12,14H2,(H,29,33,35)/f/h29H

InChI_3D 1S/C24H20F2N6O3/c25-17-6-5-15(14-32-19-4-1-3-18(26)20(19)21(33)29-24(32)35)13-16(17)22(34)30-9-11-31(12-10-30)23-27-7-2-8-28-23/h1-8,13H,9-12,14H2,(H,29,33,35)

AuxInfo 1/1/N:1,6,4,3,2,5,8,9,22,23,20,21,7,24,12,11,15,14,13,10,17,19,16,18,35,34,25,26,27,30,29,28,31,33,32/E:(7,8)(9,10)(11,12)(27,28)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;d6;s6;;s7;s2d7;s3d10;d4s10;s5d11;;s10;;s11;;;s20;s21;s12;s8d16;d9s16;s17s18;s13s18s24;s16s20s21;s19s22s23;d17;d18;d19;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:0,1.0056,0;1.7269,4.0074,0;.8679,1.5135,0;;1.7242,5.0126,0;10.1791,2.8756,0;3.4619,4.0121,0;10.1822,3.8806,0;9.3101,2.3807,0;1.7371,0,0;3.4592,5.0173,0;2.5958,3.5123,0;1.7358,1.0056,0;.8679,-.4977,0;2.5903,5.5227,0;8.4474,3.8861,0;2.6038,-.4989,0;3.4735,1.0079,0;4.9749,5.892,0;7.5845,5.3863,0;6.7167,3.8841,0;6.7142,5.889,0;5.8464,4.3868,0;2.5985,2.5123,0;9.3164,4.3909,0;8.4443,2.881,0;3.4748,.0023,0;2.6012,1.5123,0;7.5815,4.3863,0;5.8408,5.3918,0;2.6037,-1.4989,0;4.3394,1.5082,0;4.9752,6.892,0;.8676,-1.4977,0;2.5876,6.5227,0;-.4337,1.2543,0;1.295,3.7556,0;.8679,2.0135,0;-.4326,-.2506,0;1.2898,5.2602,0;10.6109,2.6236,0;3.8952,3.7627,0;10.6167,4.128,0;9.3085,1.8807,0;8.0767,5.2984,0;7.756,5.8559,0;6.3956,3.5008,0;7.0387,3.5016,0;7.0364,6.2713,0;6.3943,6.2734,0;5.3537,4.4719,0;5.6762,3.9167,0;3.0985,2.5137,0;2.0985,2.5109,0;3.9078,-.2477,0;

Duplicates DB17163

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17163.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17163.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17163.sdf

Formula	C₂₄H₂₀F₂N₆O₃
MW	478.46
InChIKey	VBTUJTGLLREMNW-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	1.7716
PSA	104.19
MR	131.252
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.64955
PM7_Total_Energy_ev	-6151.96792
PM7_Electronic_Energy_ev	-54175.13285
PM7_Dipole_Debye	3.92593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	-1.192
PM7_COSMO_Area_square_ang	416.06
PM7_COSMO_Volue_cubic_ang	530.45
PM7_Electron_Affinity_ev	1.192
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	8.018
PM7_Global_Hardness_ev	4.009
PM7_Global_Softness_ev	0.24943876278373658
PM7_Chemical_Potential_ev	-5.201
PM7_Electronigativity_ev	5.201
PM7_Back_Donation_Energy_ev	-1.00225
PM7_Electrophilicity_ev	3.3737092791219756
OPENEYE_Name	5-fluoro-1-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione
SMILES	c1cc2c(c(c1)F)c(=O)[nH]c(=O)n2Cc3ccc(c(c3)C(=O)N4CCN(CC4)c5ncccn5)F
Canonical_SMILES	Fc1ccc(cc1C(=O)N1CCN(CC1)c1ncccn1)Cn1c(=O)[nH]c(=O)c2c1cccc2F
InChI	1/C24H20F2N6O3/c25-17-6-5-15(14-32-19-4-1-3-18(26)20(19)21(33)29-24(32)35)13-16(17)22(34)30-9-11-31(12-10-30)23-27-7-2-8-28-23/h1-8,13H,9-12,14H2,(H,29,33,35)/f/h29H
InChI_3D	1S/C24H20F2N6O3/c25-17-6-5-15(14-32-19-4-1-3-18(26)20(19)21(33)29-24(32)35)13-16(17)22(34)30-9-11-31(12-10-30)23-27-7-2-8-28-23/h1-8,13H,9-12,14H2,(H,29,33,35)
AuxInfo	1/1/N:1,6,4,3,2,5,8,9,22,23,20,21,7,24,12,11,15,14,13,10,17,19,16,18,35,34,25,26,27,30,29,28,31,33,32/E:(7,8)(9,10)(11,12)(27,28)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;d6;s6;;s7;s2d7;s3d10;d4s10;s5d11;;s10;;s11;;;s20;s21;s12;s8d16;d9s16;s17s18;s13s18s24;s16s20s21;s19s22s23;d17;d18;d19;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:0,1.0056,0;1.7269,4.0074,0;.8679,1.5135,0;;1.7242,5.0126,0;10.1791,2.8756,0;3.4619,4.0121,0;10.1822,3.8806,0;9.3101,2.3807,0;1.7371,0,0;3.4592,5.0173,0;2.5958,3.5123,0;1.7358,1.0056,0;.8679,-.4977,0;2.5903,5.5227,0;8.4474,3.8861,0;2.6038,-.4989,0;3.4735,1.0079,0;4.9749,5.892,0;7.5845,5.3863,0;6.7167,3.8841,0;6.7142,5.889,0;5.8464,4.3868,0;2.5985,2.5123,0;9.3164,4.3909,0;8.4443,2.881,0;3.4748,.0023,0;2.6012,1.5123,0;7.5815,4.3863,0;5.8408,5.3918,0;2.6037,-1.4989,0;4.3394,1.5082,0;4.9752,6.892,0;.8676,-1.4977,0;2.5876,6.5227,0;-.4337,1.2543,0;1.295,3.7556,0;.8679,2.0135,0;-.4326,-.2506,0;1.2898,5.2602,0;10.6109,2.6236,0;3.8952,3.7627,0;10.6167,4.128,0;9.3085,1.8807,0;8.0767,5.2984,0;7.756,5.8559,0;6.3956,3.5008,0;7.0387,3.5016,0;7.0364,6.2713,0;6.3943,6.2734,0;5.3537,4.4719,0;5.6762,3.9167,0;3.0985,2.5137,0;2.0985,2.5109,0;3.9078,-.2477,0;
Duplicates	DB17163
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17163.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17163.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17163.sdf