CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03072_p0 (3347)

Formula C₂₃H₂₄FN₃O

MW 377.46

InChIKey LOFDUAJQRUYHBR-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 4.0304

PSA 48.99

MR 115.405

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.24228

PM7_Total_Energy_ev -4468.37671

PM7_Electronic_Energy_ev -35857.69379

PM7_Dipole_Debye 2.82823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.8

PM7_LUMO_Energy_ev -0.574

PM7_COSMO_Area_square_ang 397.85

PM7_COSMO_Volue_cubic_ang 464.51

PM7_Electron_Affinity_ev 0.574

PM7_Ionization_Energy_ev 8.8

PM7_Energy_Gap_ev 8.226

PM7_Global_Hardness_ev 4.113

PM7_Global_Softness_ev 0.24313153415998054

PM7_Chemical_Potential_ev -4.687

PM7_Electronigativity_ev 4.687

PM7_Back_Donation_Energy_ev -1.02825

PM7_Electrophilicity_ev 2.670553002674447

OPENEYE_Name 2-[3-[(1~{R})-4-(4-fluorophenyl)-3,6-dihydro-2~{H}-pyridin-1-yl]propyl]-8-methyl-3~{H}-quinazolin-4-one

SMILES c1cc2c(c(c1)C)nc([nH]c2=O)CCCN3CC=C(CC3)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C1=CCN(CC1)CCCc1nc2c(C)cccc2c(=O)[nH]1

InChI 1/C23H24FN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)/f/h26H

InChI_3D 1S/C23H24FN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)

AuxInfo 1/1/N:20,1,22,5,2,21,3,4,6,7,13,18,23,17,19,10,8,14,12,9,16,11,15,28,24,25,26,27/E:(7,8)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2;d5;d9s10;s6d7;;s8d13;s9;;s13;s14;s18;s10;s16;s21;s22;s11d16;s15s16;s17s19s23;d15;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:;.8679,-.4977,0;9.5404,5.515,0;10.4083,4.0127,0;0,1.0056,0;10.4107,6.0179,0;11.2787,4.5156,0;9.5436,4.515,0;1.7371,0,0;.8679,1.5135,0;1.7358,1.0056,0;11.2843,5.5207,0;8.6809,3.0147,0;8.6777,4.0147,0;2.6038,-.4989,0;3.4735,1.0079,0;7.8106,2.5118,0;7.813,4.517,0;6.9426,4.0141,0;.8679,2.5135,0;4.3394,1.5082,0;5.2052,2.0084,0;6.0711,2.5087,0;2.6012,1.5123,0;3.4748,.0023,0;6.937,3.009,0;2.6037,-1.4989,0;12.1502,6.021,0;-.4326,-.2506,0;.8677,-.9977,0;9.1069,5.7643,0;10.4078,3.5127,0;-.4337,1.2543,0;10.4091,6.5179,0;11.7111,4.2645,0;9.1144,2.7655,0;8.1328,2.1295,0;7.4908,2.1274,0;7.4918,4.9002,0;8.135,4.8995,0;6.4499,3.9291,0;6.7724,4.4842,0;1.3679,2.5135,0;.3679,2.5135,0;.8679,3.0135,0;4.0892,1.9411,0;4.5895,1.0752,0;4.9551,2.4414,0;5.4554,1.5755,0;5.821,2.9416,0;6.3212,2.0758,0;3.9078,-.2477,0;

Duplicates DB03072_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03072_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03072_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03072_p0.sdf

Formula	C₂₃H₂₄FN₃O
MW	377.46
InChIKey	LOFDUAJQRUYHBR-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	4.0304
PSA	48.99
MR	115.405
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.24228
PM7_Total_Energy_ev	-4468.37671
PM7_Electronic_Energy_ev	-35857.69379
PM7_Dipole_Debye	2.82823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.8
PM7_LUMO_Energy_ev	-0.574
PM7_COSMO_Area_square_ang	397.85
PM7_COSMO_Volue_cubic_ang	464.51
PM7_Electron_Affinity_ev	0.574
PM7_Ionization_Energy_ev	8.8
PM7_Energy_Gap_ev	8.226
PM7_Global_Hardness_ev	4.113
PM7_Global_Softness_ev	0.24313153415998054
PM7_Chemical_Potential_ev	-4.687
PM7_Electronigativity_ev	4.687
PM7_Back_Donation_Energy_ev	-1.02825
PM7_Electrophilicity_ev	2.670553002674447
OPENEYE_Name	2-[3-[(1~{R})-4-(4-fluorophenyl)-3,6-dihydro-2~{H}-pyridin-1-yl]propyl]-8-methyl-3~{H}-quinazolin-4-one
SMILES	c1cc2c(c(c1)C)nc([nH]c2=O)CCCN3CC=C(CC3)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C1=CCN(CC1)CCCc1nc2c(C)cccc2c(=O)[nH]1
InChI	1/C23H24FN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)/f/h26H
InChI_3D	1S/C23H24FN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)
AuxInfo	1/1/N:20,1,22,5,2,21,3,4,6,7,13,18,23,17,19,10,8,14,12,9,16,11,15,28,24,25,26,27/E:(7,8)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2;d5;d9s10;s6d7;;s8d13;s9;;s13;s14;s18;s10;s16;s21;s22;s11d16;s15s16;s17s19s23;d15;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:;.8679,-.4977,0;9.5404,5.515,0;10.4083,4.0127,0;0,1.0056,0;10.4107,6.0179,0;11.2787,4.5156,0;9.5436,4.515,0;1.7371,0,0;.8679,1.5135,0;1.7358,1.0056,0;11.2843,5.5207,0;8.6809,3.0147,0;8.6777,4.0147,0;2.6038,-.4989,0;3.4735,1.0079,0;7.8106,2.5118,0;7.813,4.517,0;6.9426,4.0141,0;.8679,2.5135,0;4.3394,1.5082,0;5.2052,2.0084,0;6.0711,2.5087,0;2.6012,1.5123,0;3.4748,.0023,0;6.937,3.009,0;2.6037,-1.4989,0;12.1502,6.021,0;-.4326,-.2506,0;.8677,-.9977,0;9.1069,5.7643,0;10.4078,3.5127,0;-.4337,1.2543,0;10.4091,6.5179,0;11.7111,4.2645,0;9.1144,2.7655,0;8.1328,2.1295,0;7.4908,2.1274,0;7.4918,4.9002,0;8.135,4.8995,0;6.4499,3.9291,0;6.7724,4.4842,0;1.3679,2.5135,0;.3679,2.5135,0;.8679,3.0135,0;4.0892,1.9411,0;4.5895,1.0752,0;4.9551,2.4414,0;5.4554,1.5755,0;5.821,2.9416,0;6.3212,2.0758,0;3.9078,-.2477,0;
Duplicates	DB03072_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03072_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03072_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03072_p0.sdf