CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03072_p7 (3348)

Formula C₂₃H₂₅FN₃O

MW 378.47

InChIKey LOFDUAJQRUYHBR-HWXBOGEYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 4.2446

PSA 50.19

MR 116.367

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.18194

PM7_Total_Energy_ev -4475.9283

PM7_Electronic_Energy_ev -38156.55166

PM7_Dipole_Debye 9.69596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.902

PM7_LUMO_Energy_ev -3.554

PM7_COSMO_Area_square_ang 374.67

PM7_COSMO_Volue_cubic_ang 467.58

PM7_Electron_Affinity_ev 3.554

PM7_Ionization_Energy_ev 11.902

PM7_Energy_Gap_ev 8.348

PM7_Global_Hardness_ev 4.174

PM7_Global_Softness_ev 0.23957834211787254

PM7_Chemical_Potential_ev -7.728

PM7_Electronigativity_ev 7.728

PM7_Back_Donation_Energy_ev -1.0435

PM7_Electrophilicity_ev 7.154046957355055

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

SMILES c1cc2c(c(c1)C)nc([nH]c2=O)CCC[NH+]3CC=C(CC3)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C1=CC[N@@H+](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)/p+1/fC23H25FN3O/h26-27H/q+1

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)/p+1

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:53cCCCCCCCCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:;.8679,-.4977,0;11.192,3.6234,0;10.8879,1.9153,0;0,1.0056,0;12.1817,3.4472,0;11.8776,1.7391,0;10.5502,2.8565,0;1.7371,0,0;.8679,1.5135,0;1.7358,1.0056,0;12.5295,2.5041,0;8.9238,2.2649,0;9.5657,3.0318,0;2.6038,-.4989,0;3.4735,1.0079,0;7.9342,2.4411,0;9.2279,3.9731,0;8.2383,4.1493,0;.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;7.5864,3.3842,0;2.6037,-1.4989,0;13.514,2.3289,0;-.4326,-.2506,0;.8677,-.9977,0;11.0211,4.0933,0;10.5653,1.5332,0;-.4337,1.2543,0;12.5026,3.8306,0;12.0464,1.2684,0;9.0947,1.7951,0;7.9343,1.9411,0;7.442,2.3532,0;9.2292,4.4731,0;9.7206,4.0581,0;7.8067,4.4017,0;8.411,4.6185,0;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;7.2664,3.7684,0;

Duplicates DB03072_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03072_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03072_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03072_p7.sdf

Formula	C₂₃H₂₅FN₃O
MW	378.47
InChIKey	LOFDUAJQRUYHBR-HWXBOGEYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	4.2446
PSA	50.19
MR	116.367
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.18194
PM7_Total_Energy_ev	-4475.9283
PM7_Electronic_Energy_ev	-38156.55166
PM7_Dipole_Debye	9.69596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.902
PM7_LUMO_Energy_ev	-3.554
PM7_COSMO_Area_square_ang	374.67
PM7_COSMO_Volue_cubic_ang	467.58
PM7_Electron_Affinity_ev	3.554
PM7_Ionization_Energy_ev	11.902
PM7_Energy_Gap_ev	8.348
PM7_Global_Hardness_ev	4.174
PM7_Global_Softness_ev	0.23957834211787254
PM7_Chemical_Potential_ev	-7.728
PM7_Electronigativity_ev	7.728
PM7_Back_Donation_Energy_ev	-1.0435
PM7_Electrophilicity_ev	7.154046957355055
OPENEYE_Name	2-[3-[(1~{R})-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]propyl]-8-methyl-3~{H}-quinazolin-4-one
SMILES	c1cc2c(c(c1)C)nc([nH]c2=O)CCC[NH+]3CC=C(CC3)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C1=CC[N@@H+](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)/p+1/fC23H25FN3O/h26-27H/q+1
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)/p+1
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:53cCCCCCCCCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:;.8679,-.4977,0;11.192,3.6234,0;10.8879,1.9153,0;0,1.0056,0;12.1817,3.4472,0;11.8776,1.7391,0;10.5502,2.8565,0;1.7371,0,0;.8679,1.5135,0;1.7358,1.0056,0;12.5295,2.5041,0;8.9238,2.2649,0;9.5657,3.0318,0;2.6038,-.4989,0;3.4735,1.0079,0;7.9342,2.4411,0;9.2279,3.9731,0;8.2383,4.1493,0;.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;7.5864,3.3842,0;2.6037,-1.4989,0;13.514,2.3289,0;-.4326,-.2506,0;.8677,-.9977,0;11.0211,4.0933,0;10.5653,1.5332,0;-.4337,1.2543,0;12.5026,3.8306,0;12.0464,1.2684,0;9.0947,1.7951,0;7.9343,1.9411,0;7.442,2.3532,0;9.2292,4.4731,0;9.7206,4.0581,0;7.8067,4.4017,0;8.411,4.6185,0;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;7.2664,3.7684,0;
Duplicates	DB03072_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03072_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03072_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03072_p7.sdf