CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00450_p0 (462)

Formula C₂₂H₂₂FN₃O₂

MW 379.43

InChIKey RMEDXOLNCUSCGS-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 3

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 3.43

logP 3.6163

PSA 58.1

MR 112.158

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.1131

PM7_Total_Energy_ev -4613.28495

PM7_Electronic_Energy_ev -36550.53958

PM7_Dipole_Debye 3.99481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.524

PM7_LUMO_Energy_ev -0.598

PM7_COSMO_Area_square_ang 387.32

PM7_COSMO_Volue_cubic_ang 452.67

PM7_Electron_Affinity_ev 0.598

PM7_Ionization_Energy_ev 8.524

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev -4.561

PM7_Electronigativity_ev 4.561

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 2.624617840020187

OPENEYE_Name 3-[(1~{S})-1-[4-(4-fluorophenyl)-4-oxo-butyl]-3,6-dihydro-2~{H}-pyridin-4-yl]-1~{H}-benzimidazol-2-one

SMILES c1ccc2c(c1)[nH]c(=O)n2C3=CCN(CC3)CCCC(=O)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C(=O)CCCN1CCC(=CC1)n1c(=O)[nH]c2c1cccc2

InChI 1/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)/f/h24H

InChI_3D 1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)

AuxInfo 1/1/N:1,2,21,5,6,20,3,4,7,8,13,18,22,17,19,9,12,14,10,11,16,15,28,23,25,24,27,26/E:(7,8)(9,10)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;d13;;s9;s13;s14;s18;s16;s20;s21;s10s15;s11s14s15;s17s19s22;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;/rC:;0,-1.0058,0;4.5024,-9.6791,0;3.2131,-8.5181,0;.868,.5079,0;.868,-1.5037,0;3.8297,-10.4261,0;2.5404,-9.2651,0;4.1906,-8.7289,0;1.736,0,0;1.736,-1.0071,0;2.8454,-10.2229,0;3.9815,-2.4746,0;3.0028,-2.2695,0;3.2858,-.5036,0;4.8598,-7.9858,0;4.2921,-3.4306,0;2.3314,-3.0107,0;2.642,-3.9667,0;4.5508,-7.0347,0;4.2419,-6.0836,0;3.9329,-5.1326,0;2.6938,.311,0;2.6938,-1.3184,0;3.6239,-4.1815,0;4.2858,-.5035,0;5.8379,-8.1938,0;2.1762,-10.966,0;-.4337,.2487,0;-.4327,-1.2564,0;4.9916,-9.7824,0;3.0593,-8.0423,0;.868,1.0079,0;.8677,-2.0037,0;3.9856,-10.9012,0;2.0517,-9.1597,0;4.3156,-2.1026,0;4.7331,-3.195,0;4.6015,-3.8234,0;1.8897,-3.245,0;2.0244,-2.616,0;2.6226,-4.4663,0;2.1467,-4.0353,0;4.0753,-7.1892,0;5.0264,-6.8802,0;3.7663,-6.2381,0;4.7174,-5.9292,0;3.4574,-5.2871,0;4.4084,-4.9781,0;2.8483,.7865,0;

Duplicates DB00450_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00450_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00450_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00450_p0.sdf

Formula	C₂₂H₂₂FN₃O₂
MW	379.43
InChIKey	RMEDXOLNCUSCGS-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	3
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	3.43
logP	3.6163
PSA	58.1
MR	112.158
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.1131
PM7_Total_Energy_ev	-4613.28495
PM7_Electronic_Energy_ev	-36550.53958
PM7_Dipole_Debye	3.99481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.524
PM7_LUMO_Energy_ev	-0.598
PM7_COSMO_Area_square_ang	387.32
PM7_COSMO_Volue_cubic_ang	452.67
PM7_Electron_Affinity_ev	0.598
PM7_Ionization_Energy_ev	8.524
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	-4.561
PM7_Electronigativity_ev	4.561
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	2.624617840020187
OPENEYE_Name	3-[(1~{S})-1-[4-(4-fluorophenyl)-4-oxo-butyl]-3,6-dihydro-2~{H}-pyridin-4-yl]-1~{H}-benzimidazol-2-one
SMILES	c1ccc2c(c1)[nH]c(=O)n2C3=CCN(CC3)CCCC(=O)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)CCCN1CCC(=CC1)n1c(=O)[nH]c2c1cccc2
InChI	1/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)/f/h24H
InChI_3D	1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)
AuxInfo	1/1/N:1,2,21,5,6,20,3,4,7,8,13,18,22,17,19,9,12,14,10,11,16,15,28,23,25,24,27,26/E:(7,8)(9,10)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;d13;;s9;s13;s14;s18;s16;s20;s21;s10s15;s11s14s15;s17s19s22;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;/rC:;0,-1.0058,0;4.5024,-9.6791,0;3.2131,-8.5181,0;.868,.5079,0;.868,-1.5037,0;3.8297,-10.4261,0;2.5404,-9.2651,0;4.1906,-8.7289,0;1.736,0,0;1.736,-1.0071,0;2.8454,-10.2229,0;3.9815,-2.4746,0;3.0028,-2.2695,0;3.2858,-.5036,0;4.8598,-7.9858,0;4.2921,-3.4306,0;2.3314,-3.0107,0;2.642,-3.9667,0;4.5508,-7.0347,0;4.2419,-6.0836,0;3.9329,-5.1326,0;2.6938,.311,0;2.6938,-1.3184,0;3.6239,-4.1815,0;4.2858,-.5035,0;5.8379,-8.1938,0;2.1762,-10.966,0;-.4337,.2487,0;-.4327,-1.2564,0;4.9916,-9.7824,0;3.0593,-8.0423,0;.868,1.0079,0;.8677,-2.0037,0;3.9856,-10.9012,0;2.0517,-9.1597,0;4.3156,-2.1026,0;4.7331,-3.195,0;4.6015,-3.8234,0;1.8897,-3.245,0;2.0244,-2.616,0;2.6226,-4.4663,0;2.1467,-4.0353,0;4.0753,-7.1892,0;5.0264,-6.8802,0;3.7663,-6.2381,0;4.7174,-5.9292,0;3.4574,-5.2871,0;4.4084,-4.9781,0;2.8483,.7865,0;
Duplicates	DB00450_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00450_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00450_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00450_p0.sdf