CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00450_p7 (463)

Formula C₂₂H₂₃FN₃O₂

MW 380.44

InChIKey RMEDXOLNCUSCGS-CEBIJZNDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 3.8305

PSA 59.3

MR 113.121

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.95938

PM7_Total_Energy_ev -4620.88558

PM7_Electronic_Energy_ev -36784.84285

PM7_Dipole_Debye 8.4044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.275

PM7_LUMO_Energy_ev -3.643

PM7_COSMO_Area_square_ang 389.06

PM7_COSMO_Volue_cubic_ang 449.73

PM7_Electron_Affinity_ev 3.643

PM7_Ionization_Energy_ev 11.275

PM7_Energy_Gap_ev 7.632

PM7_Global_Hardness_ev 3.816

PM7_Global_Softness_ev 0.2620545073375262

PM7_Chemical_Potential_ev -7.459

PM7_Electronigativity_ev 7.459

PM7_Back_Donation_Energy_ev -0.954

PM7_Electrophilicity_ev 7.2899215146750524

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

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

Canonical_SMILES Fc1ccc(cc1)C(=O)CCC[N@H+]1CCC(=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)/p+1/fC22H23FN3O2/h24-25H/q+1

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)/p+1

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:51cCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;0,-1.0058,0;8.4746,-8.2162,0;6.7406,-8.159,0;.868,.5079,0;.868,-1.5037,0;8.4415,-9.2208,0;6.7074,-9.1636,0;7.624,-7.6903,0;1.736,0,0;1.736,-1.0071,0;7.5577,-9.6997,0;3.9815,-2.4746,0;3.0028,-2.2695,0;3.2858,-.5036,0;7.657,-6.6909,0;4.2921,-3.4306,0;2.3314,-3.0107,0;2.642,-3.9667,0;6.8079,-6.1626,0;5.9589,-5.6343,0;5.1098,-5.106,0;2.6938,.311,0;2.6938,-1.3184,0;3.6239,-4.1815,0;4.2858,-.5035,0;8.539,-6.2197,0;7.5247,-10.6991,0;-.4337,.2487,0;-.4327,-1.2564,0;8.9153,-7.98,0;6.3164,-7.8942,0;.868,1.0079,0;.8677,-2.0037,0;8.8668,-9.4837,0;6.2657,-9.3979,0;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;6.5438,-6.5871,0;7.0721,-5.7381,0;5.6947,-6.0588,0;6.223,-5.2098,0;4.8456,-5.5305,0;5.3739,-4.6815,0;2.8483,.7865,0;3.4357,-4.6447,0;

Duplicates DB00450_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00450_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00450_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00450_p7.sdf

Formula	C₂₂H₂₃FN₃O₂
MW	380.44
InChIKey	RMEDXOLNCUSCGS-CEBIJZNDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	3.8305
PSA	59.3
MR	113.121
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.95938
PM7_Total_Energy_ev	-4620.88558
PM7_Electronic_Energy_ev	-36784.84285
PM7_Dipole_Debye	8.4044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.275
PM7_LUMO_Energy_ev	-3.643
PM7_COSMO_Area_square_ang	389.06
PM7_COSMO_Volue_cubic_ang	449.73
PM7_Electron_Affinity_ev	3.643
PM7_Ionization_Energy_ev	11.275
PM7_Energy_Gap_ev	7.632
PM7_Global_Hardness_ev	3.816
PM7_Global_Softness_ev	0.2620545073375262
PM7_Chemical_Potential_ev	-7.459
PM7_Electronigativity_ev	7.459
PM7_Back_Donation_Energy_ev	-0.954
PM7_Electrophilicity_ev	7.2899215146750524
OPENEYE_Name	3-[(1~{S})-1-[4-(4-fluorophenyl)-4-oxo-butyl]-1,2,3,6-tetrahydropyridin-1-ium-4-yl]-1~{H}-benzimidazol-2-one
SMILES	c1ccc2c(c1)[nH]c(=O)n2C3=CC[NH+](CC3)CCCC(=O)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)CCC[N@H+]1CCC(=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)/p+1/fC22H23FN3O2/h24-25H/q+1
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)/p+1
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:51cCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;0,-1.0058,0;8.4746,-8.2162,0;6.7406,-8.159,0;.868,.5079,0;.868,-1.5037,0;8.4415,-9.2208,0;6.7074,-9.1636,0;7.624,-7.6903,0;1.736,0,0;1.736,-1.0071,0;7.5577,-9.6997,0;3.9815,-2.4746,0;3.0028,-2.2695,0;3.2858,-.5036,0;7.657,-6.6909,0;4.2921,-3.4306,0;2.3314,-3.0107,0;2.642,-3.9667,0;6.8079,-6.1626,0;5.9589,-5.6343,0;5.1098,-5.106,0;2.6938,.311,0;2.6938,-1.3184,0;3.6239,-4.1815,0;4.2858,-.5035,0;8.539,-6.2197,0;7.5247,-10.6991,0;-.4337,.2487,0;-.4327,-1.2564,0;8.9153,-7.98,0;6.3164,-7.8942,0;.868,1.0079,0;.8677,-2.0037,0;8.8668,-9.4837,0;6.2657,-9.3979,0;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;6.5438,-6.5871,0;7.0721,-5.7381,0;5.6947,-6.0588,0;6.223,-5.2098,0;4.8456,-5.5305,0;5.3739,-4.6815,0;2.8483,.7865,0;3.4357,-4.6447,0;
Duplicates	DB00450_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00450_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00450_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00450_p7.sdf