CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12867_p7_t0 (10632)

Formula C₂₂H₂₅FN₃O₂

MW 382.46

InChIKey FEBOTPHFXYHVPL-FVEXGKFUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 4.3331

PSA 59.56

MR 112

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.51454

PM7_Total_Energy_ev -4647.21975

PM7_Electronic_Energy_ev -37921.3757

PM7_Dipole_Debye 11.99293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.221

PM7_LUMO_Energy_ev -3.785

PM7_COSMO_Area_square_ang 391.08

PM7_COSMO_Volue_cubic_ang 459.39

PM7_Electron_Affinity_ev 3.785

PM7_Ionization_Energy_ev 11.221

PM7_Energy_Gap_ev 7.436

PM7_Global_Hardness_ev 3.718

PM7_Global_Softness_ev 0.2689618074233459

PM7_Chemical_Potential_ev -7.503

PM7_Electronigativity_ev 7.503

PM7_Back_Donation_Energy_ev -0.9295

PM7_Electrophilicity_ev 7.570603684776762

OPENEYE_Name 1-(4-fluorophenyl)-4-[4-(2-hydroxybenzimidazol-1-yl)piperidin-1-ium-1-yl]butan-1-one

SMILES c1ccc2c(c1)nc(n2C3CC[NH+](CC3)CCCC(=O)c4ccc(cc4)F)O

Canonical_SMILES Fc1ccc(cc1)C(=O)CCC[N@@H+]1CC[C@H](CC1)n1c(O)nc2c1cccc2

InChI 1/C22H24FN3O2/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/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)/p+1/fC22H25FN3O2/h25,28H/q+1

InChI_3D 1S/C22H24FN3O2/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/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)/p+1

AuxInfo 1/1/N:1,2,21,5,6,20,3,4,7,8,15,16,22,17,18,9,12,19,10,11,14,13,28,23,25,24,26,27/E:(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;s9;;;s15;s16;s15s16;s14;s20;s21;s10d13;s11s13s19;s17s18s22;d14;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s27;s25;/rC:;0,1.0058,0;7.6743,9.7334,0;8.04,8.0374,0;.868,-.4979,0;.868,1.5137,0;8.657,9.9453,0;9.0226,8.2492,0;7.3708,8.7806,0;1.736,-.0013,0;1.736,1.0058,0;9.3361,9.2043,0;3.2858,.5022,0;6.3933,8.5698,0;3.1959,3.9804,0;4.1167,2.5099,0;4.0479,4.5139,0;4.9686,3.0434,0;3.2346,2.9811,0;6.087,7.6179,0;5.7808,6.6659,0;5.4745,5.714,0;2.6938,-.3126,0;2.6938,1.3168,0;4.9386,4.0481,0;5.722,9.311,0;4.2858,.5023,0;10.3136,9.415,0;-.4327,-.2506,0;-.4337,1.2545,0;7.3381,10.1035,0;7.8862,7.5616,0;.8677,-.9979,0;.868,2.0137,0;8.8087,10.4217,0;9.3571,7.8777,0;2.7071,3.8751,0;3.0077,4.4436,0;4.4512,2.1383,0;3.8085,2.1162,0;3.7122,4.8845,0;4.3538,4.9094,0;5.458,3.1459,0;5.1555,2.5796,0;2.7394,3.0498,0;6.563,7.4647,0;5.6111,7.771,0;6.2567,6.5128,0;5.3048,6.8191,0;5.9505,5.5608,0;4.9985,5.8671,0;4.5358,.0693,0;5.4336,3.978,0;

Duplicates DB12867_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12867_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12867_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12867_p7_t0.sdf

Formula	C₂₂H₂₅FN₃O₂
MW	382.46
InChIKey	FEBOTPHFXYHVPL-FVEXGKFUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	4.3331
PSA	59.56
MR	112
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.51454
PM7_Total_Energy_ev	-4647.21975
PM7_Electronic_Energy_ev	-37921.3757
PM7_Dipole_Debye	11.99293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.221
PM7_LUMO_Energy_ev	-3.785
PM7_COSMO_Area_square_ang	391.08
PM7_COSMO_Volue_cubic_ang	459.39
PM7_Electron_Affinity_ev	3.785
PM7_Ionization_Energy_ev	11.221
PM7_Energy_Gap_ev	7.436
PM7_Global_Hardness_ev	3.718
PM7_Global_Softness_ev	0.2689618074233459
PM7_Chemical_Potential_ev	-7.503
PM7_Electronigativity_ev	7.503
PM7_Back_Donation_Energy_ev	-0.9295
PM7_Electrophilicity_ev	7.570603684776762
OPENEYE_Name	1-(4-fluorophenyl)-4-[4-(2-hydroxybenzimidazol-1-yl)piperidin-1-ium-1-yl]butan-1-one
SMILES	c1ccc2c(c1)nc(n2C3CC[NH+](CC3)CCCC(=O)c4ccc(cc4)F)O
Canonical_SMILES	Fc1ccc(cc1)C(=O)CCC[N@@H+]1CC[C@H](CC1)n1c(O)nc2c1cccc2
InChI	1/C22H24FN3O2/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/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)/p+1/fC22H25FN3O2/h25,28H/q+1
InChI_3D	1S/C22H24FN3O2/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/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)/p+1
AuxInfo	1/1/N:1,2,21,5,6,20,3,4,7,8,15,16,22,17,18,9,12,19,10,11,14,13,28,23,25,24,26,27/E:(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;s9;;;s15;s16;s15s16;s14;s20;s21;s10d13;s11s13s19;s17s18s22;d14;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s27;s25;/rC:;0,1.0058,0;7.6743,9.7334,0;8.04,8.0374,0;.868,-.4979,0;.868,1.5137,0;8.657,9.9453,0;9.0226,8.2492,0;7.3708,8.7806,0;1.736,-.0013,0;1.736,1.0058,0;9.3361,9.2043,0;3.2858,.5022,0;6.3933,8.5698,0;3.1959,3.9804,0;4.1167,2.5099,0;4.0479,4.5139,0;4.9686,3.0434,0;3.2346,2.9811,0;6.087,7.6179,0;5.7808,6.6659,0;5.4745,5.714,0;2.6938,-.3126,0;2.6938,1.3168,0;4.9386,4.0481,0;5.722,9.311,0;4.2858,.5023,0;10.3136,9.415,0;-.4327,-.2506,0;-.4337,1.2545,0;7.3381,10.1035,0;7.8862,7.5616,0;.8677,-.9979,0;.868,2.0137,0;8.8087,10.4217,0;9.3571,7.8777,0;2.7071,3.8751,0;3.0077,4.4436,0;4.4512,2.1383,0;3.8085,2.1162,0;3.7122,4.8845,0;4.3538,4.9094,0;5.458,3.1459,0;5.1555,2.5796,0;2.7394,3.0498,0;6.563,7.4647,0;5.6111,7.771,0;6.2567,6.5128,0;5.3048,6.8191,0;5.9505,5.5608,0;4.9985,5.8671,0;4.5358,.0693,0;5.4336,3.978,0;
Duplicates	DB12867_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12867_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12867_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12867_p7_t0.sdf