CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12867_p0_t0 (10630)

Formula C₂₂H₂₄FN₃O₂

MW 381.45

InChIKey FEBOTPHFXYHVPL-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 4.1189

PSA 58.36

MR 111.038

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.7236

PM7_Total_Energy_ev -4639.76501

PM7_Electronic_Energy_ev -37737.16939

PM7_Dipole_Debye 3.89633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.966

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 383.9

PM7_COSMO_Volue_cubic_ang 464.29

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 8.966

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -4.828

PM7_Electronigativity_ev 4.828

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 2.81652779120348

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

SMILES c1ccc2c(c1)nc(n2C3CCN(CC3)CCCC(=O)c4ccc(cc4)F)O

Canonical_SMILES Fc1ccc(cc1)C(=O)CCCN1CCC(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)/f/h28H

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)

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:52nCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;10.0582,6.2354,0;9.2451,4.7028,0;.868,-.4979,0;.868,1.5137,0;10.9462,5.7644,0;10.1331,4.2317,0;9.2122,5.7023,0;1.736,-.0013,0;1.736,1.0058,0;10.9881,4.7601,0;3.2858,.5022,0;8.3288,6.1709,0;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;7.4812,5.6402,0;6.6337,5.1095,0;5.7861,4.5788,0;2.6938,-.3126,0;2.6938,1.3168,0;4.9386,4.0481,0;8.2929,7.1703,0;4.2858,.5023,0;11.8715,4.2914,0;-.4327,-.2506,0;-.4337,1.2545,0;10.0396,6.7351,0;8.8209,4.438,0;.8677,-.9979,0;.868,2.0137,0;11.3692,6.031,0;10.1495,3.732,0;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;7.7466,5.2164,0;7.2159,6.064,0;6.899,4.6857,0;6.3683,5.5333,0;6.0515,4.155,0;5.5208,5.0026,0;4.5358,.0693,0;

Duplicates DB12867_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12867_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12867_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12867_p0_t0.sdf

Formula	C₂₂H₂₄FN₃O₂
MW	381.45
InChIKey	FEBOTPHFXYHVPL-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	4.1189
PSA	58.36
MR	111.038
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.7236
PM7_Total_Energy_ev	-4639.76501
PM7_Electronic_Energy_ev	-37737.16939
PM7_Dipole_Debye	3.89633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.966
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	383.9
PM7_COSMO_Volue_cubic_ang	464.29
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	8.966
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-4.828
PM7_Electronigativity_ev	4.828
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	2.81652779120348
OPENEYE_Name	1-(4-fluorophenyl)-4-[4-(2-hydroxybenzimidazol-1-yl)-1-piperidyl]butan-1-one
SMILES	c1ccc2c(c1)nc(n2C3CCN(CC3)CCCC(=O)c4ccc(cc4)F)O
Canonical_SMILES	Fc1ccc(cc1)C(=O)CCCN1CCC(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)/f/h28H
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)
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:52nCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;10.0582,6.2354,0;9.2451,4.7028,0;.868,-.4979,0;.868,1.5137,0;10.9462,5.7644,0;10.1331,4.2317,0;9.2122,5.7023,0;1.736,-.0013,0;1.736,1.0058,0;10.9881,4.7601,0;3.2858,.5022,0;8.3288,6.1709,0;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;7.4812,5.6402,0;6.6337,5.1095,0;5.7861,4.5788,0;2.6938,-.3126,0;2.6938,1.3168,0;4.9386,4.0481,0;8.2929,7.1703,0;4.2858,.5023,0;11.8715,4.2914,0;-.4327,-.2506,0;-.4337,1.2545,0;10.0396,6.7351,0;8.8209,4.438,0;.8677,-.9979,0;.868,2.0137,0;11.3692,6.031,0;10.1495,3.732,0;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;7.7466,5.2164,0;7.2159,6.064,0;6.899,4.6857,0;6.3683,5.5333,0;6.0515,4.155,0;5.5208,5.0026,0;4.5358,.0693,0;
Duplicates	DB12867_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12867_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12867_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12867_p0_t0.sdf