CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08068_p0 (7607)

Formula C₂₃H₂₅ClFN₃O₃

MW 445.92

InChIKey YQJVDUKATDECHF-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 4.0225

PSA 63.69

MR 121.047

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.97606

PM7_Total_Energy_ev -5338.27179

PM7_Electronic_Energy_ev -42691.78758

PM7_Dipole_Debye 3.23251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.107

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 452.24

PM7_COSMO_Volue_cubic_ang 509.11

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 9.107

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -4.9465

PM7_Electronigativity_ev 4.9465

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 2.940495403196731

OPENEYE_Name (3~{R},5~{S})-~{N}-[4-chloro-3-(3-pyridyloxymethyl)phenyl]-3-fluoro-5-morpholino-cyclohexene-1-carboxamide

SMILES c1cc(cnc1)OCc2cc(ccc2Cl)NC(=O)C3=CC(CC(C3)N4CCOCC4)F

Canonical_SMILES F[C@@H]1C[C@H](CC(=C1)C(=O)Nc1ccc(c(c1)COc1cccnc1)Cl)N1CCOCC1

InChI 1/C23H25ClFN3O3/c24-22-4-3-19(11-17(22)15-31-21-2-1-5-26-14-21)27-23(29)16-10-18(25)13-20(12-16)28-6-8-30-9-7-28/h1-5,10-11,14,18,20H,6-9,12-13,15H2,(H,27,29)/f/h27H

InChI_3D 1S/C23H25ClFN3O3/c24-22-4-3-19(11-17(22)15-31-21-2-1-5-26-14-21)27-23(29)16-10-18(25)13-20(12-16)28-6-8-30-9-7-28/h1-5,10-11,14,18,20H,6-9,12-13,15H2,(H,27,29)/t18-,20-/m0/s1

AuxInfo 1/1/N:1,3,2,4,6,17,18,19,20,12,5,15,16,7,23,13,8,21,9,22,10,11,14,31,30,24,26,25,27,28,29/E:(6,7)(8,9)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;s5;s2d5;s3d7;s4d8;;d12;s13;s13;;;;s17;s18;s12s16;s15s16;s8;d6s7;s17s18s22;s9s14;d14;s19s20;s10s23;s21;s11;s1;s2;s3;s4;s5;s6;s7;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s26;/rC:-.8675,.4975,0;5.1998,2.0015,0;;5.2013,.9963,0;3.4648,1.9989,0;-.8675,1.5027,0;.8675,1.5027,0;3.4663,.9937,0;4.3315,2.4977,0;.8675,.4975,0;4.3346,.4873,0;4.3263,5.499,0;3.4618,4.9964,0;3.4633,3.9964,0;2.5912,5.499,0;3.4586,7.0016,0;.525,5.2554,0;.2203,6.9634,0;-.4645,5.0788,0;-.7693,6.7868,0;4.3292,6.499,0;2.5852,6.5041,0;2.5995,.495,0;0,2.0104,0;.8624,6.1968,0;4.33,3.4977,0;2.598,3.4951,0;-1.1167,5.8437,0;1.7328,-.0038,0;4.6721,7.4384,0;4.3361,-.5127,0;-1.3001,.2469,0;5.6321,2.2528,0;0,-.5,0;5.6354,.7483,0;3.0318,2.2489,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7594,5.249,0;2.4212,5.0288,0;2.0985,5.5838,0;3.1387,7.3859,0;3.7808,7.384,0;1.0178,5.1705,0;.5265,4.7554,0;.0488,7.4331,0;.6533,7.2134,0;-.2917,4.6097,0;-.8961,4.8262,0;-1.2615,6.8746,0;-.7693,7.2868,0;4.8214,6.4113,0;2.4151,6.9743,0;2.8489,.0616,0;2.3502,.9284,0;4.7627,3.7484,0;

Duplicates DB08068_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08068_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08068_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08068_p0.sdf

Formula	C₂₃H₂₅ClFN₃O₃
MW	445.92
InChIKey	YQJVDUKATDECHF-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	4.0225
PSA	63.69
MR	121.047
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.97606
PM7_Total_Energy_ev	-5338.27179
PM7_Electronic_Energy_ev	-42691.78758
PM7_Dipole_Debye	3.23251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.107
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	452.24
PM7_COSMO_Volue_cubic_ang	509.11
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	9.107
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-4.9465
PM7_Electronigativity_ev	4.9465
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	2.940495403196731
OPENEYE_Name	(3~{R},5~{S})-~{N}-[4-chloro-3-(3-pyridyloxymethyl)phenyl]-3-fluoro-5-morpholino-cyclohexene-1-carboxamide
SMILES	c1cc(cnc1)OCc2cc(ccc2Cl)NC(=O)C3=CC(CC(C3)N4CCOCC4)F
Canonical_SMILES	F[C@@H]1C[C@H](CC(=C1)C(=O)Nc1ccc(c(c1)COc1cccnc1)Cl)N1CCOCC1
InChI	1/C23H25ClFN3O3/c24-22-4-3-19(11-17(22)15-31-21-2-1-5-26-14-21)27-23(29)16-10-18(25)13-20(12-16)28-6-8-30-9-7-28/h1-5,10-11,14,18,20H,6-9,12-13,15H2,(H,27,29)/f/h27H
InChI_3D	1S/C23H25ClFN3O3/c24-22-4-3-19(11-17(22)15-31-21-2-1-5-26-14-21)27-23(29)16-10-18(25)13-20(12-16)28-6-8-30-9-7-28/h1-5,10-11,14,18,20H,6-9,12-13,15H2,(H,27,29)/t18-,20-/m0/s1
AuxInfo	1/1/N:1,3,2,4,6,17,18,19,20,12,5,15,16,7,23,13,8,21,9,22,10,11,14,31,30,24,26,25,27,28,29/E:(6,7)(8,9)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;s5;s2d5;s3d7;s4d8;;d12;s13;s13;;;;s17;s18;s12s16;s15s16;s8;d6s7;s17s18s22;s9s14;d14;s19s20;s10s23;s21;s11;s1;s2;s3;s4;s5;s6;s7;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s26;/rC:-.8675,.4975,0;5.1998,2.0015,0;;5.2013,.9963,0;3.4648,1.9989,0;-.8675,1.5027,0;.8675,1.5027,0;3.4663,.9937,0;4.3315,2.4977,0;.8675,.4975,0;4.3346,.4873,0;4.3263,5.499,0;3.4618,4.9964,0;3.4633,3.9964,0;2.5912,5.499,0;3.4586,7.0016,0;.525,5.2554,0;.2203,6.9634,0;-.4645,5.0788,0;-.7693,6.7868,0;4.3292,6.499,0;2.5852,6.5041,0;2.5995,.495,0;0,2.0104,0;.8624,6.1968,0;4.33,3.4977,0;2.598,3.4951,0;-1.1167,5.8437,0;1.7328,-.0038,0;4.6721,7.4384,0;4.3361,-.5127,0;-1.3001,.2469,0;5.6321,2.2528,0;0,-.5,0;5.6354,.7483,0;3.0318,2.2489,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7594,5.249,0;2.4212,5.0288,0;2.0985,5.5838,0;3.1387,7.3859,0;3.7808,7.384,0;1.0178,5.1705,0;.5265,4.7554,0;.0488,7.4331,0;.6533,7.2134,0;-.2917,4.6097,0;-.8961,4.8262,0;-1.2615,6.8746,0;-.7693,7.2868,0;4.8214,6.4113,0;2.4151,6.9743,0;2.8489,.0616,0;2.3502,.9284,0;4.7627,3.7484,0;
Duplicates	DB08068_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08068_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08068_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08068_p0.sdf