CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08068_p7 (7608)

Formula C₂₃H₂₆ClFN₃O₃

MW 446.93

InChIKey YQJVDUKATDECHF-IPRPQGLFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 4.2367

PSA 64.89

MR 122.009

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.08482

PM7_Total_Energy_ev -5345.34984

PM7_Electronic_Energy_ev -43153.90416

PM7_Dipole_Debye 28.90808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.951

PM7_LUMO_Energy_ev -4.198

PM7_COSMO_Area_square_ang 453.65

PM7_COSMO_Volue_cubic_ang 515.01

PM7_Electron_Affinity_ev 4.198

PM7_Ionization_Energy_ev 10.951

PM7_Energy_Gap_ev 6.753

PM7_Global_Hardness_ev 3.3765

PM7_Global_Softness_ev 0.2961646675551607

PM7_Chemical_Potential_ev -7.5745

PM7_Electronigativity_ev 7.5745

PM7_Back_Donation_Energy_ev -0.844125

PM7_Electrophilicity_ev 8.495935176958389

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

SMILES c1cc(cnc1)OCc2cc(ccc2Cl)NC(=O)C3=CC(CC(C3)[NH+]4CCOCC4)F

Canonical_SMILES F[C@H]1C=C(C[C@@H](C1)[NH+]1CCOCC1)C(=O)Nc1ccc(c(c1)COc1cccnc1)Cl

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)/p+1/fC23H26ClFN3O3/h27-28H/q+1

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)/p+1/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:57cCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-.0007,5.6916,0;.8624,7.1968,0;-.8727,6.1916,0;-.0097,7.6968,0;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;-.8816,7.1968,0;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;.3226,5.3102,0;-.3205,5.3074,0;1.0324,7.667,0;1.3548,7.1105,0;-1.0414,5.721,0;-1.3657,6.2751,0;-.3307,8.0801,0;.3113,8.0801,0;4.8214,6.4113,0;2.4151,6.9743,0;2.8489,.0616,0;2.3502,.9284,0;4.7627,3.7484,0;1.0353,5.7276,0;

Duplicates DB08068_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08068_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08068_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08068_p7.sdf

Formula	C₂₃H₂₆ClFN₃O₃
MW	446.93
InChIKey	YQJVDUKATDECHF-IPRPQGLFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	4.2367
PSA	64.89
MR	122.009
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.08482
PM7_Total_Energy_ev	-5345.34984
PM7_Electronic_Energy_ev	-43153.90416
PM7_Dipole_Debye	28.90808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.951
PM7_LUMO_Energy_ev	-4.198
PM7_COSMO_Area_square_ang	453.65
PM7_COSMO_Volue_cubic_ang	515.01
PM7_Electron_Affinity_ev	4.198
PM7_Ionization_Energy_ev	10.951
PM7_Energy_Gap_ev	6.753
PM7_Global_Hardness_ev	3.3765
PM7_Global_Softness_ev	0.2961646675551607
PM7_Chemical_Potential_ev	-7.5745
PM7_Electronigativity_ev	7.5745
PM7_Back_Donation_Energy_ev	-0.844125
PM7_Electrophilicity_ev	8.495935176958389
OPENEYE_Name	(3~{R},5~{S})-~{N}-[4-chloro-3-(3-pyridyloxymethyl)phenyl]-3-fluoro-5-morpholin-4-ium-4-yl-cyclohexene-1-carboxamide
SMILES	c1cc(cnc1)OCc2cc(ccc2Cl)NC(=O)C3=CC(CC(C3)[NH+]4CCOCC4)F
Canonical_SMILES	F[C@H]1C=C(C[C@@H](C1)[NH+]1CCOCC1)C(=O)Nc1ccc(c(c1)COc1cccnc1)Cl
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)/p+1/fC23H26ClFN3O3/h27-28H/q+1
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)/p+1/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:57cCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-.0007,5.6916,0;.8624,7.1968,0;-.8727,6.1916,0;-.0097,7.6968,0;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;-.8816,7.1968,0;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;.3226,5.3102,0;-.3205,5.3074,0;1.0324,7.667,0;1.3548,7.1105,0;-1.0414,5.721,0;-1.3657,6.2751,0;-.3307,8.0801,0;.3113,8.0801,0;4.8214,6.4113,0;2.4151,6.9743,0;2.8489,.0616,0;2.3502,.9284,0;4.7627,3.7484,0;1.0353,5.7276,0;
Duplicates	DB08068_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08068_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08068_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08068_p7.sdf