CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12585_p7 (10357)

Formula C₂₀H₂₅FN₃O₃

MW 374.44

InChIKey QWNDOCKIKKQJNN-HJMQXVBJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 2.6923

PSA 91.05

MR 100.451

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.9997

PM7_Total_Energy_ev -4697.32305

PM7_Electronic_Energy_ev -34995.91487

PM7_Dipole_Debye 13.21741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.218

PM7_LUMO_Energy_ev -4.283

PM7_COSMO_Area_square_ang 408.54

PM7_COSMO_Volue_cubic_ang 452.52

PM7_Electron_Affinity_ev 4.283

PM7_Ionization_Energy_ev 12.218

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -8.2505

PM7_Electronigativity_ev 8.2505

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 8.57854445494644

OPENEYE_Name [4-[(5-carbamoyl-2-pyridyl)oxy]-3-fluoro-phenyl]methyl-(2-tetrahydropyran-4-ylethyl)ammonium

SMILES c1cc(ncc1C(=O)N)Oc2ccc(cc2F)C[NH2+]CCC3CCOCC3

Canonical_SMILES Fc1cc(C[NH2+]CCC2CCOCC2)ccc1Oc1ccc(cn1)C(=O)N

InChI 1/C20H24FN3O3/c21-17-11-15(12-23-8-5-14-6-9-26-10-7-14)1-3-18(17)27-19-4-2-16(13-24-19)20(22)25/h1-4,11,13-14,23H,5-10,12H2,(H2,22,25)/p+1/fC20H25FN3O3/h23H,22H2/q+1

InChI_3D 1S/C20H24FN3O3/c21-17-11-15(12-23-8-5-14-6-9-26-10-7-14)1-3-18(17)27-19-4-2-16(13-24-19)20(22)25/h1-4,11,13-14,23H,5-10,12H2,(H2,22,25)/p+1

AuxInfo 1/1/N:2,1,3,4,19,13,14,20,15,16,5,18,6,17,8,7,10,9,11,12,27,22,23,21,24,25,26/E:(6,7)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d6;s2d5;s3;s5d9;s4;s7;;;s13;s14;s13s14;s8;s17;s19;s6d11;s12;s18s20;d12;s15s16;s9s11;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s22;s22;s23;s23;/rC:;-.8703,4.5028,0;-.8674,3.5027,0;-.8675,.4975,0;-2.6054,4.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.7349,5.0053,0;-1.7379,3.0001,0;-2.6114,3.4976,0;-.8675,1.5027,0;1.7328,-.0038,0;-2.0709,11.6942,0;-.7423,10.5783,0;-1.4244,12.4639,0;-.0958,11.348,0;-1.7266,10.7553,0;-1.7335,6.0053,0;-1.7291,9.0053,0;-1.7306,8.0053,0;0,2.0104,0;2.5995,.495,0;-1.732,7.0053,0;1.7313,-1.0038,0;-.4336,12.2947,0;-1.735,2.0001,0;-3.4774,2.9976,0;0,-.5,0;-.4373,4.7528,0;-.434,3.2534,0;-1.3001,.2469,0;-3.0377,4.754,0;1.3012,1.7514,0;-2.5035,11.4436,0;-2.3925,12.077,0;-.3097,10.3277,0;-.9145,10.1089,0;-1.8578,12.7133,0;-1.255,12.9343,0;.3383,11.5961,0;.2246,10.9642,0;-2.2189,10.6682,0;-2.2335,6.006,0;-1.2335,6.0046,0;-1.2291,9.0046,0;-2.2291,9.006,0;-1.2306,8.0046,0;-2.2306,8.006,0;2.6003,.995,0;3.0322,.2444,0;-2.232,7.006,0;-1.232,7.0046,0;

Duplicates DB12585_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12585_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12585_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12585_p7.sdf

Formula	C₂₀H₂₅FN₃O₃
MW	374.44
InChIKey	QWNDOCKIKKQJNN-HJMQXVBJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	2.6923
PSA	91.05
MR	100.451
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.9997
PM7_Total_Energy_ev	-4697.32305
PM7_Electronic_Energy_ev	-34995.91487
PM7_Dipole_Debye	13.21741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.218
PM7_LUMO_Energy_ev	-4.283
PM7_COSMO_Area_square_ang	408.54
PM7_COSMO_Volue_cubic_ang	452.52
PM7_Electron_Affinity_ev	4.283
PM7_Ionization_Energy_ev	12.218
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-8.2505
PM7_Electronigativity_ev	8.2505
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	8.57854445494644
OPENEYE_Name	[4-[(5-carbamoyl-2-pyridyl)oxy]-3-fluoro-phenyl]methyl-(2-tetrahydropyran-4-ylethyl)ammonium
SMILES	c1cc(ncc1C(=O)N)Oc2ccc(cc2F)C[NH2+]CCC3CCOCC3
Canonical_SMILES	Fc1cc(C[NH2+]CCC2CCOCC2)ccc1Oc1ccc(cn1)C(=O)N
InChI	1/C20H24FN3O3/c21-17-11-15(12-23-8-5-14-6-9-26-10-7-14)1-3-18(17)27-19-4-2-16(13-24-19)20(22)25/h1-4,11,13-14,23H,5-10,12H2,(H2,22,25)/p+1/fC20H25FN3O3/h23H,22H2/q+1
InChI_3D	1S/C20H24FN3O3/c21-17-11-15(12-23-8-5-14-6-9-26-10-7-14)1-3-18(17)27-19-4-2-16(13-24-19)20(22)25/h1-4,11,13-14,23H,5-10,12H2,(H2,22,25)/p+1
AuxInfo	1/1/N:2,1,3,4,19,13,14,20,15,16,5,18,6,17,8,7,10,9,11,12,27,22,23,21,24,25,26/E:(6,7)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d6;s2d5;s3;s5d9;s4;s7;;;s13;s14;s13s14;s8;s17;s19;s6d11;s12;s18s20;d12;s15s16;s9s11;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s22;s22;s23;s23;/rC:;-.8703,4.5028,0;-.8674,3.5027,0;-.8675,.4975,0;-2.6054,4.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.7349,5.0053,0;-1.7379,3.0001,0;-2.6114,3.4976,0;-.8675,1.5027,0;1.7328,-.0038,0;-2.0709,11.6942,0;-.7423,10.5783,0;-1.4244,12.4639,0;-.0958,11.348,0;-1.7266,10.7553,0;-1.7335,6.0053,0;-1.7291,9.0053,0;-1.7306,8.0053,0;0,2.0104,0;2.5995,.495,0;-1.732,7.0053,0;1.7313,-1.0038,0;-.4336,12.2947,0;-1.735,2.0001,0;-3.4774,2.9976,0;0,-.5,0;-.4373,4.7528,0;-.434,3.2534,0;-1.3001,.2469,0;-3.0377,4.754,0;1.3012,1.7514,0;-2.5035,11.4436,0;-2.3925,12.077,0;-.3097,10.3277,0;-.9145,10.1089,0;-1.8578,12.7133,0;-1.255,12.9343,0;.3383,11.5961,0;.2246,10.9642,0;-2.2189,10.6682,0;-2.2335,6.006,0;-1.2335,6.0046,0;-1.2291,9.0046,0;-2.2291,9.006,0;-1.2306,8.0046,0;-2.2306,8.006,0;2.6003,.995,0;3.0322,.2444,0;-2.232,7.006,0;-1.232,7.0046,0;
Duplicates	DB12585_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12585_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12585_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12585_p7.sdf