CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12571_s0_p0_t0 (10342)

Formula C₂₂H₂₃FN₄O₂

MW 394.45

InChIKey MYTIJGWONQOOLC-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.422

PSA 74.38

MR 114.063

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.93086

PM7_Total_Energy_ev -4810.37708

PM7_Electronic_Energy_ev -38077.20152

PM7_Dipole_Debye 4.59613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev -0.354

PM7_COSMO_Area_square_ang 415.85

PM7_COSMO_Volue_cubic_ang 466.22

PM7_Electron_Affinity_ev 0.354

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 8.651

PM7_Global_Hardness_ev 4.3255

PM7_Global_Softness_ev 0.2311871459946827

PM7_Chemical_Potential_ev -4.6795

PM7_Electronigativity_ev 4.6795

PM7_Back_Donation_Energy_ev -1.081375

PM7_Electrophilicity_ev 2.531235724193735

OPENEYE_Name ~{N}-[3-[(1~{S})-1-(3-fluoro-4-phenyl-phenyl)ethyl]isoxazol-5-yl]morpholine-4-carboxamidine

SMILES c1ccc(cc1)c2ccc(cc2F)C(c3cc(on3)NC(=N)N4CCOCC4)C

Canonical_SMILES N=C(N1CCOCC1)Nc1onc(c1)[C@H](c1ccc(c(c1)F)c1ccccc1)C

InChI 1/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25)/f/h24-25H

InChI_3D 1S/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25)/t15-/m0/s1

AuxInfo 1/1/N:21,1,2,3,4,5,7,6,17,18,19,20,8,9,22,10,12,11,13,14,15,16,29,24,26,23,25,28,27/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6s10;s7d8;s8d11;s9;d9;;;;s17;s18;;s12s14s21;d14;w16;s16s17s18;s15s16;s15s23;s19s20;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s24;s26;/rC:-3.774,-11.4242,0;-4.1859,-10.513,0;-2.7794,-11.5289,0;-3.5973,-9.6981,0;-2.1908,-10.714,0;-1.0116,-9.0891,0;-.426,-8.2784,0;-1.8296,-7.2584,0;.9228,-3.5828,0;-2.5968,-9.7945,0;-2.0113,-8.9839,0;-.83,-7.3636,0;-2.4254,-8.068,0;1.2319,-4.5354,0;1.7335,-2.9975,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.6071,-5.3604,0;.201,-5.9495,0;2.2334,-4.5382,0;.0015,-1.9975,0;.8675,-.4975,0;1.7335,-1.9975,0;2.5446,-3.5831,0;.8675,1.5129,0;-3.4199,-7.9633,0;-4.0667,-11.8296,0;-4.6834,-10.4628,0;-2.5754,-11.9854,0;-3.8033,-9.2425,0;-1.6936,-10.7664,0;-.8076,-9.5456,0;.0712,-8.3308,0;-2.0316,-6.801,0;.4475,-3.4275,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.9017,-5.7645,0;-.3126,-4.9564,0;-1.0111,-5.0659,0;.605,-6.2441,0;.0015,-2.4975,0;2.1665,-1.7475,0;

Duplicates DB12571_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12571_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12571_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12571_s0_p0_t0.sdf

Formula	C₂₂H₂₃FN₄O₂
MW	394.45
InChIKey	MYTIJGWONQOOLC-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.422
PSA	74.38
MR	114.063
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.93086
PM7_Total_Energy_ev	-4810.37708
PM7_Electronic_Energy_ev	-38077.20152
PM7_Dipole_Debye	4.59613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	-0.354
PM7_COSMO_Area_square_ang	415.85
PM7_COSMO_Volue_cubic_ang	466.22
PM7_Electron_Affinity_ev	0.354
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	8.651
PM7_Global_Hardness_ev	4.3255
PM7_Global_Softness_ev	0.2311871459946827
PM7_Chemical_Potential_ev	-4.6795
PM7_Electronigativity_ev	4.6795
PM7_Back_Donation_Energy_ev	-1.081375
PM7_Electrophilicity_ev	2.531235724193735
OPENEYE_Name	~{N}-[3-[(1~{S})-1-(3-fluoro-4-phenyl-phenyl)ethyl]isoxazol-5-yl]morpholine-4-carboxamidine
SMILES	c1ccc(cc1)c2ccc(cc2F)C(c3cc(on3)NC(=N)N4CCOCC4)C
Canonical_SMILES	N=C(N1CCOCC1)Nc1onc(c1)[C@H](c1ccc(c(c1)F)c1ccccc1)C
InChI	1/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25)/f/h24-25H
InChI_3D	1S/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25)/t15-/m0/s1
AuxInfo	1/1/N:21,1,2,3,4,5,7,6,17,18,19,20,8,9,22,10,12,11,13,14,15,16,29,24,26,23,25,28,27/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6s10;s7d8;s8d11;s9;d9;;;;s17;s18;;s12s14s21;d14;w16;s16s17s18;s15s16;s15s23;s19s20;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s24;s26;/rC:-3.774,-11.4242,0;-4.1859,-10.513,0;-2.7794,-11.5289,0;-3.5973,-9.6981,0;-2.1908,-10.714,0;-1.0116,-9.0891,0;-.426,-8.2784,0;-1.8296,-7.2584,0;.9228,-3.5828,0;-2.5968,-9.7945,0;-2.0113,-8.9839,0;-.83,-7.3636,0;-2.4254,-8.068,0;1.2319,-4.5354,0;1.7335,-2.9975,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.6071,-5.3604,0;.201,-5.9495,0;2.2334,-4.5382,0;.0015,-1.9975,0;.8675,-.4975,0;1.7335,-1.9975,0;2.5446,-3.5831,0;.8675,1.5129,0;-3.4199,-7.9633,0;-4.0667,-11.8296,0;-4.6834,-10.4628,0;-2.5754,-11.9854,0;-3.8033,-9.2425,0;-1.6936,-10.7664,0;-.8076,-9.5456,0;.0712,-8.3308,0;-2.0316,-6.801,0;.4475,-3.4275,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.9017,-5.7645,0;-.3126,-4.9564,0;-1.0111,-5.0659,0;.605,-6.2441,0;.0015,-2.4975,0;2.1665,-1.7475,0;
Duplicates	DB12571_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12571_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12571_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12571_s0_p0_t0.sdf