CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12242_p7 (9993)

Formula C₁₇H₂₀FN₄O₂S

MW 363.43

InChIKey IAYGCINLNONXHY-ADLWQRAYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 4.2338

PSA 129.07

MR 100.105

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.09292

PM7_Total_Energy_ev -4330.09145

PM7_Electronic_Energy_ev -31682.57371

PM7_Dipole_Debye 28.66957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.959

PM7_LUMO_Energy_ev -3.8

PM7_COSMO_Area_square_ang 372.41

PM7_COSMO_Volue_cubic_ang 411.19

PM7_Electron_Affinity_ev 3.8

PM7_Ionization_Energy_ev 10.959

PM7_Energy_Gap_ev 7.159

PM7_Global_Hardness_ev 3.5795

PM7_Global_Softness_ev 0.27936862690319875

PM7_Chemical_Potential_ev -7.3795

PM7_Electronigativity_ev 7.3795

PM7_Back_Donation_Energy_ev -0.894875

PM7_Electrophilicity_ev 7.606791486241095

OPENEYE_Name 5-(3-fluorophenyl)-~{N}-[(3~{S})-piperidin-1-ium-3-yl]-3-ureido-thiophene-2-carboxamide

SMILES c1cc(cc(c1)F)c2cc(c(s2)C(=O)NC3CCC[NH2+]C3)NC(=O)N

Canonical_SMILES NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCC[NH2+]C1)c1cccc(c1)F

InChI 1/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/p+1/fC17H20FN4O2S/h20-22H,19H2/q+1

InChI_3D 1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/p+1/t12-/m0/s1

AuxInfo 1/1/N:1,13,2,3,14,15,4,5,16,6,8,17,7,9,10,11,12,24,19,18,21,20,22,23,25/F:m/rA:45cCCCCCCCCCCCCCCCCCN+NNNOOFSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s5;d3s4;d5s6;d7;s10;;;s13;s13;;s14s16;s15s16;s12;s7s12;s11s17;d11;d12;s8;s9s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s21;s18;/rC:8.0167,2.1514,0;7.3169,1.437,0;7.7437,3.1188,0;6.0739,2.6476,0;5.8241,-.0219,0;6.3469,1.6802,0;4.9387,-.49,0;6.7709,3.3718,0;5.6502,.9628,0;4.2182,.2057,0;3.2333,.0331,0;5.5857,-2.0967,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.4454,-3.0868,0;4.7984,-1.4801,0;2.5912,.7997,0;2.8903,-.9063,0;6.5133,-1.7231,0;6.4994,4.3343,0;4.6604,1.1078,0;8.5011,2.0277,0;7.4527,.9558,0;8.0936,3.476,0;5.5889,2.7692,0;6.2733,-.2416,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.3221,2.3928,0;5.839,-3.395,0;4.9816,-3.2735,0;4.3346,-1.6668,0;2.7627,1.2694,0;.3221,2.3928,0;

Duplicates DB12242_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12242_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12242_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12242_p7.sdf

Formula	C₁₇H₂₀FN₄O₂S
MW	363.43
InChIKey	IAYGCINLNONXHY-ADLWQRAYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	4.2338
PSA	129.07
MR	100.105
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.09292
PM7_Total_Energy_ev	-4330.09145
PM7_Electronic_Energy_ev	-31682.57371
PM7_Dipole_Debye	28.66957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.959
PM7_LUMO_Energy_ev	-3.8
PM7_COSMO_Area_square_ang	372.41
PM7_COSMO_Volue_cubic_ang	411.19
PM7_Electron_Affinity_ev	3.8
PM7_Ionization_Energy_ev	10.959
PM7_Energy_Gap_ev	7.159
PM7_Global_Hardness_ev	3.5795
PM7_Global_Softness_ev	0.27936862690319875
PM7_Chemical_Potential_ev	-7.3795
PM7_Electronigativity_ev	7.3795
PM7_Back_Donation_Energy_ev	-0.894875
PM7_Electrophilicity_ev	7.606791486241095
OPENEYE_Name	5-(3-fluorophenyl)-~{N}-[(3~{S})-piperidin-1-ium-3-yl]-3-ureido-thiophene-2-carboxamide
SMILES	c1cc(cc(c1)F)c2cc(c(s2)C(=O)NC3CCC[NH2+]C3)NC(=O)N
Canonical_SMILES	NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCC[NH2+]C1)c1cccc(c1)F
InChI	1/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/p+1/fC17H20FN4O2S/h20-22H,19H2/q+1
InChI_3D	1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/p+1/t12-/m0/s1
AuxInfo	1/1/N:1,13,2,3,14,15,4,5,16,6,8,17,7,9,10,11,12,24,19,18,21,20,22,23,25/F:m/rA:45cCCCCCCCCCCCCCCCCCN+NNNOOFSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s5;d3s4;d5s6;d7;s10;;;s13;s13;;s14s16;s15s16;s12;s7s12;s11s17;d11;d12;s8;s9s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s21;s18;/rC:8.0167,2.1514,0;7.3169,1.437,0;7.7437,3.1188,0;6.0739,2.6476,0;5.8241,-.0219,0;6.3469,1.6802,0;4.9387,-.49,0;6.7709,3.3718,0;5.6502,.9628,0;4.2182,.2057,0;3.2333,.0331,0;5.5857,-2.0967,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.4454,-3.0868,0;4.7984,-1.4801,0;2.5912,.7997,0;2.8903,-.9063,0;6.5133,-1.7231,0;6.4994,4.3343,0;4.6604,1.1078,0;8.5011,2.0277,0;7.4527,.9558,0;8.0936,3.476,0;5.5889,2.7692,0;6.2733,-.2416,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.3221,2.3928,0;5.839,-3.395,0;4.9816,-3.2735,0;4.3346,-1.6668,0;2.7627,1.2694,0;.3221,2.3928,0;
Duplicates	DB12242_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12242_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12242_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12242_p7.sdf