CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12242_p0 (9992)

Formula C₁₇H₁₉FN₄O₂S

MW 362.42

InChIKey IAYGCINLNONXHY-JFRKDZMVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 4.0196

PSA 124.49

MR 99.142

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.74001

PM7_Total_Energy_ev -4323.2156

PM7_Electronic_Energy_ev -31308.82915

PM7_Dipole_Debye 2.85376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -1.37

PM7_COSMO_Area_square_ang 370.26

PM7_COSMO_Volue_cubic_ang 409.22

PM7_Electron_Affinity_ev 1.37

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 7.435

PM7_Global_Hardness_ev 3.7175

PM7_Global_Softness_ev 0.26899798251513113

PM7_Chemical_Potential_ev -5.0875

PM7_Electronigativity_ev 5.0875

PM7_Back_Donation_Energy_ev -0.929375

PM7_Electrophilicity_ev 3.4811911566913247

OPENEYE_Name 5-(3-fluorophenyl)-~{N}-[(3~{S})-3-piperidyl]-3-ureido-thiophene-2-carboxamide

SMILES c1cc(cc(c1)F)c2cc(c(s2)C(=O)NC3CCCNC3)NC(=O)N

Canonical_SMILES NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCCNC1)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)/f/h21-22H,19H2

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)/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:44cCCCCCCCCCCCCCCCCCNNNNOOFSHHHHHHHHHHHHHHHHHHH/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;/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;0,2.5104,0;5.839,-3.395,0;4.9816,-3.2735,0;4.3346,-1.6668,0;2.7627,1.2694,0;

Duplicates DB12242_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12242_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12242_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12242_p0.sdf

Formula	C₁₇H₁₉FN₄O₂S
MW	362.42
InChIKey	IAYGCINLNONXHY-JFRKDZMVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	4.0196
PSA	124.49
MR	99.142
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.74001
PM7_Total_Energy_ev	-4323.2156
PM7_Electronic_Energy_ev	-31308.82915
PM7_Dipole_Debye	2.85376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-1.37
PM7_COSMO_Area_square_ang	370.26
PM7_COSMO_Volue_cubic_ang	409.22
PM7_Electron_Affinity_ev	1.37
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	7.435
PM7_Global_Hardness_ev	3.7175
PM7_Global_Softness_ev	0.26899798251513113
PM7_Chemical_Potential_ev	-5.0875
PM7_Electronigativity_ev	5.0875
PM7_Back_Donation_Energy_ev	-0.929375
PM7_Electrophilicity_ev	3.4811911566913247
OPENEYE_Name	5-(3-fluorophenyl)-~{N}-[(3~{S})-3-piperidyl]-3-ureido-thiophene-2-carboxamide
SMILES	c1cc(cc(c1)F)c2cc(c(s2)C(=O)NC3CCCNC3)NC(=O)N
Canonical_SMILES	NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCCNC1)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)/f/h21-22H,19H2
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)/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:44cCCCCCCCCCCCCCCCCCNNNNOOFSHHHHHHHHHHHHHHHHHHH/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;/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;0,2.5104,0;5.839,-3.395,0;4.9816,-3.2735,0;4.3346,-1.6668,0;2.7627,1.2694,0;
Duplicates	DB12242_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12242_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12242_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12242_p0.sdf