CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00837_s0_t1 (948)

Formula C₁₇H₁₆ClFN₂O₂

MW 334.78

InChIKey IBALRBWGSVJPAP-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 3.9879

PSA 75.68

MR 88.7064

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.05083

PM7_Total_Energy_ev -3999.57108

PM7_Electronic_Energy_ev -28080.96591

PM7_Dipole_Debye 2.48438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.235

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 337.64

PM7_COSMO_Volue_cubic_ang 382.18

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 9.235

PM7_Energy_Gap_ev 8.347

PM7_Global_Hardness_ev 4.1735

PM7_Global_Softness_ev 0.23960704444710673

PM7_Chemical_Potential_ev -5.0615

PM7_Electronigativity_ev 5.0615

PM7_Back_Donation_Energy_ev -1.043375

PM7_Electrophilicity_ev 3.06922034862825

OPENEYE_Name 4-[(~{E})-[(4-chlorophenyl)-(5-fluoro-2-hydroxy-phenyl)methylene]amino]butanamide

SMILES c1cc(ccc1C(=NCCCC(=O)N)c2cc(ccc2O)F)Cl

Canonical_SMILES NC(=O)CCC/N=C(/c1cc(F)ccc1O)c1ccc(cc1)Cl

InChI 1/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,22H,1-2,9H2,(H2,20,23)/f/h20H2

InChI_3D 1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,22H,1-2,9H2,(H2,20,23)/b21-17+

AuxInfo 1/1/N:16,15,1,2,5,6,4,3,17,7,8,12,11,9,10,14,13,23,22,18,19,20,21/E:(3,4)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d9;s4d7;s5d6;s8s9;;s14;s15;s16;s14;w13s17;s10;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:-.8675,.4975,0;.8675,.4975,0;1.7313,-3.7538,0;2.6026,-3.2525,0;-.8675,1.5027,0;.8675,1.5027,0;1.7373,-1.7487,0;;.866,-2.25,0;.8675,-3.25,0;2.61,-2.2474,0;0,2.0104,0;0,-1.75,0;-4.3301,-.25,0;-3.4641,-.75,0;-2.5981,-1.25,0;-1.7321,-1.75,0;-4.3301,.75,0;-.866,-2.25,0;.0007,-3.7488,0;-5.1962,-.75,0;3.4767,-1.7486,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-4.2538,0;3.0345,-3.5044,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7365,-1.2487,0;-3.2141,-.317,0;-3.7141,-1.183,0;-2.8481,-1.683,0;-2.3481,-.817,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-3.8971,1,0;-4.7631,1,0;0,-4.2488,0;

Duplicates DB00837_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00837_s0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00837_s0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00837_s0_t1.sdf

Formula	C₁₇H₁₆ClFN₂O₂
MW	334.78
InChIKey	IBALRBWGSVJPAP-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	3.9879
PSA	75.68
MR	88.7064
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.05083
PM7_Total_Energy_ev	-3999.57108
PM7_Electronic_Energy_ev	-28080.96591
PM7_Dipole_Debye	2.48438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.235
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	337.64
PM7_COSMO_Volue_cubic_ang	382.18
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	9.235
PM7_Energy_Gap_ev	8.347
PM7_Global_Hardness_ev	4.1735
PM7_Global_Softness_ev	0.23960704444710673
PM7_Chemical_Potential_ev	-5.0615
PM7_Electronigativity_ev	5.0615
PM7_Back_Donation_Energy_ev	-1.043375
PM7_Electrophilicity_ev	3.06922034862825
OPENEYE_Name	4-[(~{E})-[(4-chlorophenyl)-(5-fluoro-2-hydroxy-phenyl)methylene]amino]butanamide
SMILES	c1cc(ccc1C(=NCCCC(=O)N)c2cc(ccc2O)F)Cl
Canonical_SMILES	NC(=O)CCC/N=C(/c1cc(F)ccc1O)c1ccc(cc1)Cl
InChI	1/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,22H,1-2,9H2,(H2,20,23)/f/h20H2
InChI_3D	1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,22H,1-2,9H2,(H2,20,23)/b21-17+
AuxInfo	1/1/N:16,15,1,2,5,6,4,3,17,7,8,12,11,9,10,14,13,23,22,18,19,20,21/E:(3,4)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d9;s4d7;s5d6;s8s9;;s14;s15;s16;s14;w13s17;s10;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:-.8675,.4975,0;.8675,.4975,0;1.7313,-3.7538,0;2.6026,-3.2525,0;-.8675,1.5027,0;.8675,1.5027,0;1.7373,-1.7487,0;;.866,-2.25,0;.8675,-3.25,0;2.61,-2.2474,0;0,2.0104,0;0,-1.75,0;-4.3301,-.25,0;-3.4641,-.75,0;-2.5981,-1.25,0;-1.7321,-1.75,0;-4.3301,.75,0;-.866,-2.25,0;.0007,-3.7488,0;-5.1962,-.75,0;3.4767,-1.7486,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-4.2538,0;3.0345,-3.5044,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7365,-1.2487,0;-3.2141,-.317,0;-3.7141,-1.183,0;-2.8481,-1.683,0;-2.3481,-.817,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-3.8971,1,0;-4.7631,1,0;0,-4.2488,0;
Duplicates	DB00837_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00837_s0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00837_s0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00837_s0_t1.sdf