CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07561 (7020)

Formula C₁₉H₁₈N₂O₃

MW 322.36

InChIKey RPILZQUCBKIPAZ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 4.11938

PSA 82.35

MR 92.7575

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.05203

PM7_Total_Energy_ev -3834.50129

PM7_Electronic_Energy_ev -26841.78309

PM7_Dipole_Debye 2.28276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.845

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 364.35

PM7_COSMO_Volue_cubic_ang 387.13

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 8.845

PM7_Energy_Gap_ev 7.988

PM7_Global_Hardness_ev 3.994

PM7_Global_Softness_ev 0.25037556334501754

PM7_Chemical_Potential_ev -4.851

PM7_Electronigativity_ev 4.851

PM7_Back_Donation_Energy_ev -0.9985

PM7_Electrophilicity_ev 2.9459440410615922

OPENEYE_Name (~{Z})-2-cyano-~{N}-[4-(3-ethoxyphenyl)phenyl]-3-hydroxy-but-2-enamide

SMILES C(#N)C(=C(C)O)C(=O)Nc1ccc(cc1)c2cccc(c2)OCC

Canonical_SMILES CCOc1cccc(c1)c1ccc(cc1)NC(=O)/C(=C(O)/C)/C#N

InChI 1/C19H18N2O3/c1-3-24-17-6-4-5-15(11-17)14-7-9-16(10-8-14)21-19(23)18(12-20)13(2)22/h4-11,22H,3H2,1-2H3,(H,21,23)/f/h21H

InChI_3D 1S/C19H18N2O3/c1-3-24-17-6-4-5-15(11-17)14-7-9-16(10-8-14)21-19(23)18(12-20)13(2)22/h4-11,22H,3H2,1-2H3,(H,21,23)/b18-13-

AuxInfo 1/1/N:18,17,19,2,3,8,4,5,6,7,9,1,15,10,11,12,13,14,16,20,21,23,22,24/E:(7,8)(9,10)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;s2;;s4d5;s3d9s10;s6d7;d8s9;s1;w14;s14;s15;;s18;t1;s12s16;d16;s15;s13s19;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s21;s23;/rC:6.9365,-1.0165,0;-.8675,.4975,0;;1.7284,-1.0038,0;2.5981,.4975,0;2.5982,-1.5076,0;3.4679,-.0063,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;3.4724,-1.0115,0;0,2.0104,0;6.0697,-1.5152,0;6.0683,-2.5152,0;5.2044,-1.014,0;6.9336,-3.0165,0;-1.7321,4.0104,0;-.866,3.5104,0;7.8032,-.5178,0;4.3377,-1.5127,0;5.2059,-.014,0;5.2015,-3.014,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.2947,-1.2525,0;2.5981,.9975,0;2.596,-2.0076,0;3.9006,.2443,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.1842,-2.5839,0;6.683,-3.4492,0;7.3662,-3.2671,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;4.337,-2.0127,0;5.2008,-3.514,0;

Duplicates DB07561

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07561.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07561.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07561.sdf

Formula	C₁₉H₁₈N₂O₃
MW	322.36
InChIKey	RPILZQUCBKIPAZ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	4.11938
PSA	82.35
MR	92.7575
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.05203
PM7_Total_Energy_ev	-3834.50129
PM7_Electronic_Energy_ev	-26841.78309
PM7_Dipole_Debye	2.28276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.845
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	364.35
PM7_COSMO_Volue_cubic_ang	387.13
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	8.845
PM7_Energy_Gap_ev	7.988
PM7_Global_Hardness_ev	3.994
PM7_Global_Softness_ev	0.25037556334501754
PM7_Chemical_Potential_ev	-4.851
PM7_Electronigativity_ev	4.851
PM7_Back_Donation_Energy_ev	-0.9985
PM7_Electrophilicity_ev	2.9459440410615922
OPENEYE_Name	(~{Z})-2-cyano-~{N}-[4-(3-ethoxyphenyl)phenyl]-3-hydroxy-but-2-enamide
SMILES	C(#N)C(=C(C)O)C(=O)Nc1ccc(cc1)c2cccc(c2)OCC
Canonical_SMILES	CCOc1cccc(c1)c1ccc(cc1)NC(=O)/C(=C(O)/C)/C#N
InChI	1/C19H18N2O3/c1-3-24-17-6-4-5-15(11-17)14-7-9-16(10-8-14)21-19(23)18(12-20)13(2)22/h4-11,22H,3H2,1-2H3,(H,21,23)/f/h21H
InChI_3D	1S/C19H18N2O3/c1-3-24-17-6-4-5-15(11-17)14-7-9-16(10-8-14)21-19(23)18(12-20)13(2)22/h4-11,22H,3H2,1-2H3,(H,21,23)/b18-13-
AuxInfo	1/1/N:18,17,19,2,3,8,4,5,6,7,9,1,15,10,11,12,13,14,16,20,21,23,22,24/E:(7,8)(9,10)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;s2;;s4d5;s3d9s10;s6d7;d8s9;s1;w14;s14;s15;;s18;t1;s12s16;d16;s15;s13s19;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s21;s23;/rC:6.9365,-1.0165,0;-.8675,.4975,0;;1.7284,-1.0038,0;2.5981,.4975,0;2.5982,-1.5076,0;3.4679,-.0063,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;3.4724,-1.0115,0;0,2.0104,0;6.0697,-1.5152,0;6.0683,-2.5152,0;5.2044,-1.014,0;6.9336,-3.0165,0;-1.7321,4.0104,0;-.866,3.5104,0;7.8032,-.5178,0;4.3377,-1.5127,0;5.2059,-.014,0;5.2015,-3.014,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.2947,-1.2525,0;2.5981,.9975,0;2.596,-2.0076,0;3.9006,.2443,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.1842,-2.5839,0;6.683,-3.4492,0;7.3662,-3.2671,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;4.337,-2.0127,0;5.2008,-3.514,0;
Duplicates	DB07561
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07561.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07561.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07561.sdf