CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07513_p0 (6966)

Formula C₁₈H₁₆ClNO₃

MW 329.78

InChIKey JMGUSOLCNQVZCT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.1357

PSA 51.47

MR 91.0477

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.47476

PM7_Total_Energy_ev -3764.62896

PM7_Electronic_Energy_ev -25936.62302

PM7_Dipole_Debye 3.91693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 350.38

PM7_COSMO_Volue_cubic_ang 379.05

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 8.363

PM7_Global_Hardness_ev 4.1815

PM7_Global_Softness_ev 0.23914863087408825

PM7_Chemical_Potential_ev -5.0935

PM7_Electronigativity_ev 5.0935

PM7_Back_Donation_Energy_ev -1.045375

PM7_Electrophilicity_ev 3.102205219418869

OPENEYE_Name 7-[(3-chlorophenyl)methoxy]-4-(methylaminomethyl)chromen-2-one

SMILES c1cc(cc(c1)Cl)COc2ccc3c(c2)oc(=O)cc3CNC

Canonical_SMILES CNCc1cc(=O)oc2c1ccc(c2)OCc1cccc(c1)Cl

InChI 1/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3

InChI_3D 1S/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3

AuxInfo 1/0/N:16,1,3,5,4,2,6,13,7,18,17,9,14,12,11,8,10,15,23,19,20,22,21/rA:39nCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s3d6;s7d8;s4d7;d5s6;;s8d13;s13;;s9;s14;s16s18;d15;s10s15;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s16;s17;s17;s18;s18;s19;/rC:-3.4574,-1.0085,0;.868,-.4978,0;-2.595,-.5021,0;;-4.3301,-.5098,0;-3.4693,.9966,0;.868,1.5138,0;1.736,-.0012,0;-2.5966,.4979,0;1.7374,1.0057,0;0,1.0057,0;-4.3405,.4953,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4617,-3.0056,0;-1.732,1.0005,0;2.5999,-1.5032,0;2.5971,-2.5032,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;-5.2088,.9915,0;-3.4544,-1.5085,0;.8677,-.9978,0;-2.1609,-.7502,0;-.4327,-.2506,0;-4.7613,-.763,0;-3.4701,1.4966,0;.8678,2.0138,0;3.9084,-.2548,0;3.7129,-2.5732,0;3.2106,-3.4379,0;3.8941,-3.2568,0;-1.9833,1.4328,0;-1.4807,.5682,0;2.0999,-1.5018,0;3.0998,-1.5046,0;2.1634,-2.752,0;

Duplicates DB07513_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07513_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07513_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07513_p0.sdf

Formula	C₁₈H₁₆ClNO₃
MW	329.78
InChIKey	JMGUSOLCNQVZCT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.1357
PSA	51.47
MR	91.0477
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.47476
PM7_Total_Energy_ev	-3764.62896
PM7_Electronic_Energy_ev	-25936.62302
PM7_Dipole_Debye	3.91693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	350.38
PM7_COSMO_Volue_cubic_ang	379.05
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	8.363
PM7_Global_Hardness_ev	4.1815
PM7_Global_Softness_ev	0.23914863087408825
PM7_Chemical_Potential_ev	-5.0935
PM7_Electronigativity_ev	5.0935
PM7_Back_Donation_Energy_ev	-1.045375
PM7_Electrophilicity_ev	3.102205219418869
OPENEYE_Name	7-[(3-chlorophenyl)methoxy]-4-(methylaminomethyl)chromen-2-one
SMILES	c1cc(cc(c1)Cl)COc2ccc3c(c2)oc(=O)cc3CNC
Canonical_SMILES	CNCc1cc(=O)oc2c1ccc(c2)OCc1cccc(c1)Cl
InChI	1/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3
InChI_3D	1S/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3
AuxInfo	1/0/N:16,1,3,5,4,2,6,13,7,18,17,9,14,12,11,8,10,15,23,19,20,22,21/rA:39nCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s3d6;s7d8;s4d7;d5s6;;s8d13;s13;;s9;s14;s16s18;d15;s10s15;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s16;s17;s17;s18;s18;s19;/rC:-3.4574,-1.0085,0;.868,-.4978,0;-2.595,-.5021,0;;-4.3301,-.5098,0;-3.4693,.9966,0;.868,1.5138,0;1.736,-.0012,0;-2.5966,.4979,0;1.7374,1.0057,0;0,1.0057,0;-4.3405,.4953,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4617,-3.0056,0;-1.732,1.0005,0;2.5999,-1.5032,0;2.5971,-2.5032,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;-5.2088,.9915,0;-3.4544,-1.5085,0;.8677,-.9978,0;-2.1609,-.7502,0;-.4327,-.2506,0;-4.7613,-.763,0;-3.4701,1.4966,0;.8678,2.0138,0;3.9084,-.2548,0;3.7129,-2.5732,0;3.2106,-3.4379,0;3.8941,-3.2568,0;-1.9833,1.4328,0;-1.4807,.5682,0;2.0999,-1.5018,0;3.0998,-1.5046,0;2.1634,-2.752,0;
Duplicates	DB07513_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07513_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07513_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07513_p0.sdf