CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07512 (6965)

Formula C₁₇H₁₁ClO₄

MW 314.72

InChIKey ZOCADHRNWNJARU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 3.8379

PSA 56.51

MR 83.8605

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.88141

PM7_Total_Energy_ev -3682.96962

PM7_Electronic_Energy_ev -23528.42252

PM7_Dipole_Debye 2.13105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.542

PM7_LUMO_Energy_ev -1.667

PM7_COSMO_Area_square_ang 321.13

PM7_COSMO_Volue_cubic_ang 344.06

PM7_Electron_Affinity_ev 1.667

PM7_Ionization_Energy_ev 9.542

PM7_Energy_Gap_ev 7.875

PM7_Global_Hardness_ev 3.9375

PM7_Global_Softness_ev 0.25396825396825395

PM7_Chemical_Potential_ev -5.6045

PM7_Electronigativity_ev 5.6045

PM7_Back_Donation_Energy_ev -0.984375

PM7_Electrophilicity_ev 3.9886247936507937

OPENEYE_Name 7-[(3-chlorophenyl)methoxy]-2-oxo-chromene-4-carbaldehyde

SMILES c1cc(cc(c1)Cl)COc2ccc3c(c2)oc(=O)cc3C=O

Canonical_SMILES O=Cc1cc(=O)oc2c1ccc(c2)OCc1cccc(c1)Cl

InChI 1/C17H11ClO4/c18-13-3-1-2-11(6-13)10-21-14-4-5-15-12(9-19)7-17(20)22-16(15)8-14/h1-9H,10H2

InChI_3D 1S/C17H11ClO4/c18-13-3-1-2-11(6-13)10-21-14-4-5-15-12(9-19)7-17(20)22-16(15)8-14/h1-9H,10H2

AuxInfo 1/0/N:1,3,5,4,2,6,13,7,16,17,9,14,12,11,8,10,15,22,19,18,21,20/rA:33nCCCCCCCCCCCCCCCCCOOOOClHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s3d6;s7d8;s4d7;d5s6;;s8d13;s13;s14;s9;d15;d16;s10s15;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s13;s16;s17;s17;/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;2.5999,-1.5032,0;-1.732,1.0005,0;4.3446,1.5014,0;1.7325,-2.0008,0;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;3.0322,-1.7544,0;-1.9833,1.4328,0;-1.4807,.5682,0;

Duplicates DB07512

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07512.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07512.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07512.sdf

Formula	C₁₇H₁₁ClO₄
MW	314.72
InChIKey	ZOCADHRNWNJARU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	3.8379
PSA	56.51
MR	83.8605
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.88141
PM7_Total_Energy_ev	-3682.96962
PM7_Electronic_Energy_ev	-23528.42252
PM7_Dipole_Debye	2.13105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.542
PM7_LUMO_Energy_ev	-1.667
PM7_COSMO_Area_square_ang	321.13
PM7_COSMO_Volue_cubic_ang	344.06
PM7_Electron_Affinity_ev	1.667
PM7_Ionization_Energy_ev	9.542
PM7_Energy_Gap_ev	7.875
PM7_Global_Hardness_ev	3.9375
PM7_Global_Softness_ev	0.25396825396825395
PM7_Chemical_Potential_ev	-5.6045
PM7_Electronigativity_ev	5.6045
PM7_Back_Donation_Energy_ev	-0.984375
PM7_Electrophilicity_ev	3.9886247936507937
OPENEYE_Name	7-[(3-chlorophenyl)methoxy]-2-oxo-chromene-4-carbaldehyde
SMILES	c1cc(cc(c1)Cl)COc2ccc3c(c2)oc(=O)cc3C=O
Canonical_SMILES	O=Cc1cc(=O)oc2c1ccc(c2)OCc1cccc(c1)Cl
InChI	1/C17H11ClO4/c18-13-3-1-2-11(6-13)10-21-14-4-5-15-12(9-19)7-17(20)22-16(15)8-14/h1-9H,10H2
InChI_3D	1S/C17H11ClO4/c18-13-3-1-2-11(6-13)10-21-14-4-5-15-12(9-19)7-17(20)22-16(15)8-14/h1-9H,10H2
AuxInfo	1/0/N:1,3,5,4,2,6,13,7,16,17,9,14,12,11,8,10,15,22,19,18,21,20/rA:33nCCCCCCCCCCCCCCCCCOOOOClHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s3d6;s7d8;s4d7;d5s6;;s8d13;s13;s14;s9;d15;d16;s10s15;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s13;s16;s17;s17;/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;2.5999,-1.5032,0;-1.732,1.0005,0;4.3446,1.5014,0;1.7325,-2.0008,0;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;3.0322,-1.7544,0;-1.9833,1.4328,0;-1.4807,.5682,0;
Duplicates	DB07512
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07512.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07512.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07512.sdf