CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07513_p7 (6967)

Formula C₁₈H₁₇ClNO₃

MW 330.79

InChIKey JMGUSOLCNQVZCT-BECJXZRWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 2.7186

PSA 56.05

MR 92.3054

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.47826

PM7_Total_Energy_ev -3771.35664

PM7_Electronic_Energy_ev -26310.4763

PM7_Dipole_Debye 22.62645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.554

PM7_LUMO_Energy_ev -4.781

PM7_COSMO_Area_square_ang 352.28

PM7_COSMO_Volue_cubic_ang 381.89

PM7_Electron_Affinity_ev 4.781

PM7_Ionization_Energy_ev 11.554

PM7_Energy_Gap_ev 6.773

PM7_Global_Hardness_ev 3.3865

PM7_Global_Softness_ev 0.2952901225454009

PM7_Chemical_Potential_ev -8.1675

PM7_Electronigativity_ev 8.1675

PM7_Back_Donation_Energy_ev -0.846625

PM7_Electrophilicity_ev 9.849115052413996

OPENEYE_Name [7-[(3-chlorophenyl)methoxy]-2-oxo-chromen-4-yl]methyl-methyl-ammonium

SMILES c1cc(cc(c1)Cl)COc2ccc3c(c2)oc(=O)cc3C[NH2+]C

Canonical_SMILES C[NH2+]Cc1cc(=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/p+1/fC18H17ClNO3/h20H/q+1

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/p+1

AuxInfo 1/1/N:16,1,3,5,4,2,6,13,7,18,17,9,14,12,11,8,10,15,23,19,20,22,21/F:m/rA:40nCCCCCCCCCCCCCCCCCCN+OOOClHHHHHHHHHHHHHHHHH/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;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;2.5944,-3.5032,0;-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;2.0944,-3.5018,0;3.0943,-3.5046,0;2.593,-4.0032,0;-1.9833,1.4328,0;-1.4807,.5682,0;3.0998,-1.5046,0;2.0999,-1.5018,0;3.0971,-2.5046,0;2.0971,-2.5018,0;

Duplicates DB07513_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07513_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07513_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07513_p7.sdf

Formula	C₁₈H₁₇ClNO₃
MW	330.79
InChIKey	JMGUSOLCNQVZCT-BECJXZRWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	2.7186
PSA	56.05
MR	92.3054
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.47826
PM7_Total_Energy_ev	-3771.35664
PM7_Electronic_Energy_ev	-26310.4763
PM7_Dipole_Debye	22.62645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.554
PM7_LUMO_Energy_ev	-4.781
PM7_COSMO_Area_square_ang	352.28
PM7_COSMO_Volue_cubic_ang	381.89
PM7_Electron_Affinity_ev	4.781
PM7_Ionization_Energy_ev	11.554
PM7_Energy_Gap_ev	6.773
PM7_Global_Hardness_ev	3.3865
PM7_Global_Softness_ev	0.2952901225454009
PM7_Chemical_Potential_ev	-8.1675
PM7_Electronigativity_ev	8.1675
PM7_Back_Donation_Energy_ev	-0.846625
PM7_Electrophilicity_ev	9.849115052413996
OPENEYE_Name	[7-[(3-chlorophenyl)methoxy]-2-oxo-chromen-4-yl]methyl-methyl-ammonium
SMILES	c1cc(cc(c1)Cl)COc2ccc3c(c2)oc(=O)cc3C[NH2+]C
Canonical_SMILES	C[NH2+]Cc1cc(=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/p+1/fC18H17ClNO3/h20H/q+1
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/p+1
AuxInfo	1/1/N:16,1,3,5,4,2,6,13,7,18,17,9,14,12,11,8,10,15,23,19,20,22,21/F:m/rA:40nCCCCCCCCCCCCCCCCCCN+OOOClHHHHHHHHHHHHHHHHH/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;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;2.5944,-3.5032,0;-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;2.0944,-3.5018,0;3.0943,-3.5046,0;2.593,-4.0032,0;-1.9833,1.4328,0;-1.4807,.5682,0;3.0998,-1.5046,0;2.0999,-1.5018,0;3.0971,-2.5046,0;2.0971,-2.5018,0;
Duplicates	DB07513_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07513_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07513_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07513_p7.sdf