CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07240 (6642)

Formula C₁₆H₁₃NO₃

MW 267.28

InChIKey LASWLEUVWJDDBA-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 2.9107

PSA 58.89

MR 75.8518

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.03756

PM7_Total_Energy_ev -3210.96864

PM7_Electronic_Energy_ev -21205.36302

PM7_Dipole_Debye 2.20057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev -1.046

PM7_COSMO_Area_square_ang 287.77

PM7_COSMO_Volue_cubic_ang 311.51

PM7_Electron_Affinity_ev 1.046

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 8.056

PM7_Global_Hardness_ev 4.028

PM7_Global_Softness_ev 0.24826216484607747

PM7_Chemical_Potential_ev -5.074

PM7_Electronigativity_ev 5.074

PM7_Back_Donation_Energy_ev -1.007

PM7_Electrophilicity_ev 3.1958138033763652

OPENEYE_Name 3-(fluoren-9-ylideneamino)oxypropanoic acid

SMILES c1ccc2c(c1)-c3ccccc3C2=NOCCC(=O)O

Canonical_SMILES OC(=O)CCON=C1c2ccccc2c2c1cccc2

InChI 1/C16H13NO3/c18-15(19)9-10-20-17-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2,(H,18,19)/f/h18H

InChI_3D 1S/C16H13NO3/c18-15(19)9-10-20-17-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2,(H,18,19)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,15,16,9,10,11,12,14,13,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(18,19)/F:1,2,3,4,5,6,7,8,15,16,9,10,11,12,14,13,17,19,18,20/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/rA:33nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11s12;;s14;s15;d13;d14;s14;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s19;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;2.4666,1.122,0;1.5944,5.6208,0;1.5958,4.6208,0;1.5971,3.6208,0;2.4652,2.122,0;2.4597,6.122,0;.7277,6.1196,0;1.5985,2.6208,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;2.0958,4.6215,0;1.0958,4.6201,0;2.0971,3.6215,0;1.0971,3.6201,0;.727,6.6196,0;

Duplicates DB07240

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07240.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07240.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07240.sdf

Formula	C₁₆H₁₃NO₃
MW	267.28
InChIKey	LASWLEUVWJDDBA-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	2.9107
PSA	58.89
MR	75.8518
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.03756
PM7_Total_Energy_ev	-3210.96864
PM7_Electronic_Energy_ev	-21205.36302
PM7_Dipole_Debye	2.20057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	-1.046
PM7_COSMO_Area_square_ang	287.77
PM7_COSMO_Volue_cubic_ang	311.51
PM7_Electron_Affinity_ev	1.046
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	8.056
PM7_Global_Hardness_ev	4.028
PM7_Global_Softness_ev	0.24826216484607747
PM7_Chemical_Potential_ev	-5.074
PM7_Electronigativity_ev	5.074
PM7_Back_Donation_Energy_ev	-1.007
PM7_Electrophilicity_ev	3.1958138033763652
OPENEYE_Name	3-(fluoren-9-ylideneamino)oxypropanoic acid
SMILES	c1ccc2c(c1)-c3ccccc3C2=NOCCC(=O)O
Canonical_SMILES	OC(=O)CCON=C1c2ccccc2c2c1cccc2
InChI	1/C16H13NO3/c18-15(19)9-10-20-17-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2,(H,18,19)/f/h18H
InChI_3D	1S/C16H13NO3/c18-15(19)9-10-20-17-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2,(H,18,19)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,15,16,9,10,11,12,14,13,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(18,19)/F:1,2,3,4,5,6,7,8,15,16,9,10,11,12,14,13,17,19,18,20/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/rA:33nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11s12;;s14;s15;d13;d14;s14;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s19;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;2.4666,1.122,0;1.5944,5.6208,0;1.5958,4.6208,0;1.5971,3.6208,0;2.4652,2.122,0;2.4597,6.122,0;.7277,6.1196,0;1.5985,2.6208,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;2.0958,4.6215,0;1.0958,4.6201,0;2.0971,3.6215,0;1.0971,3.6201,0;.727,6.6196,0;
Duplicates	DB07240
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07240.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07240.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07240.sdf