CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07201 (6594)

Formula C₁₇H₁₅NO₃

MW 281.31

InChIKey ZHFDVDMCVXUGGF-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

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 4.04

logP 3.1567

PSA 58.89

MR 80.6588

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.60369

PM7_Total_Energy_ev -3360.94302

PM7_Electronic_Energy_ev -23168.11465

PM7_Dipole_Debye 2.01709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -1.027

PM7_COSMO_Area_square_ang 304.48

PM7_COSMO_Volue_cubic_ang 336.12

PM7_Electron_Affinity_ev 1.027

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 8.056

PM7_Global_Hardness_ev 4.028

PM7_Global_Softness_ev 0.24826216484607747

PM7_Chemical_Potential_ev -5.055

PM7_Electronigativity_ev 5.055

PM7_Back_Donation_Energy_ev -1.007

PM7_Electrophilicity_ev 3.171924652432969

OPENEYE_Name (2~{S})-3-(fluoren-9-ylideneamino)oxy-2-methyl-propanoic acid

SMILES c1ccc2c(c1)-c3ccccc3C2=NOCC(C(=O)O)C

Canonical_SMILES OC(=O)[C@H](CON=C1c2ccccc2c2c1cccc2)C

InChI 1/C17H15NO3/c1-11(17(19)20)10-21-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11H,10H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H15NO3/c1-11(17(19)20)10-21-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,8,16,17,9,10,11,12,13,14,18,19,20,21/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(19,20)/F:15,1,2,3,4,5,6,7,8,16,17,9,10,11,12,13,14,18,20,19,21/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/rA:36cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11s12;;;;s14s15s16;d13;d14;s14;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s20;/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;.5958,4.6194,0;1.5944,5.6208,0;1.5971,3.6208,0;1.5958,4.6208,0;2.4652,2.122,0;.0946,5.4848,0;.0969,3.7527,0;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;1.0944,5.6201,0;2.0944,5.6215,0;1.5937,6.1208,0;2.0971,3.6215,0;1.0971,3.6201,0;2.0958,4.6215,0;-.403,3.752,0;

Duplicates DB07201

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07201.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07201.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07201.sdf

Formula	C₁₇H₁₅NO₃
MW	281.31
InChIKey	ZHFDVDMCVXUGGF-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
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	4.04
logP	3.1567
PSA	58.89
MR	80.6588
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.60369
PM7_Total_Energy_ev	-3360.94302
PM7_Electronic_Energy_ev	-23168.11465
PM7_Dipole_Debye	2.01709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-1.027
PM7_COSMO_Area_square_ang	304.48
PM7_COSMO_Volue_cubic_ang	336.12
PM7_Electron_Affinity_ev	1.027
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	8.056
PM7_Global_Hardness_ev	4.028
PM7_Global_Softness_ev	0.24826216484607747
PM7_Chemical_Potential_ev	-5.055
PM7_Electronigativity_ev	5.055
PM7_Back_Donation_Energy_ev	-1.007
PM7_Electrophilicity_ev	3.171924652432969
OPENEYE_Name	(2~{S})-3-(fluoren-9-ylideneamino)oxy-2-methyl-propanoic acid
SMILES	c1ccc2c(c1)-c3ccccc3C2=NOCC(C(=O)O)C
Canonical_SMILES	OC(=O)[C@H](CON=C1c2ccccc2c2c1cccc2)C
InChI	1/C17H15NO3/c1-11(17(19)20)10-21-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11H,10H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H15NO3/c1-11(17(19)20)10-21-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,8,16,17,9,10,11,12,13,14,18,19,20,21/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(19,20)/F:15,1,2,3,4,5,6,7,8,16,17,9,10,11,12,13,14,18,20,19,21/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/rA:36cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11s12;;;;s14s15s16;d13;d14;s14;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s20;/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;.5958,4.6194,0;1.5944,5.6208,0;1.5971,3.6208,0;1.5958,4.6208,0;2.4652,2.122,0;.0946,5.4848,0;.0969,3.7527,0;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;1.0944,5.6201,0;2.0944,5.6215,0;1.5937,6.1208,0;2.0971,3.6215,0;1.0971,3.6201,0;2.0958,4.6215,0;-.403,3.752,0;
Duplicates	DB07201
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07201.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07201.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07201.sdf