CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00991 (1164)

Formula C₁₈H₁₅NO₃

MW 293.32

InChIKey OFPXSFXSNFPTHF-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 4.0258

PSA 63.33

MR 83.7268

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.56565

PM7_Total_Energy_ev -3484.69044

PM7_Electronic_Energy_ev -24571.2199

PM7_Dipole_Debye 1.68818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.828

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 314.31

PM7_COSMO_Volue_cubic_ang 348.65

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 8.828

PM7_Energy_Gap_ev 8.202

PM7_Global_Hardness_ev 4.101

PM7_Global_Softness_ev 0.24384296513045597

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -1.02525

PM7_Electrophilicity_ev 2.724278102901731

OPENEYE_Name 3-(4,5-diphenyloxazol-2-yl)propanoic acid

SMILES c1ccc(cc1)c2c(oc(n2)CCC(=O)O)c3ccccc3

Canonical_SMILES OC(=O)CCc1nc(c(o1)c1ccccc1)c1ccccc1

InChI 1/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)/f/h20H

InChI_3D 1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,17,18,11,12,15,16,13,14,19,20,22,21/E:(3,4)(5,6)(7,8)(9,10)(20,21)/F:1,2,3,4,5,6,7,8,9,10,17,18,11,12,15,16,13,14,19,22,20,21/E:(3,4)(5,6)(7,8)(9,10)/rA:37nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12d13;;;s15;s16s17;s13d15;d16;s14s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s22;/rC:-2.2143,-3.0393,0;-3.1699,1.8811,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.429,2.5527,0;-2.9645,.9024,0;-2.0306,-1.3139,0;-.6283,-2.3356,0;-1.4728,2.2424,0;-2.0083,.5921,0;-1.0305,-1.4144,0;-1.2577,1.2606,0;;-.3065,.9519,0;1.3131,.9519,0;4.1675,1.8752,0;2.2646,1.2597,0;3.216,1.5674,0;1.0014,0,0;4.9098,1.205,0;.5007,1.5426,0;4.3767,2.853,0;-2.5088,-3.4434,0;-3.6455,2.0354,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.5338,3.0415,0;-3.3364,.5682,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.1024,2.5782,0;-1.9056,.1028,0;2.1107,1.7354,0;2.4184,.7839,0;3.3699,1.0917,0;3.0622,2.0431,0;4.8524,3.0069,0;

Duplicates DB00991

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00991.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00991.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00991.sdf

Formula	C₁₈H₁₅NO₃
MW	293.32
InChIKey	OFPXSFXSNFPTHF-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	4.0258
PSA	63.33
MR	83.7268
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.56565
PM7_Total_Energy_ev	-3484.69044
PM7_Electronic_Energy_ev	-24571.2199
PM7_Dipole_Debye	1.68818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.828
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	314.31
PM7_COSMO_Volue_cubic_ang	348.65
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	8.828
PM7_Energy_Gap_ev	8.202
PM7_Global_Hardness_ev	4.101
PM7_Global_Softness_ev	0.24384296513045597
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-1.02525
PM7_Electrophilicity_ev	2.724278102901731
OPENEYE_Name	3-(4,5-diphenyloxazol-2-yl)propanoic acid
SMILES	c1ccc(cc1)c2c(oc(n2)CCC(=O)O)c3ccccc3
Canonical_SMILES	OC(=O)CCc1nc(c(o1)c1ccccc1)c1ccccc1
InChI	1/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)/f/h20H
InChI_3D	1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,17,18,11,12,15,16,13,14,19,20,22,21/E:(3,4)(5,6)(7,8)(9,10)(20,21)/F:1,2,3,4,5,6,7,8,9,10,17,18,11,12,15,16,13,14,19,22,20,21/E:(3,4)(5,6)(7,8)(9,10)/rA:37nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12d13;;;s15;s16s17;s13d15;d16;s14s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s22;/rC:-2.2143,-3.0393,0;-3.1699,1.8811,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.429,2.5527,0;-2.9645,.9024,0;-2.0306,-1.3139,0;-.6283,-2.3356,0;-1.4728,2.2424,0;-2.0083,.5921,0;-1.0305,-1.4144,0;-1.2577,1.2606,0;;-.3065,.9519,0;1.3131,.9519,0;4.1675,1.8752,0;2.2646,1.2597,0;3.216,1.5674,0;1.0014,0,0;4.9098,1.205,0;.5007,1.5426,0;4.3767,2.853,0;-2.5088,-3.4434,0;-3.6455,2.0354,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.5338,3.0415,0;-3.3364,.5682,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.1024,2.5782,0;-1.9056,.1028,0;2.1107,1.7354,0;2.4184,.7839,0;3.3699,1.0917,0;3.0622,2.0431,0;4.8524,3.0069,0;
Duplicates	DB00991
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00991.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00991.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00991.sdf