CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08951_s0 (8570)

Formula C₁₇H₁₅NO₃

MW 281.31

InChIKey RJMIEHBSYVWVIN-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 2.21

logP 3.1001

PSA 57.61

MR 82.8893

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.32205

PM7_Total_Energy_ev -3362.68723

PM7_Electronic_Energy_ev -22654.27526

PM7_Dipole_Debye 3.40009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.795

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 301.42

PM7_COSMO_Volue_cubic_ang 329.18

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 8.795

PM7_Energy_Gap_ev 8.044

PM7_Global_Hardness_ev 4.022

PM7_Global_Softness_ev 0.2486325211337643

PM7_Chemical_Potential_ev -4.773

PM7_Electronigativity_ev 4.773

PM7_Back_Donation_Energy_ev -1.0055

PM7_Electrophilicity_ev 2.8321144952759822

OPENEYE_Name (2~{S})-2-[4-(1-oxoisoindolin-2-yl)phenyl]propanoic acid

SMILES c1ccc2c(c1)C(=O)N(C2)c3ccc(cc3)C(C(=O)O)C

Canonical_SMILES OC(=O)[C@H](c1ccc(cc1)N1Cc2c(C1=O)cccc2)C

InChI 1/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)/f/h20H

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

AuxInfo 1/1/N:16,2,1,4,3,5,6,7,8,15,17,11,10,12,9,13,14,18,19,20,21/E:(6,7)(8,9)(20,21)/F:16,2,1,4,3,5,6,7,8,15,17,11,10,12,9,13,14,18,19,21,20/E:(6,7)(8,9)/rA:36cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;;s10;;s11s14s16;s12s13s15;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s16;s17;s21;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;5.7987,-.3652,0;5.7986,1.3698,0;4.7935,-.3652,0;4.7934,1.3698,0;1.736,-.0013,0;1.736,1.0058,0;6.2962,.5024,0;4.2858,.5023,0;2.6938,-.3126,0;9.0462,.5025,0;2.6938,1.3168,0;8.0463,-.4975,0;8.0462,.5025,0;3.2858,.5022,0;3.0028,-1.2637,0;9.5461,1.3686,0;9.5462,-.3635,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.0494,-.7978,0;6.0493,1.8025,0;4.5449,-.799,0;4.5447,1.8035,0;2.4905,1.7736,0;3.1268,1.5668,0;8.5463,-.4975,0;7.5463,-.4976,0;8.0463,-.9975,0;8.0462,1.0025,0;10.0462,-.3634,0;

Duplicates DB08951_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08951_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08951_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08951_s0.sdf

Formula	C₁₇H₁₅NO₃
MW	281.31
InChIKey	RJMIEHBSYVWVIN-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	2.21
logP	3.1001
PSA	57.61
MR	82.8893
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.32205
PM7_Total_Energy_ev	-3362.68723
PM7_Electronic_Energy_ev	-22654.27526
PM7_Dipole_Debye	3.40009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.795
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	301.42
PM7_COSMO_Volue_cubic_ang	329.18
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	8.795
PM7_Energy_Gap_ev	8.044
PM7_Global_Hardness_ev	4.022
PM7_Global_Softness_ev	0.2486325211337643
PM7_Chemical_Potential_ev	-4.773
PM7_Electronigativity_ev	4.773
PM7_Back_Donation_Energy_ev	-1.0055
PM7_Electrophilicity_ev	2.8321144952759822
OPENEYE_Name	(2~{S})-2-[4-(1-oxoisoindolin-2-yl)phenyl]propanoic acid
SMILES	c1ccc2c(c1)C(=O)N(C2)c3ccc(cc3)C(C(=O)O)C
Canonical_SMILES	OC(=O)[C@H](c1ccc(cc1)N1Cc2c(C1=O)cccc2)C
InChI	1/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m0/s1
AuxInfo	1/1/N:16,2,1,4,3,5,6,7,8,15,17,11,10,12,9,13,14,18,19,20,21/E:(6,7)(8,9)(20,21)/F:16,2,1,4,3,5,6,7,8,15,17,11,10,12,9,13,14,18,19,21,20/E:(6,7)(8,9)/rA:36cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;;s10;;s11s14s16;s12s13s15;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s16;s17;s21;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;5.7987,-.3652,0;5.7986,1.3698,0;4.7935,-.3652,0;4.7934,1.3698,0;1.736,-.0013,0;1.736,1.0058,0;6.2962,.5024,0;4.2858,.5023,0;2.6938,-.3126,0;9.0462,.5025,0;2.6938,1.3168,0;8.0463,-.4975,0;8.0462,.5025,0;3.2858,.5022,0;3.0028,-1.2637,0;9.5461,1.3686,0;9.5462,-.3635,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.0494,-.7978,0;6.0493,1.8025,0;4.5449,-.799,0;4.5447,1.8035,0;2.4905,1.7736,0;3.1268,1.5668,0;8.5463,-.4975,0;7.5463,-.4976,0;8.0463,-.9975,0;8.0462,1.0025,0;10.0462,-.3634,0;
Duplicates	DB08951_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08951_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08951_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08951_s0.sdf