CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12545_s0 (10313)

Formula C₁₈H₁₇NO₃

MW 295.34

InChIKey AYDXAULLCROVIT-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

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 2.71

logP 3.4902

PSA 57.61

MR 87.6963

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.37615

PM7_Total_Energy_ev -3512.62534

PM7_Electronic_Energy_ev -24653.53379

PM7_Dipole_Debye 3.30998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 318.56

PM7_COSMO_Volue_cubic_ang 355.38

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -4.7655

PM7_Electronigativity_ev 4.7655

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 2.827087047180381

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

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

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

InChI 1/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)/t15-/m0/s1

AuxInfo 1/1/N:16,17,2,1,4,3,5,6,7,8,15,11,10,12,18,9,13,14,19,20,21,22/E:(7,8)(9,10)(21,22)/F:16,17,2,1,4,3,5,6,7,8,15,11,10,12,18,9,13,14,19,20,22,21/E:(7,8)(9,10)/rA:39cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;;s10;;s16;s11s14s17;s12s13s15;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s16;s17;s17;s18;s22;/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;8.2962,.5025,0;2.6938,1.3168,0;7.2961,2.5024,0;7.2961,1.5024,0;7.2962,.5024,0;3.2858,.5022,0;3.0028,-1.2637,0;8.7961,1.3685,0;8.7962,-.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;6.7961,2.5024,0;7.7961,2.5025,0;7.2961,3.0024,0;7.7961,1.5025,0;6.7961,1.5024,0;7.2962,.0024,0;9.2962,-.3635,0;

Duplicates DB12545_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12545_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12545_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12545_s0.sdf

Formula	C₁₈H₁₇NO₃
MW	295.34
InChIKey	AYDXAULLCROVIT-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
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	2.71
logP	3.4902
PSA	57.61
MR	87.6963
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.37615
PM7_Total_Energy_ev	-3512.62534
PM7_Electronic_Energy_ev	-24653.53379
PM7_Dipole_Debye	3.30998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	318.56
PM7_COSMO_Volue_cubic_ang	355.38
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-4.7655
PM7_Electronigativity_ev	4.7655
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	2.827087047180381
OPENEYE_Name	(2~{S})-2-[4-(1-oxoisoindolin-2-yl)phenyl]butanoic acid
SMILES	c1ccc2c(c1)C(=O)N(C2)c3ccc(cc3)C(C(=O)O)CC
Canonical_SMILES	CC[C@@H](c1ccc(cc1)N1Cc2c(C1=O)cccc2)C(=O)O
InChI	1/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)/t15-/m0/s1
AuxInfo	1/1/N:16,17,2,1,4,3,5,6,7,8,15,11,10,12,18,9,13,14,19,20,21,22/E:(7,8)(9,10)(21,22)/F:16,17,2,1,4,3,5,6,7,8,15,11,10,12,18,9,13,14,19,20,22,21/E:(7,8)(9,10)/rA:39cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;;s10;;s16;s11s14s17;s12s13s15;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s16;s17;s17;s18;s22;/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;8.2962,.5025,0;2.6938,1.3168,0;7.2961,2.5024,0;7.2961,1.5024,0;7.2962,.5024,0;3.2858,.5022,0;3.0028,-1.2637,0;8.7961,1.3685,0;8.7962,-.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;6.7961,2.5024,0;7.7961,2.5025,0;7.2961,3.0024,0;7.7961,1.5025,0;6.7961,1.5024,0;7.2962,.0024,0;9.2962,-.3635,0;
Duplicates	DB12545_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12545_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12545_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12545_s0.sdf