CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06922 (6251)

Formula C₂₂H₁₅NO₆

MW 389.36

InChIKey CZNPWASYMRBJCX-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.7678

PSA 111.98

MR 107.059

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.7699

PM7_Total_Energy_ev -4862.30747

PM7_Electronic_Energy_ev -38543.34502

PM7_Dipole_Debye 1.69914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -1.981

PM7_COSMO_Area_square_ang 363.73

PM7_COSMO_Volue_cubic_ang 438.77

PM7_Electron_Affinity_ev 1.981

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 6.827

PM7_Global_Hardness_ev 3.4135

PM7_Global_Softness_ev 0.29295444558371175

PM7_Chemical_Potential_ev -5.3945

PM7_Electronigativity_ev 5.3945

PM7_Back_Donation_Energy_ev -0.853375

PM7_Electrophilicity_ev 4.26257950051267

OPENEYE_Name 2-[(1~{R})-1-carboxy-2-(1-naphthyl)ethyl]-1,3-dioxo-isoindoline-5-carboxylic acid

SMILES c1ccc2c(c1)cccc2CC(C(=O)O)N3C(=O)c4ccc(cc4C3=O)C(=O)O

Canonical_SMILES OC(=O)c1ccc2c(c1)C(=O)N(C2=O)[C@@H](C(=O)O)Cc1cccc2c1cccc2

InChI 1/C22H15NO6/c24-19-16-9-8-14(21(26)27)10-17(16)20(25)23(19)18(22(28)29)11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10,18H,11H2,(H,26,27)(H,28,29)/f/h26,28H

InChI_3D 1S/C22H15NO6/c24-19-16-9-8-14(21(26)27)10-17(16)20(25)23(19)18(22(28)29)11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10,18H,11H2,(H,26,27)(H,28,29)/t18-/m1/s1

AuxInfo 1/1/N:1,2,3,4,6,9,5,8,7,10,21,11,16,15,12,13,14,22,17,18,19,20,23,24,25,26,28,27,29/E:(26,27)(28,29)/F:1,2,3,4,6,9,5,8,7,10,21,11,16,15,12,13,14,22,17,18,19,20,23,24,25,28,26,29,27/rA:44cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;;d4s6;d5s11;s7;s10d13;s8d10;d9s12;s13;s14;s15;;s16;s20s21;s17s18s22;d17;d18;d19;d20;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s28;s29;/rC:8.5414,-3.1085,0;7.5357,-3.1059,0;8.5483,.3663,0;9.0415,-2.2419,0;7.0302,-2.2367,0;9.0471,-.506,0;.868,.5079,0;;7.5426,.3676,0;.868,-1.5037,0;8.5459,-1.3714,0;7.5402,-1.3701,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;7.0358,-.5034,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;5.0357,.4965,0;6.0358,-.5034,0;5.0358,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;4.1697,.9965,0;-.8639,-2.507,0;5.9017,.9966,0;8.7909,-3.5418,0;7.2858,-3.539,0;8.7995,.7986,0;9.5415,-2.2434,0;6.5302,-2.2354,0;9.5471,-.5074,0;.868,1.0079,0;-.4337,.2487,0;7.2936,.8012,0;.8677,-2.0037,0;6.0358,-1.0034,0;6.0358,-.0034,0;5.0358,-1.0035,0;-1.2966,-2.7576,0;5.9017,1.4966,0;

Duplicates DB06922

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06922.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06922.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06922.sdf

Formula	C₂₂H₁₅NO₆
MW	389.36
InChIKey	CZNPWASYMRBJCX-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.7678
PSA	111.98
MR	107.059
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.7699
PM7_Total_Energy_ev	-4862.30747
PM7_Electronic_Energy_ev	-38543.34502
PM7_Dipole_Debye	1.69914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-1.981
PM7_COSMO_Area_square_ang	363.73
PM7_COSMO_Volue_cubic_ang	438.77
PM7_Electron_Affinity_ev	1.981
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	6.827
PM7_Global_Hardness_ev	3.4135
PM7_Global_Softness_ev	0.29295444558371175
PM7_Chemical_Potential_ev	-5.3945
PM7_Electronigativity_ev	5.3945
PM7_Back_Donation_Energy_ev	-0.853375
PM7_Electrophilicity_ev	4.26257950051267
OPENEYE_Name	2-[(1~{R})-1-carboxy-2-(1-naphthyl)ethyl]-1,3-dioxo-isoindoline-5-carboxylic acid
SMILES	c1ccc2c(c1)cccc2CC(C(=O)O)N3C(=O)c4ccc(cc4C3=O)C(=O)O
Canonical_SMILES	OC(=O)c1ccc2c(c1)C(=O)N(C2=O)[C@@H](C(=O)O)Cc1cccc2c1cccc2
InChI	1/C22H15NO6/c24-19-16-9-8-14(21(26)27)10-17(16)20(25)23(19)18(22(28)29)11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10,18H,11H2,(H,26,27)(H,28,29)/f/h26,28H
InChI_3D	1S/C22H15NO6/c24-19-16-9-8-14(21(26)27)10-17(16)20(25)23(19)18(22(28)29)11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10,18H,11H2,(H,26,27)(H,28,29)/t18-/m1/s1
AuxInfo	1/1/N:1,2,3,4,6,9,5,8,7,10,21,11,16,15,12,13,14,22,17,18,19,20,23,24,25,26,28,27,29/E:(26,27)(28,29)/F:1,2,3,4,6,9,5,8,7,10,21,11,16,15,12,13,14,22,17,18,19,20,23,24,25,28,26,29,27/rA:44cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;;d4s6;d5s11;s7;s10d13;s8d10;d9s12;s13;s14;s15;;s16;s20s21;s17s18s22;d17;d18;d19;d20;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s28;s29;/rC:8.5414,-3.1085,0;7.5357,-3.1059,0;8.5483,.3663,0;9.0415,-2.2419,0;7.0302,-2.2367,0;9.0471,-.506,0;.868,.5079,0;;7.5426,.3676,0;.868,-1.5037,0;8.5459,-1.3714,0;7.5402,-1.3701,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;7.0358,-.5034,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;5.0357,.4965,0;6.0358,-.5034,0;5.0358,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;4.1697,.9965,0;-.8639,-2.507,0;5.9017,.9966,0;8.7909,-3.5418,0;7.2858,-3.539,0;8.7995,.7986,0;9.5415,-2.2434,0;6.5302,-2.2354,0;9.5471,-.5074,0;.868,1.0079,0;-.4337,.2487,0;7.2936,.8012,0;.8677,-2.0037,0;6.0358,-1.0034,0;6.0358,-.0034,0;5.0358,-1.0035,0;-1.2966,-2.7576,0;5.9017,1.4966,0;
Duplicates	DB06922
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06922.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06922.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06922.sdf