CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108735_s0_p0 (9355)

Formula C₂₀H₁₉NO₅

MW 353.37

InChIKey PEXNVLBTVVVKBD-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.44

logP 3.3733

PSA 109.85

MR 93.755

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.042

PM7_Total_Energy_ev -4375.12907

PM7_Electronic_Energy_ev -35172.44499

PM7_Dipole_Debye 2.41555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -0.13

PM7_COSMO_Area_square_ang 336.23

PM7_COSMO_Volue_cubic_ang 417.1

PM7_Electron_Affinity_ev 0.13

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 8.76

PM7_Global_Hardness_ev 4.38

PM7_Global_Softness_ev 0.228310502283105

PM7_Chemical_Potential_ev -4.51

PM7_Electronigativity_ev 4.51

PM7_Back_Donation_Energy_ev -1.095

PM7_Electrophilicity_ev 2.3219292237442923

OPENEYE_Name (1~{S},2~{S},3~{S})-2-[(~{S})-amino(carboxy)methyl]-3-(9~{H}-xanthen-9-ylmethyl)cyclopropanecarboxylic acid

SMILES c1ccc2c(c1)C(c3ccccc3O2)CC4C(C4C(C(=O)O)N)C(=O)O

Canonical_SMILES OC(=O)[C@H]([C@@H]1[C@H]([C@H]1CC1c2ccccc2Oc2c1cccc2)C(=O)O)N

InChI 1/C20H19NO5/c21-18(20(24)25)16-13(17(16)19(22)23)9-12-10-5-1-3-7-14(10)26-15-8-4-2-6-11(12)15/h1-8,12-13,16-18H,9,21H2,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C20H19NO5/c21-18(20(24)25)16-13(17(16)19(22)23)9-12-10-5-1-3-7-14(10)26-15-8-4-2-6-11(12)15/h1-8,12-13,16-18H,9,21H2,(H,22,23)(H,24,25)/t13-,16-,17-,18-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,19,9,10,15,17,11,12,18,16,20,13,14,21,22,25,23,26,24/E:(1,2)(3,4)(5,6)(7,8)(10,11)(14,15)(22,23)(24,25)/F:1,2,3,4,5,6,7,8,19,9,10,15,17,11,12,18,16,20,13,14,21,25,22,26,23,24/E:(1,2)(3,4)(5,6)(7,8)(10,11)(14,15)/rA:45cCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s9s10;s13;s16;s16s17;s15s17;s14s18;s20;d13;d14;s11s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s19;s19;s20;s21;s21;s25;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.5047,3.3662,0;2.3947,5.965,0;2.6012,.5067,0;.4792,3.5447,0;.8255,2.6066,0;1.4669,3.3763,0;1.9555,1.2703,0;2.0573,5.0236,0;2.9987,4.6862,0;-1.1512,4.1291,0;3.3787,6.1435,0;2.6038,-1.5046,0;-.8421,2.4249,0;1.7482,6.7279,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.922,.8902,0;.4766,4.0447,0;.3935,2.3548,0;1.9009,3.1281,0;1.5737,.9474,0;2.3373,1.5931,0;1.5867,5.1924,0;3.3801,5.0095,0;3.0879,4.1943,0;-1.3341,2.3356,0;1.9169,7.1986,0;

Duplicates CHEMBL108735_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108735_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108735_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108735_s0_p0.sdf

Formula	C₂₀H₁₉NO₅
MW	353.37
InChIKey	PEXNVLBTVVVKBD-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.44
logP	3.3733
PSA	109.85
MR	93.755
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.042
PM7_Total_Energy_ev	-4375.12907
PM7_Electronic_Energy_ev	-35172.44499
PM7_Dipole_Debye	2.41555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-0.13
PM7_COSMO_Area_square_ang	336.23
PM7_COSMO_Volue_cubic_ang	417.1
PM7_Electron_Affinity_ev	0.13
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	8.76
PM7_Global_Hardness_ev	4.38
PM7_Global_Softness_ev	0.228310502283105
PM7_Chemical_Potential_ev	-4.51
PM7_Electronigativity_ev	4.51
PM7_Back_Donation_Energy_ev	-1.095
PM7_Electrophilicity_ev	2.3219292237442923
OPENEYE_Name	(1~{S},2~{S},3~{S})-2-[(~{S})-amino(carboxy)methyl]-3-(9~{H}-xanthen-9-ylmethyl)cyclopropanecarboxylic acid
SMILES	c1ccc2c(c1)C(c3ccccc3O2)CC4C(C4C(C(=O)O)N)C(=O)O
Canonical_SMILES	OC(=O)[C@H]([C@@H]1[C@H]([C@H]1CC1c2ccccc2Oc2c1cccc2)C(=O)O)N
InChI	1/C20H19NO5/c21-18(20(24)25)16-13(17(16)19(22)23)9-12-10-5-1-3-7-14(10)26-15-8-4-2-6-11(12)15/h1-8,12-13,16-18H,9,21H2,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C20H19NO5/c21-18(20(24)25)16-13(17(16)19(22)23)9-12-10-5-1-3-7-14(10)26-15-8-4-2-6-11(12)15/h1-8,12-13,16-18H,9,21H2,(H,22,23)(H,24,25)/t13-,16-,17-,18-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,19,9,10,15,17,11,12,18,16,20,13,14,21,22,25,23,26,24/E:(1,2)(3,4)(5,6)(7,8)(10,11)(14,15)(22,23)(24,25)/F:1,2,3,4,5,6,7,8,19,9,10,15,17,11,12,18,16,20,13,14,21,25,22,26,23,24/E:(1,2)(3,4)(5,6)(7,8)(10,11)(14,15)/rA:45cCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s9s10;s13;s16;s16s17;s15s17;s14s18;s20;d13;d14;s11s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s19;s19;s20;s21;s21;s25;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.5047,3.3662,0;2.3947,5.965,0;2.6012,.5067,0;.4792,3.5447,0;.8255,2.6066,0;1.4669,3.3763,0;1.9555,1.2703,0;2.0573,5.0236,0;2.9987,4.6862,0;-1.1512,4.1291,0;3.3787,6.1435,0;2.6038,-1.5046,0;-.8421,2.4249,0;1.7482,6.7279,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.922,.8902,0;.4766,4.0447,0;.3935,2.3548,0;1.9009,3.1281,0;1.5737,.9474,0;2.3373,1.5931,0;1.5867,5.1924,0;3.3801,5.0095,0;3.0879,4.1943,0;-1.3341,2.3356,0;1.9169,7.1986,0;
Duplicates	CHEMBL108735_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108735_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108735_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108735_s0_p0.sdf