CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110298_p7 (11129)

Formula C₂₂H₂₇N₂O₂

MW 351.47

InChIKey ABYLWTIWGBIVQQ-KJQKIAHBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 2.4958

PSA 41.82

MR 109.011

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.00049

PM7_Total_Energy_ev -4023.14319

PM7_Electronic_Energy_ev -31802.88438

PM7_Dipole_Debye 16.85063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.045

PM7_LUMO_Energy_ev -3.901

PM7_COSMO_Area_square_ang 405.36

PM7_COSMO_Volue_cubic_ang 457.74

PM7_Electron_Affinity_ev 3.901

PM7_Ionization_Energy_ev 12.045

PM7_Energy_Gap_ev 8.144

PM7_Global_Hardness_ev 4.072

PM7_Global_Softness_ev 0.2455795677799607

PM7_Chemical_Potential_ev -7.973

PM7_Electronigativity_ev 7.973

PM7_Back_Donation_Energy_ev -1.018

PM7_Electrophilicity_ev 7.805590496070727

OPENEYE_Name (~{S})-benzyl-[5-(1,3-dioxoisoindolin-2-yl)pentyl]-ethyl-ammonium

SMILES c1ccc(cc1)C[NH+](CC)CCCCCN2C(=O)c3ccccc3C2=O

Canonical_SMILES CC[N@H+](Cc1ccccc1)CCCCCN1C(=O)c2c(C1=O)cccc2

InChI 1/C22H26N2O2/c1-2-23(17-18-11-5-3-6-12-18)15-9-4-10-16-24-21(25)19-13-7-8-14-20(19)22(24)26/h3,5-8,11-14H,2,4,9-10,15-17H2,1H3/p+1/fC22H27N2O2/h23H/q+1

InChI_3D 1S/C22H26N2O2/c1-2-23(17-18-11-5-3-6-12-18)15-9-4-10-16-24-21(25)19-13-7-8-14-20(19)22(24)26/h3,5-8,11-14H,2,4,9-10,15-17H2,1H3/p+1

AuxInfo 1/1/N:15,21,1,17,4,5,2,3,19,18,8,9,6,7,22,20,16,12,10,11,13,14,24,23,25,26/E:(5,6)(7,8)(11,12)(13,14)(19,20)(21,22)(25,26)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;;s12;;s17;s17;s18;s15;s19;s13s14s20;s16s21s22;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:10.296,2.4968,0;;0,-1.0058,0;9.7985,3.3643,0;9.7986,1.6293,0;.868,.5079,0;.868,-1.5037,0;8.7933,3.3642,0;8.7934,1.6292,0;1.736,0,0;1.736,-1.0071,0;8.2856,2.4967,0;2.6938,.311,0;2.6938,-1.3184,0;6.2855,4.4966,0;7.2856,2.4966,0;6.2858,-.5034,0;5.2858,-.5035,0;6.2857,.4966,0;4.2858,-.5035,0;6.2856,3.4966,0;6.2857,1.4966,0;3.2858,-.5036,0;6.2856,2.4966,0;3.0029,1.262,0;3.0028,-2.2695,0;10.796,2.4968,0;-.4337,.2487,0;-.4327,-1.2564,0;10.0491,3.7969,0;10.0492,1.1966,0;.868,1.0079,0;.8677,-2.0037,0;8.5445,3.798,0;8.5447,1.1955,0;6.7855,4.4966,0;5.7855,4.4965,0;6.2855,4.9966,0;7.2856,2.9966,0;7.2857,1.9966,0;6.7858,-.5034,0;6.2858,-1.0034,0;5.2858,-.0035,0;5.2858,-1.0035,0;6.7857,.4966,0;5.7857,.4965,0;4.2858,-.0035,0;4.2858,-1.0035,0;5.7856,3.4965,0;6.7856,3.4966,0;6.7857,1.4966,0;5.7857,1.4965,0;5.7856,2.4965,0;

Duplicates CHEMBL110298_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110298_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110298_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110298_p7.sdf

Formula	C₂₂H₂₇N₂O₂
MW	351.47
InChIKey	ABYLWTIWGBIVQQ-KJQKIAHBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	2.4958
PSA	41.82
MR	109.011
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.00049
PM7_Total_Energy_ev	-4023.14319
PM7_Electronic_Energy_ev	-31802.88438
PM7_Dipole_Debye	16.85063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.045
PM7_LUMO_Energy_ev	-3.901
PM7_COSMO_Area_square_ang	405.36
PM7_COSMO_Volue_cubic_ang	457.74
PM7_Electron_Affinity_ev	3.901
PM7_Ionization_Energy_ev	12.045
PM7_Energy_Gap_ev	8.144
PM7_Global_Hardness_ev	4.072
PM7_Global_Softness_ev	0.2455795677799607
PM7_Chemical_Potential_ev	-7.973
PM7_Electronigativity_ev	7.973
PM7_Back_Donation_Energy_ev	-1.018
PM7_Electrophilicity_ev	7.805590496070727
OPENEYE_Name	(~{S})-benzyl-[5-(1,3-dioxoisoindolin-2-yl)pentyl]-ethyl-ammonium
SMILES	c1ccc(cc1)C[NH+](CC)CCCCCN2C(=O)c3ccccc3C2=O
Canonical_SMILES	CC[N@H+](Cc1ccccc1)CCCCCN1C(=O)c2c(C1=O)cccc2
InChI	1/C22H26N2O2/c1-2-23(17-18-11-5-3-6-12-18)15-9-4-10-16-24-21(25)19-13-7-8-14-20(19)22(24)26/h3,5-8,11-14H,2,4,9-10,15-17H2,1H3/p+1/fC22H27N2O2/h23H/q+1
InChI_3D	1S/C22H26N2O2/c1-2-23(17-18-11-5-3-6-12-18)15-9-4-10-16-24-21(25)19-13-7-8-14-20(19)22(24)26/h3,5-8,11-14H,2,4,9-10,15-17H2,1H3/p+1
AuxInfo	1/1/N:15,21,1,17,4,5,2,3,19,18,8,9,6,7,22,20,16,12,10,11,13,14,24,23,25,26/E:(5,6)(7,8)(11,12)(13,14)(19,20)(21,22)(25,26)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;;s12;;s17;s17;s18;s15;s19;s13s14s20;s16s21s22;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:10.296,2.4968,0;;0,-1.0058,0;9.7985,3.3643,0;9.7986,1.6293,0;.868,.5079,0;.868,-1.5037,0;8.7933,3.3642,0;8.7934,1.6292,0;1.736,0,0;1.736,-1.0071,0;8.2856,2.4967,0;2.6938,.311,0;2.6938,-1.3184,0;6.2855,4.4966,0;7.2856,2.4966,0;6.2858,-.5034,0;5.2858,-.5035,0;6.2857,.4966,0;4.2858,-.5035,0;6.2856,3.4966,0;6.2857,1.4966,0;3.2858,-.5036,0;6.2856,2.4966,0;3.0029,1.262,0;3.0028,-2.2695,0;10.796,2.4968,0;-.4337,.2487,0;-.4327,-1.2564,0;10.0491,3.7969,0;10.0492,1.1966,0;.868,1.0079,0;.8677,-2.0037,0;8.5445,3.798,0;8.5447,1.1955,0;6.7855,4.4966,0;5.7855,4.4965,0;6.2855,4.9966,0;7.2856,2.9966,0;7.2857,1.9966,0;6.7858,-.5034,0;6.2858,-1.0034,0;5.2858,-.0035,0;5.2858,-1.0035,0;6.7857,.4966,0;5.7857,.4965,0;4.2858,-.0035,0;4.2858,-1.0035,0;5.7856,3.4965,0;6.7856,3.4966,0;6.7857,1.4966,0;5.7857,1.4965,0;5.7856,2.4965,0;
Duplicates	CHEMBL110298_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110298_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110298_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110298_p7.sdf