CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107110_p0_t1 (7558)

Formula C₂₄H₃₀N₃O₆

MW 456.52

InChIKey ODBWMWPTKWDFGF-KSFCJQSKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 2.9444

PSA 106.1

MR 130.817

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.49901

PM7_Total_Energy_ev -5673.24248

PM7_Electronic_Energy_ev -55245.0376

PM7_Dipole_Debye 14.24032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.044

PM7_LUMO_Energy_ev -4.264

PM7_COSMO_Area_square_ang 404.78

PM7_COSMO_Volue_cubic_ang 570.88

PM7_Electron_Affinity_ev 4.264

PM7_Ionization_Energy_ev 12.044

PM7_Energy_Gap_ev 7.78

PM7_Global_Hardness_ev 3.89

PM7_Global_Softness_ev 0.2570694087403599

PM7_Chemical_Potential_ev -8.154

PM7_Electronigativity_ev 8.154

PM7_Back_Donation_Energy_ev -0.9725

PM7_Electrophilicity_ev 8.545978920308483

OPENEYE_Name (~{R})-(2,3-dimethoxyphenyl)methyl-ethyl-[5-(5-nitro-1,3-dioxo-isoindolin-2-yl)pentyl]ammonium

SMILES c1cc(c(c(c1)OC)OC)C[NH+](CC)CCCCCN2C(=O)c3ccc(cc3C2=O)N(=O)=O

Canonical_SMILES CC[N@@H+](Cc1cccc(c1OC)OC)CCCCCN1C(=O)c2c(C1=O)cc(cc2)N(=O)=O

InChI 1/C24H29N3O6/c1-4-25(16-17-9-8-10-21(32-2)22(17)33-3)13-6-5-7-14-26-23(28)19-12-11-18(27(30)31)15-20(19)24(26)29/h8-12,15H,4-7,13-14,16H2,1-3H3/p+1/fC24H30N3O6/h25H/q+1

InChI_3D 1S/C24H29N3O6/c1-4-25(16-17-9-8-10-21(32-2)22(17)33-3)13-6-5-7-14-26-23(28)19-12-11-18(27(30)31)15-20(19)24(26)29/h8-12,15H,4-7,13-14,16H2,1-3H3/p+1

AuxInfo 1/1/N:15,16,17,23,19,21,20,1,3,5,4,2,24,22,6,18,9,10,7,8,11,12,13,14,27,25,26,28,29,30,31,32,33/E:(30,31)/F:m/E:m/CRV:27.5/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s6d7;s3;s4d6;d5;d9s11;s7;s8;;;;s9;;s19;s19;s20;s15;s21;s13s14s22;s10;s18s23s24;d13;d14;d26;d26;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:8.5355,5.3688,0;.868,.5079,0;7.5355,5.3687,0;;9.0406,4.5057,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;7.0355,4.4966,0;0,-1.0058,0;8.5407,3.6336,0;7.5356,3.6247,0;2.6938,.311,0;2.6938,-1.3184,0;5.0354,6.4965,0;10.0458,2.7766,0;7.5408,1.8926,0;6.0355,4.4966,0;5.0357,1.4965,0;5.0357,.4965,0;5.0356,2.4965,0;5.0358,-.5035,0;5.0355,5.4965,0;5.0356,3.4965,0;3.2858,-.5036,0;-.8653,-1.507,0;5.0355,4.4965,0;3.0029,1.262,0;3.0028,-2.2695,0;-.8639,-2.507,0;-1.732,-1.0082,0;9.0458,2.7706,0;7.0382,2.7572,0;8.7842,5.8025,0;.868,1.0079,0;7.2848,5.8013,0;-.4337,.2487,0;9.5406,4.5079,0;.8677,-2.0037,0;5.5354,6.4965,0;4.5354,6.4965,0;5.0354,6.9965,0;10.0428,3.2766,0;10.0488,2.2766,0;10.5458,2.7795,0;7.973,2.1439,0;7.1085,1.6413,0;7.7921,1.4604,0;6.0355,3.9966,0;6.0355,4.9966,0;4.5357,1.4965,0;5.5357,1.4965,0;5.5357,.4965,0;4.5357,.4965,0;4.5356,2.4965,0;5.5356,2.4965,0;5.0358,-1.0035,0;5.5358,-.5035,0;4.5355,5.4965,0;5.5355,5.4965,0;4.5356,3.4965,0;5.5356,3.4965,0;4.5355,4.4965,0;

Duplicates CHEMBL107110_p0_t1;CHEMBL107110_p7_t0;CHEMBL107110_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107110_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107110_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107110_p0_t1.sdf

Formula	C₂₄H₃₀N₃O₆
MW	456.52
InChIKey	ODBWMWPTKWDFGF-KSFCJQSKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	2.9444
PSA	106.1
MR	130.817
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.49901
PM7_Total_Energy_ev	-5673.24248
PM7_Electronic_Energy_ev	-55245.0376
PM7_Dipole_Debye	14.24032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.044
PM7_LUMO_Energy_ev	-4.264
PM7_COSMO_Area_square_ang	404.78
PM7_COSMO_Volue_cubic_ang	570.88
PM7_Electron_Affinity_ev	4.264
PM7_Ionization_Energy_ev	12.044
PM7_Energy_Gap_ev	7.78
PM7_Global_Hardness_ev	3.89
PM7_Global_Softness_ev	0.2570694087403599
PM7_Chemical_Potential_ev	-8.154
PM7_Electronigativity_ev	8.154
PM7_Back_Donation_Energy_ev	-0.9725
PM7_Electrophilicity_ev	8.545978920308483
OPENEYE_Name	(~{R})-(2,3-dimethoxyphenyl)methyl-ethyl-[5-(5-nitro-1,3-dioxo-isoindolin-2-yl)pentyl]ammonium
SMILES	c1cc(c(c(c1)OC)OC)C[NH+](CC)CCCCCN2C(=O)c3ccc(cc3C2=O)N(=O)=O
Canonical_SMILES	CC[N@@H+](Cc1cccc(c1OC)OC)CCCCCN1C(=O)c2c(C1=O)cc(cc2)N(=O)=O
InChI	1/C24H29N3O6/c1-4-25(16-17-9-8-10-21(32-2)22(17)33-3)13-6-5-7-14-26-23(28)19-12-11-18(27(30)31)15-20(19)24(26)29/h8-12,15H,4-7,13-14,16H2,1-3H3/p+1/fC24H30N3O6/h25H/q+1
InChI_3D	1S/C24H29N3O6/c1-4-25(16-17-9-8-10-21(32-2)22(17)33-3)13-6-5-7-14-26-23(28)19-12-11-18(27(30)31)15-20(19)24(26)29/h8-12,15H,4-7,13-14,16H2,1-3H3/p+1
AuxInfo	1/1/N:15,16,17,23,19,21,20,1,3,5,4,2,24,22,6,18,9,10,7,8,11,12,13,14,27,25,26,28,29,30,31,32,33/E:(30,31)/F:m/E:m/CRV:27.5/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s6d7;s3;s4d6;d5;d9s11;s7;s8;;;;s9;;s19;s19;s20;s15;s21;s13s14s22;s10;s18s23s24;d13;d14;d26;d26;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:8.5355,5.3688,0;.868,.5079,0;7.5355,5.3687,0;;9.0406,4.5057,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;7.0355,4.4966,0;0,-1.0058,0;8.5407,3.6336,0;7.5356,3.6247,0;2.6938,.311,0;2.6938,-1.3184,0;5.0354,6.4965,0;10.0458,2.7766,0;7.5408,1.8926,0;6.0355,4.4966,0;5.0357,1.4965,0;5.0357,.4965,0;5.0356,2.4965,0;5.0358,-.5035,0;5.0355,5.4965,0;5.0356,3.4965,0;3.2858,-.5036,0;-.8653,-1.507,0;5.0355,4.4965,0;3.0029,1.262,0;3.0028,-2.2695,0;-.8639,-2.507,0;-1.732,-1.0082,0;9.0458,2.7706,0;7.0382,2.7572,0;8.7842,5.8025,0;.868,1.0079,0;7.2848,5.8013,0;-.4337,.2487,0;9.5406,4.5079,0;.8677,-2.0037,0;5.5354,6.4965,0;4.5354,6.4965,0;5.0354,6.9965,0;10.0428,3.2766,0;10.0488,2.2766,0;10.5458,2.7795,0;7.973,2.1439,0;7.1085,1.6413,0;7.7921,1.4604,0;6.0355,3.9966,0;6.0355,4.9966,0;4.5357,1.4965,0;5.5357,1.4965,0;5.5357,.4965,0;4.5357,.4965,0;4.5356,2.4965,0;5.5356,2.4965,0;5.0358,-1.0035,0;5.5358,-.5035,0;4.5355,5.4965,0;5.5355,5.4965,0;4.5356,3.4965,0;5.5356,3.4965,0;4.5355,4.4965,0;
Duplicates	CHEMBL107110_p0_t1;CHEMBL107110_p7_t0;CHEMBL107110_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107110_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107110_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107110_p0_t1.sdf