CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187731_p7 (2529664)

Formula C₁₈H₂₄N₃O₅

MW 362.4

InChIKey AHEMYNJECUKPRW-FXCARFHANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP -0.3606

PSA 95.09

MR 92.7765

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.15181

PM7_Total_Energy_ev -4561.22519

PM7_Electronic_Energy_ev -37552.16469

PM7_Dipole_Debye 12.54837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.967

PM7_LUMO_Energy_ev -5.428

PM7_COSMO_Area_square_ang 366.52

PM7_COSMO_Volue_cubic_ang 421.52

PM7_Electron_Affinity_ev 5.428

PM7_Ionization_Energy_ev 12.967

PM7_Energy_Gap_ev 7.539

PM7_Global_Hardness_ev 3.7695

PM7_Global_Softness_ev 0.26528717336516777

PM7_Chemical_Potential_ev -9.1975

PM7_Electronigativity_ev 9.1975

PM7_Back_Donation_Energy_ev -0.942375

PM7_Electrophilicity_ev 11.22085240084892

OPENEYE_Name [(2~{S},5~{R},6~{R})-5-hydroxy-12,15-dioxo-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16),13-trien-14-yl]-dipropyl-ammonium

SMILES c12c(n3c(n1)COC4C3OCC4O)C(=O)C(=CC2=O)[NH+](CCC)CCC

Canonical_SMILES CCC[NH+](C1=CC(=O)c2c(C1=O)n1c(n2)CO[C@H]2[C@@H]1OC[C@H]2O)CCC

InChI 1/C18H23N3O5/c1-3-5-20(6-4-2)10-7-11(22)14-15(16(10)24)21-13(19-14)9-25-17-12(23)8-26-18(17)21/h7,12,17-18,23H,3-6,8-9H2,1-2H3/p+1/fC18H24N3O5/h20H/q+1

InChI_3D 1S/C18H23N3O5/c1-3-5-20(6-4-2)10-7-11(22)14-15(16(10)24)21-13(19-14)9-25-17-12(23)8-26-18(17)21/h7,12,17-18,23H,3-6,8-9H2,1-2H3/p+1/t12-,17-,18+/m1/s1

AuxInfo 1/1/N:13,14,15,16,17,18,4,9,8,7,5,11,3,1,2,6,10,12,19,21,20,22,26,23,24,25/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1s4;s2;d4s6;s3;;;s9s10;s10;;;s13;s14;s15;s16;s1d3;s2s3s12;s7s17s18;d5;d6;s8s10;s9s12;s11;s4;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s26;s21;/rC:;-.309,-.9511,0;1.309,-.9511,0;-1.6473,.5352,0;-.6691,.7431,0;-1.2872,-1.159,0;-1.9563,-.4158,0;2.2226,-1.3578,0;.4354,-4.1425,0;1.5181,-2.9401,0;1.4135,-3.9346,0;.6045,-2.5334,0;-4.2918,2.1548,0;-3.0443,-3.7141,0;-4.0839,1.1766,0;-3.2522,-2.736,0;-3.876,.1985,0;-3.4601,-1.7578,0;1,0,0;.5,-1.5388,0;-3.6681,-.7797,0;-.3601,1.6942,0;-1.5962,-2.11,0;2.3271,-2.3523,0;-.0646,-3.2765,0;3.1635,-3.9346,0;-1.9818,.9068,0;2.3435,-.8726,0;2.7213,-1.3927,0;.5899,-4.6181,0;-.0214,-4.3459,0;1.9511,-3.1901,0;1.4658,-4.4319,0;.129,-2.3789,0;-3.8027,2.2587,0;-4.7809,2.0508,0;-4.3957,2.6438,0;-2.5552,-3.6102,0;-3.5334,-3.8181,0;-2.9404,-4.2032,0;-4.5729,1.0727,0;-3.5948,1.2806,0;-2.7632,-2.632,0;-3.7413,-2.8399,0;-4.365,.0945,0;-3.3869,.3024,0;-2.9711,-1.6539,0;-3.9492,-1.8618,0;3.4135,-4.3676,0;-4.1571,-.8836,0;

Duplicates CHEMBL5187731_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187731_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187731_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187731_p7.sdf

Formula	C₁₈H₂₄N₃O₅
MW	362.4
InChIKey	AHEMYNJECUKPRW-FXCARFHANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	-0.3606
PSA	95.09
MR	92.7765
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.15181
PM7_Total_Energy_ev	-4561.22519
PM7_Electronic_Energy_ev	-37552.16469
PM7_Dipole_Debye	12.54837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.967
PM7_LUMO_Energy_ev	-5.428
PM7_COSMO_Area_square_ang	366.52
PM7_COSMO_Volue_cubic_ang	421.52
PM7_Electron_Affinity_ev	5.428
PM7_Ionization_Energy_ev	12.967
PM7_Energy_Gap_ev	7.539
PM7_Global_Hardness_ev	3.7695
PM7_Global_Softness_ev	0.26528717336516777
PM7_Chemical_Potential_ev	-9.1975
PM7_Electronigativity_ev	9.1975
PM7_Back_Donation_Energy_ev	-0.942375
PM7_Electrophilicity_ev	11.22085240084892
OPENEYE_Name	[(2~{S},5~{R},6~{R})-5-hydroxy-12,15-dioxo-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16),13-trien-14-yl]-dipropyl-ammonium
SMILES	c12c(n3c(n1)COC4C3OCC4O)C(=O)C(=CC2=O)[NH+](CCC)CCC
Canonical_SMILES	CCC[NH+](C1=CC(=O)c2c(C1=O)n1c(n2)CO[C@H]2[C@@H]1OC[C@H]2O)CCC
InChI	1/C18H23N3O5/c1-3-5-20(6-4-2)10-7-11(22)14-15(16(10)24)21-13(19-14)9-25-17-12(23)8-26-18(17)21/h7,12,17-18,23H,3-6,8-9H2,1-2H3/p+1/fC18H24N3O5/h20H/q+1
InChI_3D	1S/C18H23N3O5/c1-3-5-20(6-4-2)10-7-11(22)14-15(16(10)24)21-13(19-14)9-25-17-12(23)8-26-18(17)21/h7,12,17-18,23H,3-6,8-9H2,1-2H3/p+1/t12-,17-,18+/m1/s1
AuxInfo	1/1/N:13,14,15,16,17,18,4,9,8,7,5,11,3,1,2,6,10,12,19,21,20,22,26,23,24,25/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1s4;s2;d4s6;s3;;;s9s10;s10;;;s13;s14;s15;s16;s1d3;s2s3s12;s7s17s18;d5;d6;s8s10;s9s12;s11;s4;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s26;s21;/rC:;-.309,-.9511,0;1.309,-.9511,0;-1.6473,.5352,0;-.6691,.7431,0;-1.2872,-1.159,0;-1.9563,-.4158,0;2.2226,-1.3578,0;.4354,-4.1425,0;1.5181,-2.9401,0;1.4135,-3.9346,0;.6045,-2.5334,0;-4.2918,2.1548,0;-3.0443,-3.7141,0;-4.0839,1.1766,0;-3.2522,-2.736,0;-3.876,.1985,0;-3.4601,-1.7578,0;1,0,0;.5,-1.5388,0;-3.6681,-.7797,0;-.3601,1.6942,0;-1.5962,-2.11,0;2.3271,-2.3523,0;-.0646,-3.2765,0;3.1635,-3.9346,0;-1.9818,.9068,0;2.3435,-.8726,0;2.7213,-1.3927,0;.5899,-4.6181,0;-.0214,-4.3459,0;1.9511,-3.1901,0;1.4658,-4.4319,0;.129,-2.3789,0;-3.8027,2.2587,0;-4.7809,2.0508,0;-4.3957,2.6438,0;-2.5552,-3.6102,0;-3.5334,-3.8181,0;-2.9404,-4.2032,0;-4.5729,1.0727,0;-3.5948,1.2806,0;-2.7632,-2.632,0;-3.7413,-2.8399,0;-4.365,.0945,0;-3.3869,.3024,0;-2.9711,-1.6539,0;-3.9492,-1.8618,0;3.4135,-4.3676,0;-4.1571,-.8836,0;
Duplicates	CHEMBL5187731_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187731_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187731_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187731_p7.sdf