CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187253_p7_t0 (2529150)

Formula C₂₄H₂₆N₃O₆

MW 452.49

InChIKey ZOIOYCAFYGHCOY-JGXRSKDONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3.3836

PSA 122.13

MR 129.359

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.28818

PM7_Total_Energy_ev -5620.08112

PM7_Electronic_Energy_ev -48198.45075

PM7_Dipole_Debye 35.54005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.578

PM7_LUMO_Energy_ev -4.174

PM7_COSMO_Area_square_ang 454.25

PM7_COSMO_Volue_cubic_ang 517.58

PM7_Electron_Affinity_ev 4.174

PM7_Ionization_Energy_ev 9.578

PM7_Energy_Gap_ev 5.404

PM7_Global_Hardness_ev 2.702

PM7_Global_Softness_ev 0.3700962250185048

PM7_Chemical_Potential_ev -6.876

PM7_Electronigativity_ev 6.876

PM7_Back_Donation_Energy_ev -0.6755

PM7_Electrophilicity_ev 8.748959289415248

OPENEYE_Name (5~{S})-2,8-dihydroxy-5-[2-oxo-3-(piperidin-1-ium-1-ylmethoxy)propyl]-6~{H}-chromeno[4,3-c]cinnolin-11-one

SMILES c1cc(cc2c1-c3c(c4ccc(cc4oc3=O)O)N(N2)CC(=O)COC[NH+]5CCCCC5)O

Canonical_SMILES O=C(Cn1[nH]c2cc(O)ccc2c2c1c1ccc(cc1oc2=O)O)COC[NH+]1CCCCC1

InChI 1/C24H25N3O6/c28-15-4-6-18-20(10-15)25-27(12-17(30)13-32-14-26-8-2-1-3-9-26)23-19-7-5-16(29)11-21(19)33-24(31)22(18)23/h4-7,10-11,25,28-29H,1-3,8-9,12-14H2/p+1/fC24H26N3O6/h26H/q+1

InChI_3D 1S/C24H25N3O6/c28-15-4-6-18-20(10-15)25-27(12-17(30)13-32-14-26-8-2-1-3-9-26)23-19-7-5-16(29)11-21(19)33-24(31)22(18)23/h4-7,10-11,25,28-29H,1-3,8-9,12-14H2/p+1

AuxInfo 1/1/N:17,18,19,3,4,1,2,20,21,5,6,22,23,24,11,12,16,7,8,9,10,13,14,15,25,27,26,31,32,29,28,33,30/E:(2,3)(8,9)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7;s8d13;s13;;;s17;s17;s18;s19;s16;s16;;s9;s14s22s25;s20s21s24;d15;d16;s10s15;s11;s12;s23s24;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s31;s32;s27;/rC:.8755,1.5228,0;5.2358,1.0428,0;.0014,1.016,0;6.1038,1.5495,0;.8777,-.5071,0;5.2235,3.0515,0;1.7541,1.0205,0;4.3646,1.54,0;1.755,.0051,0;4.3609,2.5455,0;;6.0953,2.5587,0;2.6265,1.5291,0;3.5013,1.0306,0;2.6175,2.5304,0;5.9014,-1.3507,0;7.2347,-7.6303,0;7.5719,-6.6888,0;6.2518,-7.8147,0;6.9196,-5.924,0;5.5995,-7.0499,0;5.0323,-.856,0;5.9074,-2.3507,0;5.9195,-4.3507,0;2.6335,-.4996,0;3.5115,.0098,0;5.9301,-6.1007,0;1.7465,3.0216,0;6.7643,-.8455,0;3.4803,3.0415,0;-.8664,-.4993,0;6.9569,3.0663,0;5.9135,-3.3507,0;.874,2.0228,0;5.2382,.5428,0;-.4317,1.2659,0;6.5385,1.3024,0;.8788,-1.0071,0;5.2195,3.5515,0;7.2392,-8.1303,0;7.7277,-7.7136,0;8.0064,-6.9362,0;7.8906,-6.3036,0;5.8211,-8.0686,0;6.4275,-8.2828,0;7.3511,-5.6714,0;6.7467,-5.4549,0;5.1636,-6.8051,0;5.282,-7.4361,0;4.7849,-1.2905,0;5.2797,-.4215,0;5.4074,-2.3538,0;6.4074,-2.3477,0;6.4195,-4.3477,0;5.4195,-4.3537,0;2.6346,-.9996,0;-.8669,-.9993,0;6.9525,3.5663,0;5.4369,-6.0188,0;

Duplicates CHEMBL5187253_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187253_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187253_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187253_p7_t0.sdf

Formula	C₂₄H₂₆N₃O₆
MW	452.49
InChIKey	ZOIOYCAFYGHCOY-JGXRSKDONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3.3836
PSA	122.13
MR	129.359
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.28818
PM7_Total_Energy_ev	-5620.08112
PM7_Electronic_Energy_ev	-48198.45075
PM7_Dipole_Debye	35.54005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.578
PM7_LUMO_Energy_ev	-4.174
PM7_COSMO_Area_square_ang	454.25
PM7_COSMO_Volue_cubic_ang	517.58
PM7_Electron_Affinity_ev	4.174
PM7_Ionization_Energy_ev	9.578
PM7_Energy_Gap_ev	5.404
PM7_Global_Hardness_ev	2.702
PM7_Global_Softness_ev	0.3700962250185048
PM7_Chemical_Potential_ev	-6.876
PM7_Electronigativity_ev	6.876
PM7_Back_Donation_Energy_ev	-0.6755
PM7_Electrophilicity_ev	8.748959289415248
OPENEYE_Name	(5~{S})-2,8-dihydroxy-5-[2-oxo-3-(piperidin-1-ium-1-ylmethoxy)propyl]-6~{H}-chromeno[4,3-c]cinnolin-11-one
SMILES	c1cc(cc2c1-c3c(c4ccc(cc4oc3=O)O)N(N2)CC(=O)COC[NH+]5CCCCC5)O
Canonical_SMILES	O=C(Cn1[nH]c2cc(O)ccc2c2c1c1ccc(cc1oc2=O)O)COC[NH+]1CCCCC1
InChI	1/C24H25N3O6/c28-15-4-6-18-20(10-15)25-27(12-17(30)13-32-14-26-8-2-1-3-9-26)23-19-7-5-16(29)11-21(19)33-24(31)22(18)23/h4-7,10-11,25,28-29H,1-3,8-9,12-14H2/p+1/fC24H26N3O6/h26H/q+1
InChI_3D	1S/C24H25N3O6/c28-15-4-6-18-20(10-15)25-27(12-17(30)13-32-14-26-8-2-1-3-9-26)23-19-7-5-16(29)11-21(19)33-24(31)22(18)23/h4-7,10-11,25,28-29H,1-3,8-9,12-14H2/p+1
AuxInfo	1/1/N:17,18,19,3,4,1,2,20,21,5,6,22,23,24,11,12,16,7,8,9,10,13,14,15,25,27,26,31,32,29,28,33,30/E:(2,3)(8,9)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7;s8d13;s13;;;s17;s17;s18;s19;s16;s16;;s9;s14s22s25;s20s21s24;d15;d16;s10s15;s11;s12;s23s24;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s31;s32;s27;/rC:.8755,1.5228,0;5.2358,1.0428,0;.0014,1.016,0;6.1038,1.5495,0;.8777,-.5071,0;5.2235,3.0515,0;1.7541,1.0205,0;4.3646,1.54,0;1.755,.0051,0;4.3609,2.5455,0;;6.0953,2.5587,0;2.6265,1.5291,0;3.5013,1.0306,0;2.6175,2.5304,0;5.9014,-1.3507,0;7.2347,-7.6303,0;7.5719,-6.6888,0;6.2518,-7.8147,0;6.9196,-5.924,0;5.5995,-7.0499,0;5.0323,-.856,0;5.9074,-2.3507,0;5.9195,-4.3507,0;2.6335,-.4996,0;3.5115,.0098,0;5.9301,-6.1007,0;1.7465,3.0216,0;6.7643,-.8455,0;3.4803,3.0415,0;-.8664,-.4993,0;6.9569,3.0663,0;5.9135,-3.3507,0;.874,2.0228,0;5.2382,.5428,0;-.4317,1.2659,0;6.5385,1.3024,0;.8788,-1.0071,0;5.2195,3.5515,0;7.2392,-8.1303,0;7.7277,-7.7136,0;8.0064,-6.9362,0;7.8906,-6.3036,0;5.8211,-8.0686,0;6.4275,-8.2828,0;7.3511,-5.6714,0;6.7467,-5.4549,0;5.1636,-6.8051,0;5.282,-7.4361,0;4.7849,-1.2905,0;5.2797,-.4215,0;5.4074,-2.3538,0;6.4074,-2.3477,0;6.4195,-4.3477,0;5.4195,-4.3537,0;2.6346,-.9996,0;-.8669,-.9993,0;6.9525,3.5663,0;5.4369,-6.0188,0;
Duplicates	CHEMBL5187253_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187253_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187253_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187253_p7_t0.sdf