CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196626_p7 (2539440)

Formula C₂₃H₂₆N₃O₂

MW 376.48

InChIKey ONJMNOASLKCPIX-DYQCYXFSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 4.4878

PSA 62.32

MR 119.891

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.71923

PM7_Total_Energy_ev -4318.83536

PM7_Electronic_Energy_ev -35524.17057

PM7_Dipole_Debye 20.85

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.925

PM7_LUMO_Energy_ev -3.8

PM7_COSMO_Area_square_ang 402.28

PM7_COSMO_Volue_cubic_ang 448.64

PM7_Electron_Affinity_ev 3.8

PM7_Ionization_Energy_ev 9.925

PM7_Energy_Gap_ev 6.125

PM7_Global_Hardness_ev 3.0625

PM7_Global_Softness_ev 0.32653061224489793

PM7_Chemical_Potential_ev -6.8625

PM7_Electronigativity_ev 6.8625

PM7_Back_Donation_Energy_ev -0.765625

PM7_Electrophilicity_ev 7.688801020408163

OPENEYE_Name 13-methyl-5-(2-piperidin-1-ium-1-ylethoxy)-11,15-diazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1(10),2(7),3,5,8,12(17),13-heptaen-16-one

SMILES c1cc2c(c3c1cc(cc3)OCC[NH+]4CCCCC4)c5c([nH]2)c(c[nH]c5=O)C

Canonical_SMILES O=c1[nH]cc(c2c1c1c([nH]2)ccc2c1ccc(c2)OCC[NH+]1CCCCC1)C

InChI 1/C23H25N3O2/c1-15-14-24-23(27)21-20-18-7-6-17(28-12-11-26-9-3-2-4-10-26)13-16(18)5-8-19(20)25-22(15)21/h5-8,13-14,25H,2-4,9-12H2,1H3,(H,24,27)/p+1/fC23H26N3O2/h24,26H/q+1

InChI_3D 1S/C23H25N3O2/c1-15-14-24-23(27)21-20-18-7-6-17(28-12-11-26-9-3-2-4-10-26)13-16(18)5-8-19(20)25-22(15)21/h5-8,13-14,25H,2-4,9-12H2,1H3,(H,24,27)/p+1

AuxInfo 1/1/N:21,16,17,18,1,4,2,3,19,20,22,23,5,13,15,6,11,7,10,8,9,12,14,25,24,26,27,28/E:(3,4)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1s5;s2d6;s7;s8;s3d8;s4d5;d9;;s9;s12d13;;s16;s16;s17;s18;s15;;s22;s10s12;s13s14;s19s20s22;d14;s11s23;s1;s2;s3;s4;s5;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;/rC:-.8562,-2.5284,0;-1.741,-.0093,0;-1.7341,-3.0343,0;-.8777,.4983,0;.0036,-1.0051,0;-.8634,-1.5098,0;-1.7352,-1.0093,0;-2.6076,-1.5144,0;-4.3639,-1.5167,0;-2.6096,-2.528,0;;-4.367,-2.5302,0;-6.1155,-2.5317,0;-5.2387,-1.0093,0;-5.24,-3.0345,0;2.13,5.7991,0;2.4779,4.8616,0;1.145,5.9722,0;1.8345,4.0893,0;.5016,5.2,0;-5.2387,-4.0345,0;.8525,2.5047,0;.8579,1.5047,0;-3.4873,-3.0381,0;-6.1172,-1.5142,0;.843,4.2546,0;-5.2367,-.0093,0;.8633,.5047,0;-.4224,-2.777,0;-2.1757,.2377,0;-1.7345,-3.5343,0;-.8815,.9983,0;.4375,-1.2535,0;-6.548,-2.7826,0;2.1287,6.2991,0;2.622,5.8881,0;2.9096,5.1139,0;2.801,4.48,0;.7114,6.2212,0;1.3153,6.4423,0;2.2688,3.8417,0;1.6669,3.6182,0;.0684,4.9502,0;.1796,5.5825,0;-4.7387,-4.0339,0;-5.7387,-4.0351,0;-5.2381,-4.5345,0;.3525,2.5019,0;1.3525,2.5074,0;1.3579,1.5074,0;.3579,1.502,0;-3.4866,-3.5381,0;-6.5502,-1.2641,0;.3507,4.1671,0;

Duplicates CHEMBL5196626_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196626_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196626_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196626_p7.sdf

Formula	C₂₃H₂₆N₃O₂
MW	376.48
InChIKey	ONJMNOASLKCPIX-DYQCYXFSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	4.4878
PSA	62.32
MR	119.891
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.71923
PM7_Total_Energy_ev	-4318.83536
PM7_Electronic_Energy_ev	-35524.17057
PM7_Dipole_Debye	20.85
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.925
PM7_LUMO_Energy_ev	-3.8
PM7_COSMO_Area_square_ang	402.28
PM7_COSMO_Volue_cubic_ang	448.64
PM7_Electron_Affinity_ev	3.8
PM7_Ionization_Energy_ev	9.925
PM7_Energy_Gap_ev	6.125
PM7_Global_Hardness_ev	3.0625
PM7_Global_Softness_ev	0.32653061224489793
PM7_Chemical_Potential_ev	-6.8625
PM7_Electronigativity_ev	6.8625
PM7_Back_Donation_Energy_ev	-0.765625
PM7_Electrophilicity_ev	7.688801020408163
OPENEYE_Name	13-methyl-5-(2-piperidin-1-ium-1-ylethoxy)-11,15-diazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1(10),2(7),3,5,8,12(17),13-heptaen-16-one
SMILES	c1cc2c(c3c1cc(cc3)OCC[NH+]4CCCCC4)c5c([nH]2)c(c[nH]c5=O)C
Canonical_SMILES	O=c1[nH]cc(c2c1c1c([nH]2)ccc2c1ccc(c2)OCC[NH+]1CCCCC1)C
InChI	1/C23H25N3O2/c1-15-14-24-23(27)21-20-18-7-6-17(28-12-11-26-9-3-2-4-10-26)13-16(18)5-8-19(20)25-22(15)21/h5-8,13-14,25H,2-4,9-12H2,1H3,(H,24,27)/p+1/fC23H26N3O2/h24,26H/q+1
InChI_3D	1S/C23H25N3O2/c1-15-14-24-23(27)21-20-18-7-6-17(28-12-11-26-9-3-2-4-10-26)13-16(18)5-8-19(20)25-22(15)21/h5-8,13-14,25H,2-4,9-12H2,1H3,(H,24,27)/p+1
AuxInfo	1/1/N:21,16,17,18,1,4,2,3,19,20,22,23,5,13,15,6,11,7,10,8,9,12,14,25,24,26,27,28/E:(3,4)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1s5;s2d6;s7;s8;s3d8;s4d5;d9;;s9;s12d13;;s16;s16;s17;s18;s15;;s22;s10s12;s13s14;s19s20s22;d14;s11s23;s1;s2;s3;s4;s5;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;/rC:-.8562,-2.5284,0;-1.741,-.0093,0;-1.7341,-3.0343,0;-.8777,.4983,0;.0036,-1.0051,0;-.8634,-1.5098,0;-1.7352,-1.0093,0;-2.6076,-1.5144,0;-4.3639,-1.5167,0;-2.6096,-2.528,0;;-4.367,-2.5302,0;-6.1155,-2.5317,0;-5.2387,-1.0093,0;-5.24,-3.0345,0;2.13,5.7991,0;2.4779,4.8616,0;1.145,5.9722,0;1.8345,4.0893,0;.5016,5.2,0;-5.2387,-4.0345,0;.8525,2.5047,0;.8579,1.5047,0;-3.4873,-3.0381,0;-6.1172,-1.5142,0;.843,4.2546,0;-5.2367,-.0093,0;.8633,.5047,0;-.4224,-2.777,0;-2.1757,.2377,0;-1.7345,-3.5343,0;-.8815,.9983,0;.4375,-1.2535,0;-6.548,-2.7826,0;2.1287,6.2991,0;2.622,5.8881,0;2.9096,5.1139,0;2.801,4.48,0;.7114,6.2212,0;1.3153,6.4423,0;2.2688,3.8417,0;1.6669,3.6182,0;.0684,4.9502,0;.1796,5.5825,0;-4.7387,-4.0339,0;-5.7387,-4.0351,0;-5.2381,-4.5345,0;.3525,2.5019,0;1.3525,2.5074,0;1.3579,1.5074,0;.3579,1.502,0;-3.4866,-3.5381,0;-6.5502,-1.2641,0;.3507,4.1671,0;
Duplicates	CHEMBL5196626_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196626_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196626_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196626_p7.sdf