CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191830_p7 (2534169)

Formula C₂₂H₂₃N₄O

MW 359.45

InChIKey HOXNKDCHKSBRKF-GDLMHGFENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.1704

PSA 42.57

MR 114.718

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 208.73693

PM7_Total_Energy_ev -4045.06111

PM7_Electronic_Energy_ev -33938.2599

PM7_Dipole_Debye 15.14815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.986

PM7_LUMO_Energy_ev -3.846

PM7_COSMO_Area_square_ang 378.7

PM7_COSMO_Volue_cubic_ang 435.5

PM7_Electron_Affinity_ev 3.846

PM7_Ionization_Energy_ev 10.986

PM7_Energy_Gap_ev 7.14

PM7_Global_Hardness_ev 3.57

PM7_Global_Softness_ev 0.2801120448179272

PM7_Chemical_Potential_ev -7.416

PM7_Electronigativity_ev 7.416

PM7_Back_Donation_Energy_ev -0.8925

PM7_Electrophilicity_ev 7.702668907563025

OPENEYE_Name (11~{R})-11-benzyl-5-phenyl-2,5,7-triaza-11-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one

SMILES c1ccc(cc1)C[NH+]2Cc3c(n4c(nc3=O)N(CC4)c5ccccc5)CC2

Canonical_SMILES O=c1nc2N(CCn2c2c1C[N@H+](CC2)Cc1ccccc1)c1ccccc1

InChI 1/C22H22N4O/c27-21-19-16-24(15-17-7-3-1-4-8-17)12-11-20(19)26-14-13-25(22(26)23-21)18-9-5-2-6-10-18/h1-10H,11-16H2/p+1/fC22H23N4O/h24H/q+1

InChI_3D 1S/C22H22N4O/c27-21-19-16-24(15-17-7-3-1-4-8-17)12-11-20(19)26-14-13-25(22(26)23-21)18-9-5-2-6-10-18/h1-10H,11-16H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,18,19,20,21,22,17,11,12,13,14,15,16,23,26,24,25,27/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s13;;s13;s14;s18;;s20;s11;s15d16;s12s16s20;s14s16s21;s17s19s22;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:-1.6197,-4.4764,0;7.1665,1.0419,0;-2.2662,-3.7134,0;-.6347,-4.3037,0;6.4971,.299,0;6.8634,1.9948,0;-1.9241,-2.7682,0;-.2927,-3.3585,0;5.5145,.5112,0;5.8809,2.2071,0;-.9357,-2.5859,0;5.2015,1.4663,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;3.817,2.5999,0;2.814,2.4976,0;-.5954,-1.6456,0;3.4748,.0022,0;4.224,1.6775,0;2.6012,1.5124,0;;2.6037,-1.4989,0;-1.7898,-4.9466,0;7.6553,.9363,0;-2.7583,-3.8019,0;-.3131,-4.6866,0;6.6507,-.1769,0;7.1997,2.3648,0;-2.2474,-2.3867,0;.1998,-3.2722,0;5.1798,.1398,0;5.7294,2.6836,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;3.7146,3.0893,0;4.293,2.7529,0;2.3169,2.5515,0;2.8156,2.9976,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;-.4925,.0864,0;

Duplicates CHEMBL5191830_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191830_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191830_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191830_p7.sdf

Formula	C₂₂H₂₃N₄O
MW	359.45
InChIKey	HOXNKDCHKSBRKF-GDLMHGFENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.1704
PSA	42.57
MR	114.718
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	208.73693
PM7_Total_Energy_ev	-4045.06111
PM7_Electronic_Energy_ev	-33938.2599
PM7_Dipole_Debye	15.14815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.986
PM7_LUMO_Energy_ev	-3.846
PM7_COSMO_Area_square_ang	378.7
PM7_COSMO_Volue_cubic_ang	435.5
PM7_Electron_Affinity_ev	3.846
PM7_Ionization_Energy_ev	10.986
PM7_Energy_Gap_ev	7.14
PM7_Global_Hardness_ev	3.57
PM7_Global_Softness_ev	0.2801120448179272
PM7_Chemical_Potential_ev	-7.416
PM7_Electronigativity_ev	7.416
PM7_Back_Donation_Energy_ev	-0.8925
PM7_Electrophilicity_ev	7.702668907563025
OPENEYE_Name	(11~{R})-11-benzyl-5-phenyl-2,5,7-triaza-11-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
SMILES	c1ccc(cc1)C[NH+]2Cc3c(n4c(nc3=O)N(CC4)c5ccccc5)CC2
Canonical_SMILES	O=c1nc2N(CCn2c2c1C[N@H+](CC2)Cc1ccccc1)c1ccccc1
InChI	1/C22H22N4O/c27-21-19-16-24(15-17-7-3-1-4-8-17)12-11-20(19)26-14-13-25(22(26)23-21)18-9-5-2-6-10-18/h1-10H,11-16H2/p+1/fC22H23N4O/h24H/q+1
InChI_3D	1S/C22H22N4O/c27-21-19-16-24(15-17-7-3-1-4-8-17)12-11-20(19)26-14-13-25(22(26)23-21)18-9-5-2-6-10-18/h1-10H,11-16H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,18,19,20,21,22,17,11,12,13,14,15,16,23,26,24,25,27/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s13;;s13;s14;s18;;s20;s11;s15d16;s12s16s20;s14s16s21;s17s19s22;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:-1.6197,-4.4764,0;7.1665,1.0419,0;-2.2662,-3.7134,0;-.6347,-4.3037,0;6.4971,.299,0;6.8634,1.9948,0;-1.9241,-2.7682,0;-.2927,-3.3585,0;5.5145,.5112,0;5.8809,2.2071,0;-.9357,-2.5859,0;5.2015,1.4663,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;3.817,2.5999,0;2.814,2.4976,0;-.5954,-1.6456,0;3.4748,.0022,0;4.224,1.6775,0;2.6012,1.5124,0;;2.6037,-1.4989,0;-1.7898,-4.9466,0;7.6553,.9363,0;-2.7583,-3.8019,0;-.3131,-4.6866,0;6.6507,-.1769,0;7.1997,2.3648,0;-2.2474,-2.3867,0;.1998,-3.2722,0;5.1798,.1398,0;5.7294,2.6836,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;3.7146,3.0893,0;4.293,2.7529,0;2.3169,2.5515,0;2.8156,2.9976,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;-.4925,.0864,0;
Duplicates	CHEMBL5191830_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191830_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191830_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191830_p7.sdf