CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189726_p7 (2531840)

Formula C₂₄H₃₃N₄O

MW 393.55

InChIKey QZBCNULROJZUPF-RBMSKCEVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 4

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 3.52

logP 3.7274

PSA 42.57

MR 126.174

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.70302

PM7_Total_Energy_ev -4427.23103

PM7_Electronic_Energy_ev -40515.62903

PM7_Dipole_Debye 14.11837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.39

PM7_LUMO_Energy_ev -3.542

PM7_COSMO_Area_square_ang 421.74

PM7_COSMO_Volue_cubic_ang 504.36

PM7_Electron_Affinity_ev 3.542

PM7_Ionization_Energy_ev 11.39

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -7.466

PM7_Electronigativity_ev 7.466

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 7.10259378185525

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

SMILES c1ccc(c(c1)C)CN2c3nc(=O)c4c(n3CC2)CC[NH+](C4)CC5CCCCC5

Canonical_SMILES O=c1nc2N(CCn2c2c1C[N@H+](CC2)CC1CCCCC1)Cc1ccccc1C

InChI 1/C24H32N4O/c1-18-7-5-6-10-20(18)16-27-13-14-28-22-11-12-26(15-19-8-3-2-4-9-19)17-21(22)23(29)25-24(27)28/h5-7,10,19H,2-4,8-9,11-17H2,1H3/p+1/fC24H33N4O/h26H/q+1

InChI_3D 1S/C24H32N4O/c1-18-7-5-6-10-20(18)16-27-13-14-28-22-11-12-26(15-19-8-3-2-4-9-19)17-21(22)23(29)25-24(27)28/h5-7,10,19H,2-4,8-9,11-17H2,1H3/p+1

AuxInfo 1/1/N:22,13,14,15,1,2,3,16,17,4,12,18,20,19,24,23,11,5,21,6,7,8,9,10,25,28,27,26,29/E:(3,4)(8,9)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;s8;;s13;s13;s14;s15;s12;;s19;s16s17;s5;s6;s21;s9d10;s8s10s19;s10s20s23;s11s18s24;d9;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s28;/rC:8.144,.8307,0;7.4745,.0878,0;7.8409,1.7837,0;6.492,.3001,0;6.8583,1.9959,0;6.1789,1.2552,0;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;-2.932,-4.2963,0;-2.9348,-3.2962,0;-2.0674,-4.7988,0;-2.0642,-2.7937,0;-1.1968,-4.2963,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;-1.1908,-3.2912,0;6.5553,2.9489,0;5.2015,1.4663,0;-.5954,-1.6456,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;8.6327,.7251,0;7.6281,-.388,0;8.1772,2.1537,0;6.1573,-.0714,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-3.1035,-4.7659,0;-3.4245,-4.2099,0;-3.427,-3.384,0;-3.1062,-2.8265,0;-1.7464,-5.1822,0;-2.3896,-5.1812,0;-2.3864,-2.4113,0;-1.7443,-2.4094,0;-.7041,-4.2115,0;-1.0268,-4.7665,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;4.293,2.7529,0;-.6986,-3.379,0;6.0788,2.7974,0;7.0318,3.1004,0;6.4038,3.4254,0;5.0959,.9776,0;5.307,1.9551,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;-.4925,.0864,0;

Duplicates CHEMBL5189726_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189726_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189726_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189726_p7.sdf

Formula	C₂₄H₃₃N₄O
MW	393.55
InChIKey	QZBCNULROJZUPF-RBMSKCEVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	4
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	3.52
logP	3.7274
PSA	42.57
MR	126.174
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.70302
PM7_Total_Energy_ev	-4427.23103
PM7_Electronic_Energy_ev	-40515.62903
PM7_Dipole_Debye	14.11837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.39
PM7_LUMO_Energy_ev	-3.542
PM7_COSMO_Area_square_ang	421.74
PM7_COSMO_Volue_cubic_ang	504.36
PM7_Electron_Affinity_ev	3.542
PM7_Ionization_Energy_ev	11.39
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-7.466
PM7_Electronigativity_ev	7.466
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	7.10259378185525
OPENEYE_Name	(11~{R})-11-(cyclohexylmethyl)-5-(o-tolylmethyl)-2,5,7-triaza-11-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
SMILES	c1ccc(c(c1)C)CN2c3nc(=O)c4c(n3CC2)CC[NH+](C4)CC5CCCCC5
Canonical_SMILES	O=c1nc2N(CCn2c2c1C[N@H+](CC2)CC1CCCCC1)Cc1ccccc1C
InChI	1/C24H32N4O/c1-18-7-5-6-10-20(18)16-27-13-14-28-22-11-12-26(15-19-8-3-2-4-9-19)17-21(22)23(29)25-24(27)28/h5-7,10,19H,2-4,8-9,11-17H2,1H3/p+1/fC24H33N4O/h26H/q+1
InChI_3D	1S/C24H32N4O/c1-18-7-5-6-10-20(18)16-27-13-14-28-22-11-12-26(15-19-8-3-2-4-9-19)17-21(22)23(29)25-24(27)28/h5-7,10,19H,2-4,8-9,11-17H2,1H3/p+1
AuxInfo	1/1/N:22,13,14,15,1,2,3,16,17,4,12,18,20,19,24,23,11,5,21,6,7,8,9,10,25,28,27,26,29/E:(3,4)(8,9)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;s8;;s13;s13;s14;s15;s12;;s19;s16s17;s5;s6;s21;s9d10;s8s10s19;s10s20s23;s11s18s24;d9;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s28;/rC:8.144,.8307,0;7.4745,.0878,0;7.8409,1.7837,0;6.492,.3001,0;6.8583,1.9959,0;6.1789,1.2552,0;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;-2.932,-4.2963,0;-2.9348,-3.2962,0;-2.0674,-4.7988,0;-2.0642,-2.7937,0;-1.1968,-4.2963,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;-1.1908,-3.2912,0;6.5553,2.9489,0;5.2015,1.4663,0;-.5954,-1.6456,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;8.6327,.7251,0;7.6281,-.388,0;8.1772,2.1537,0;6.1573,-.0714,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-3.1035,-4.7659,0;-3.4245,-4.2099,0;-3.427,-3.384,0;-3.1062,-2.8265,0;-1.7464,-5.1822,0;-2.3896,-5.1812,0;-2.3864,-2.4113,0;-1.7443,-2.4094,0;-.7041,-4.2115,0;-1.0268,-4.7665,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;4.293,2.7529,0;-.6986,-3.379,0;6.0788,2.7974,0;7.0318,3.1004,0;6.4038,3.4254,0;5.0959,.9776,0;5.307,1.9551,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;-.4925,.0864,0;
Duplicates	CHEMBL5189726_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189726_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189726_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189726_p7.sdf