CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195023_p7 (2537689)

Formula C₂₅H₂₉N₄O

MW 401.53

InChIKey NRPMMIDIPAKAHT-KOOPSHNSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 63

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 3.45

logP 3.7374

PSA 42.57

MR 128.74

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.19437

PM7_Total_Energy_ev -4495.263

PM7_Electronic_Energy_ev -41197.22475

PM7_Dipole_Debye 16.11363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.225

PM7_LUMO_Energy_ev -3.735

PM7_COSMO_Area_square_ang 422.04

PM7_COSMO_Volue_cubic_ang 500.54

PM7_Electron_Affinity_ev 3.735

PM7_Ionization_Energy_ev 11.225

PM7_Energy_Gap_ev 7.49

PM7_Global_Hardness_ev 3.745

PM7_Global_Softness_ev 0.26702269692923897

PM7_Chemical_Potential_ev -7.48

PM7_Electronigativity_ev 7.48

PM7_Back_Donation_Energy_ev -0.93625

PM7_Electrophilicity_ev 7.470013351134846

OPENEYE_Name (5~{R})-5-benzyl-11-(o-tolylmethyl)-1,9,11-triaza-5-azoniatricyclo[8.4.0.0^{2,7}]tetradeca-2(7),9-dien-8-one

SMILES c1ccc(cc1)C[NH+]2Cc3c(n4c(nc3=O)N(CCC4)Cc5ccccc5C)CC2

Canonical_SMILES Cc1ccccc1CN1CCCn2c1nc(=O)c1c2CC[N@@H+](C1)Cc1ccccc1

InChI 1/C25H28N4O/c1-19-8-5-6-11-21(19)17-28-13-7-14-29-23-12-15-27(16-20-9-3-2-4-10-20)18-22(23)24(30)26-25(28)29/h2-6,8-11H,7,12-18H2,1H3/p+1/fC25H29N4O/h27H/q+1

InChI_3D 1S/C25H28N4O/c1-19-8-5-6-11-21(19)17-28-13-7-14-29-23-12-15-27(16-20-9-3-2-4-10-20)18-22(23)24(30)26-25(28)29/h2-6,8-11H,7,12-18H2,1H3/p+1

AuxInfo 1/1/N:23,1,2,3,4,5,19,8,6,7,9,18,22,21,20,24,25,17,11,10,12,13,14,15,16,26,29,28,27,30/E:(3,4)(9,10)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;d13;s13;;s13;s14;;s18;s19;s19;s11;s10;s12;s15d16;s14s16s21;s16s22s25;s17s20s24;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;/rC:8.7004,3.0177,0;8.8729,2.0327,0;7.7631,3.3662,0;-1.4711,4.353,0;-.4711,4.3489,0;8.1003,1.3896,0;6.9904,2.7232,0;-1.9797,3.4919,0;.0254,3.4749,0;7.1551,1.7317,0;-1.4831,2.6179,0;-.4781,2.605,0;3.5288,.8513,0;3.0202,-.024,0;3.0288,1.7326,0;1.5098,.8605,0;4.5383,.8534,0;3.5212,-.8973,0;.4981,-.8737,0;4.5328,-.9029,0;1.5058,-.8814,0;;-1.9917,1.7569,0;6.3865,1.092,0;.0159,1.7355,0;2.0203,1.7335,0;2.0078,-.0133,0;.5098,.866,0;5.0414,-.0275,0;3.5324,2.5965,0;9.0847,3.3375,0;9.3423,1.8604,0;7.6789,3.8591,0;-1.7181,4.7878,0;-.2187,4.7806,0;8.1866,.8971,0;6.5218,2.8975,0;-2.4796,3.4962,0;.5254,3.4729,0;4.4516,1.3458,0;5.0086,1.0233,0;3.6058,-1.3901,0;3.0507,-1.0666,0;.5815,-1.3667,0;.0272,-1.0418,0;5.002,-1.0756,0;4.4437,-1.3949,0;1.9751,-1.0538,0;1.4164,-1.3733,0;-.3851,-.3189,0;-.3806,.3242,0;-1.5612,1.5026,0;-2.4222,2.0112,0;-2.246,1.3264,0;6.7063,.7076,0;6.0667,1.4763,0;.4506,1.9825,0;-.4189,1.4885,0;5.4233,-.3502,0;

Duplicates CHEMBL5195023_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195023_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195023_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195023_p7.sdf

Formula	C₂₅H₂₉N₄O
MW	401.53
InChIKey	NRPMMIDIPAKAHT-KOOPSHNSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	63
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	3.45
logP	3.7374
PSA	42.57
MR	128.74
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.19437
PM7_Total_Energy_ev	-4495.263
PM7_Electronic_Energy_ev	-41197.22475
PM7_Dipole_Debye	16.11363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.225
PM7_LUMO_Energy_ev	-3.735
PM7_COSMO_Area_square_ang	422.04
PM7_COSMO_Volue_cubic_ang	500.54
PM7_Electron_Affinity_ev	3.735
PM7_Ionization_Energy_ev	11.225
PM7_Energy_Gap_ev	7.49
PM7_Global_Hardness_ev	3.745
PM7_Global_Softness_ev	0.26702269692923897
PM7_Chemical_Potential_ev	-7.48
PM7_Electronigativity_ev	7.48
PM7_Back_Donation_Energy_ev	-0.93625
PM7_Electrophilicity_ev	7.470013351134846
OPENEYE_Name	(5~{R})-5-benzyl-11-(o-tolylmethyl)-1,9,11-triaza-5-azoniatricyclo[8.4.0.0^{2,7}]tetradeca-2(7),9-dien-8-one
SMILES	c1ccc(cc1)C[NH+]2Cc3c(n4c(nc3=O)N(CCC4)Cc5ccccc5C)CC2
Canonical_SMILES	Cc1ccccc1CN1CCCn2c1nc(=O)c1c2CC[N@@H+](C1)Cc1ccccc1
InChI	1/C25H28N4O/c1-19-8-5-6-11-21(19)17-28-13-7-14-29-23-12-15-27(16-20-9-3-2-4-10-20)18-22(23)24(30)26-25(28)29/h2-6,8-11H,7,12-18H2,1H3/p+1/fC25H29N4O/h27H/q+1
InChI_3D	1S/C25H28N4O/c1-19-8-5-6-11-21(19)17-28-13-7-14-29-23-12-15-27(16-20-9-3-2-4-10-20)18-22(23)24(30)26-25(28)29/h2-6,8-11H,7,12-18H2,1H3/p+1
AuxInfo	1/1/N:23,1,2,3,4,5,19,8,6,7,9,18,22,21,20,24,25,17,11,10,12,13,14,15,16,26,29,28,27,30/E:(3,4)(9,10)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;d13;s13;;s13;s14;;s18;s19;s19;s11;s10;s12;s15d16;s14s16s21;s16s22s25;s17s20s24;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;/rC:8.7004,3.0177,0;8.8729,2.0327,0;7.7631,3.3662,0;-1.4711,4.353,0;-.4711,4.3489,0;8.1003,1.3896,0;6.9904,2.7232,0;-1.9797,3.4919,0;.0254,3.4749,0;7.1551,1.7317,0;-1.4831,2.6179,0;-.4781,2.605,0;3.5288,.8513,0;3.0202,-.024,0;3.0288,1.7326,0;1.5098,.8605,0;4.5383,.8534,0;3.5212,-.8973,0;.4981,-.8737,0;4.5328,-.9029,0;1.5058,-.8814,0;;-1.9917,1.7569,0;6.3865,1.092,0;.0159,1.7355,0;2.0203,1.7335,0;2.0078,-.0133,0;.5098,.866,0;5.0414,-.0275,0;3.5324,2.5965,0;9.0847,3.3375,0;9.3423,1.8604,0;7.6789,3.8591,0;-1.7181,4.7878,0;-.2187,4.7806,0;8.1866,.8971,0;6.5218,2.8975,0;-2.4796,3.4962,0;.5254,3.4729,0;4.4516,1.3458,0;5.0086,1.0233,0;3.6058,-1.3901,0;3.0507,-1.0666,0;.5815,-1.3667,0;.0272,-1.0418,0;5.002,-1.0756,0;4.4437,-1.3949,0;1.9751,-1.0538,0;1.4164,-1.3733,0;-.3851,-.3189,0;-.3806,.3242,0;-1.5612,1.5026,0;-2.4222,2.0112,0;-2.246,1.3264,0;6.7063,.7076,0;6.0667,1.4763,0;.4506,1.9825,0;-.4189,1.4885,0;5.4233,-.3502,0;
Duplicates	CHEMBL5195023_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195023_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195023_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195023_p7.sdf