CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195023_p0 (2537688)

Formula C₂₅H₂₈N₄O

MW 400.52

InChIKey NRPMMIDIPAKAHT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 3.5232

PSA 41.37

MR 127.777

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.70389

PM7_Total_Energy_ev -4487.73713

PM7_Electronic_Energy_ev -40676.33444

PM7_Dipole_Debye 9.79533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.58

PM7_LUMO_Energy_ev 0.136

PM7_COSMO_Area_square_ang 422.36

PM7_COSMO_Volue_cubic_ang 497.66

PM7_Electron_Affinity_ev -0.136

PM7_Ionization_Energy_ev 8.58

PM7_Energy_Gap_ev 8.716

PM7_Global_Hardness_ev 4.358

PM7_Global_Softness_ev 0.22946305644791187

PM7_Chemical_Potential_ev -4.222

PM7_Electronigativity_ev 4.222

PM7_Back_Donation_Energy_ev -1.0895

PM7_Electrophilicity_ev 2.0451220743460303

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

SMILES c1ccc(cc1)CN2Cc3c(n4c(nc3=O)N(CCC4)Cc5ccccc5C)CC2

Canonical_SMILES Cc1ccccc1CN1CCCn2c1nc(=O)c1c2CCN(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

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

AuxInfo 1/0/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)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:9.0518,-.0424,0;8.5511,-.908,0;8.5575,.827,0;-1.4711,4.353,0;-.4711,4.3489,0;7.5459,-.9043,0;7.5523,.8307,0;-1.9797,3.4919,0;.0254,3.4749,0;7.0414,-.0349,0;-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;6.0414,-.0312,0;.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;9.5518,-.0442,0;8.8001,-1.3416,0;8.8097,1.2587,0;-1.7181,4.7878,0;-.2187,4.7806,0;7.2955,-1.3371,0;7.3052,1.2654,0;-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;6.0395,-.5312,0;6.0432,.4688,0;.4506,1.9825,0;-.4189,1.4885,0;

Duplicates CHEMBL5195023_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195023_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195023_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195023_p0.sdf

Formula	C₂₅H₂₈N₄O
MW	400.52
InChIKey	NRPMMIDIPAKAHT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	3.5232
PSA	41.37
MR	127.777
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.70389
PM7_Total_Energy_ev	-4487.73713
PM7_Electronic_Energy_ev	-40676.33444
PM7_Dipole_Debye	9.79533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.58
PM7_LUMO_Energy_ev	0.136
PM7_COSMO_Area_square_ang	422.36
PM7_COSMO_Volue_cubic_ang	497.66
PM7_Electron_Affinity_ev	-0.136
PM7_Ionization_Energy_ev	8.58
PM7_Energy_Gap_ev	8.716
PM7_Global_Hardness_ev	4.358
PM7_Global_Softness_ev	0.22946305644791187
PM7_Chemical_Potential_ev	-4.222
PM7_Electronigativity_ev	4.222
PM7_Back_Donation_Energy_ev	-1.0895
PM7_Electrophilicity_ev	2.0451220743460303
OPENEYE_Name	(5~{R})-5-benzyl-11-(o-tolylmethyl)-1,5,9,11-tetrazatricyclo[8.4.0.0^{2,7}]tetradeca-2(7),9-dien-8-one
SMILES	c1ccc(cc1)CN2Cc3c(n4c(nc3=O)N(CCC4)Cc5ccccc5C)CC2
Canonical_SMILES	Cc1ccccc1CN1CCCn2c1nc(=O)c1c2CCN(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
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
AuxInfo	1/0/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)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:9.0518,-.0424,0;8.5511,-.908,0;8.5575,.827,0;-1.4711,4.353,0;-.4711,4.3489,0;7.5459,-.9043,0;7.5523,.8307,0;-1.9797,3.4919,0;.0254,3.4749,0;7.0414,-.0349,0;-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;6.0414,-.0312,0;.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;9.5518,-.0442,0;8.8001,-1.3416,0;8.8097,1.2587,0;-1.7181,4.7878,0;-.2187,4.7806,0;7.2955,-1.3371,0;7.3052,1.2654,0;-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;6.0395,-.5312,0;6.0432,.4688,0;.4506,1.9825,0;-.4189,1.4885,0;
Duplicates	CHEMBL5195023_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195023_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195023_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195023_p0.sdf