CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196543_p0 (2539343)

Formula C₂₄H₂₆N₄O

MW 386.5

InChIKey CPQVAKZHOMXNHY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 59

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 2.96

logP 3.1331

PSA 41.37

MR 122.97

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.08584

PM7_Total_Energy_ev -4337.66641

PM7_Electronic_Energy_ev -37959.66047

PM7_Dipole_Debye 9.15012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.61

PM7_LUMO_Energy_ev -0.149

PM7_COSMO_Area_square_ang 407.41

PM7_COSMO_Volue_cubic_ang 481.5

PM7_Electron_Affinity_ev 0.149

PM7_Ionization_Energy_ev 8.61

PM7_Energy_Gap_ev 8.461

PM7_Global_Hardness_ev 4.2305

PM7_Global_Softness_ev 0.23637867864318637

PM7_Chemical_Potential_ev -4.3795

PM7_Electronigativity_ev 4.3795

PM7_Back_Donation_Energy_ev -1.057625

PM7_Electrophilicity_ev 2.266873921522279

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

SMILES c1ccc(cc1)CN2Cc3c(n4c(nc3=O)N(CC4)Cc5ccccc5C)CC2

Canonical_SMILES Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(C1)Cc1ccccc1

InChI 1/C24H26N4O/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/h2-10H,11-17H2,1H3

InChI_3D 1S/C24H26N4O/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/h2-10H,11-17H2,1H3

AuxInfo 1/0/N:22,1,2,3,4,5,8,6,7,9,18,19,21,20,23,24,17,11,10,12,13,14,15,16,25,28,27,26,29/E:(3,4)(8,9)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;d13;s13;;s13;s14;s18;;s20;s11;s10;s12;s15d16;s14s16s20;s16s21s24;s17s19s23;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:-3.4703,-2.0101,0;-3.4746,-1.0101,0;-2.6049,-2.5114,0;8.144,.8307,0;7.4745,.0878,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;7.8409,1.7837,0;6.492,.3001,0;-1.7306,-1.0025,0;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;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;6.5553,2.9489,0;-.8653,-.5012,0;5.2015,1.4663,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;-3.9029,-2.2607,0;-3.9083,-.7614,0;-2.605,-3.0114,0;8.6327,.7251,0;7.6281,-.388,0;-2.607,-.0063,0;-1.3025,-2.2583,0;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;-.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;6.0788,2.7974,0;7.0318,3.1004,0;6.4038,3.4254,0;-1.1159,-.0686,0;-.6147,-.9339,0;5.0959,.9776,0;5.307,1.9551,0;

Duplicates CHEMBL5196543_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196543_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196543_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196543_p0.sdf

Formula	C₂₄H₂₆N₄O
MW	386.5
InChIKey	CPQVAKZHOMXNHY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	59
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	2.96
logP	3.1331
PSA	41.37
MR	122.97
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.08584
PM7_Total_Energy_ev	-4337.66641
PM7_Electronic_Energy_ev	-37959.66047
PM7_Dipole_Debye	9.15012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.61
PM7_LUMO_Energy_ev	-0.149
PM7_COSMO_Area_square_ang	407.41
PM7_COSMO_Volue_cubic_ang	481.5
PM7_Electron_Affinity_ev	0.149
PM7_Ionization_Energy_ev	8.61
PM7_Energy_Gap_ev	8.461
PM7_Global_Hardness_ev	4.2305
PM7_Global_Softness_ev	0.23637867864318637
PM7_Chemical_Potential_ev	-4.3795
PM7_Electronigativity_ev	4.3795
PM7_Back_Donation_Energy_ev	-1.057625
PM7_Electrophilicity_ev	2.266873921522279
OPENEYE_Name	(11~{R})-11-benzyl-5-(o-tolylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
SMILES	c1ccc(cc1)CN2Cc3c(n4c(nc3=O)N(CC4)Cc5ccccc5C)CC2
Canonical_SMILES	Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(C1)Cc1ccccc1
InChI	1/C24H26N4O/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/h2-10H,11-17H2,1H3
InChI_3D	1S/C24H26N4O/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/h2-10H,11-17H2,1H3
AuxInfo	1/0/N:22,1,2,3,4,5,8,6,7,9,18,19,21,20,23,24,17,11,10,12,13,14,15,16,25,28,27,26,29/E:(3,4)(8,9)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;d13;s13;;s13;s14;s18;;s20;s11;s10;s12;s15d16;s14s16s20;s16s21s24;s17s19s23;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:-3.4703,-2.0101,0;-3.4746,-1.0101,0;-2.6049,-2.5114,0;8.144,.8307,0;7.4745,.0878,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;7.8409,1.7837,0;6.492,.3001,0;-1.7306,-1.0025,0;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;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;6.5553,2.9489,0;-.8653,-.5012,0;5.2015,1.4663,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;-3.9029,-2.2607,0;-3.9083,-.7614,0;-2.605,-3.0114,0;8.6327,.7251,0;7.6281,-.388,0;-2.607,-.0063,0;-1.3025,-2.2583,0;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;-.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;6.0788,2.7974,0;7.0318,3.1004,0;6.4038,3.4254,0;-1.1159,-.0686,0;-.6147,-.9339,0;5.0959,.9776,0;5.307,1.9551,0;
Duplicates	CHEMBL5196543_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196543_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196543_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196543_p0.sdf