CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195860_p0 (2538597)

Formula C₁₉H₂₄N₄O

MW 324.42

InChIKey BCHDIFSNHUYPKY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 2

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 1.67

logP 1.9528

PSA 41.37

MR 103.29

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.40472

PM7_Total_Energy_ev -3697.02836

PM7_Electronic_Energy_ev -30313.41243

PM7_Dipole_Debye 8.83309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.55

PM7_LUMO_Energy_ev -0.149

PM7_COSMO_Area_square_ang 347.5

PM7_COSMO_Volue_cubic_ang 404.84

PM7_Electron_Affinity_ev 0.149

PM7_Ionization_Energy_ev 8.55

PM7_Energy_Gap_ev 8.401

PM7_Global_Hardness_ev 4.2005

PM7_Global_Softness_ev 0.23806689679800025

PM7_Chemical_Potential_ev -4.3495

PM7_Electronigativity_ev 4.3495

PM7_Back_Donation_Energy_ev -1.050125

PM7_Electrophilicity_ev 2.251892661587906

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

SMILES c1ccc(c(c1)C)CN2c3nc(=O)c4c(n3CC2)CCN(C4)CC

Canonical_SMILES CCN1CCc2c(C1)c(=O)nc1n2CCN1Cc1ccccc1C

InChI 1/C19H24N4O/c1-3-21-9-8-17-16(13-21)18(24)20-19-22(10-11-23(17)19)12-15-7-5-4-6-14(15)2/h4-7H,3,8-13H2,1-2H3

InChI_3D 1S/C19H24N4O/c1-3-21-9-8-17-16(13-21)18(24)20-19-22(10-11-23(17)19)12-15-7-5-4-6-14(15)2/h4-7H,3,8-13H2,1-2H3

AuxInfo 1/0/N:17,16,19,1,2,3,4,12,13,15,14,18,11,5,6,7,8,9,10,20,23,22,21,24/rA:48cCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;s8;s12;;s14;s5;;s6;s17;s9d10;s8s10s14;s10s15s18;s11s13s19;d9;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/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;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;6.5553,2.9489,0;-1.7306,-1.0025,0;5.2015,1.4663,0;-.8653,-.5012,0;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;-.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;-1.48,-1.4351,0;-1.9812,-.5698,0;-2.1633,-1.2531,0;5.0959,.9776,0;5.307,1.9551,0;-1.1159,-.0686,0;-.6147,-.9339,0;

Duplicates CHEMBL5195860_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195860_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195860_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195860_p0.sdf

Formula	C₁₉H₂₄N₄O
MW	324.42
InChIKey	BCHDIFSNHUYPKY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	2
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	1.67
logP	1.9528
PSA	41.37
MR	103.29
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.40472
PM7_Total_Energy_ev	-3697.02836
PM7_Electronic_Energy_ev	-30313.41243
PM7_Dipole_Debye	8.83309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.55
PM7_LUMO_Energy_ev	-0.149
PM7_COSMO_Area_square_ang	347.5
PM7_COSMO_Volue_cubic_ang	404.84
PM7_Electron_Affinity_ev	0.149
PM7_Ionization_Energy_ev	8.55
PM7_Energy_Gap_ev	8.401
PM7_Global_Hardness_ev	4.2005
PM7_Global_Softness_ev	0.23806689679800025
PM7_Chemical_Potential_ev	-4.3495
PM7_Electronigativity_ev	4.3495
PM7_Back_Donation_Energy_ev	-1.050125
PM7_Electrophilicity_ev	2.251892661587906
OPENEYE_Name	(11~{S})-11-ethyl-5-(o-tolylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
SMILES	c1ccc(c(c1)C)CN2c3nc(=O)c4c(n3CC2)CCN(C4)CC
Canonical_SMILES	CCN1CCc2c(C1)c(=O)nc1n2CCN1Cc1ccccc1C
InChI	1/C19H24N4O/c1-3-21-9-8-17-16(13-21)18(24)20-19-22(10-11-23(17)19)12-15-7-5-4-6-14(15)2/h4-7H,3,8-13H2,1-2H3
InChI_3D	1S/C19H24N4O/c1-3-21-9-8-17-16(13-21)18(24)20-19-22(10-11-23(17)19)12-15-7-5-4-6-14(15)2/h4-7H,3,8-13H2,1-2H3
AuxInfo	1/0/N:17,16,19,1,2,3,4,12,13,15,14,18,11,5,6,7,8,9,10,20,23,22,21,24/rA:48cCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;s8;s12;;s14;s5;;s6;s17;s9d10;s8s10s14;s10s15s18;s11s13s19;d9;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/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;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;6.5553,2.9489,0;-1.7306,-1.0025,0;5.2015,1.4663,0;-.8653,-.5012,0;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;-.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;-1.48,-1.4351,0;-1.9812,-.5698,0;-2.1633,-1.2531,0;5.0959,.9776,0;5.307,1.9551,0;-1.1159,-.0686,0;-.6147,-.9339,0;
Duplicates	CHEMBL5195860_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195860_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195860_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195860_p0.sdf