CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185632_p0 (2527431)

Formula C₂₅H₂₅N₅O

MW 411.51

InChIKey QFSBWUSFOHGJFJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.00478

PSA 65.16

MR 127.685

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.24437

PM7_Total_Energy_ev -4632.72767

PM7_Electronic_Energy_ev -40563.29466

PM7_Dipole_Debye 9.49661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.824

PM7_LUMO_Energy_ev -0.746

PM7_COSMO_Area_square_ang 431.34

PM7_COSMO_Volue_cubic_ang 509.31

PM7_Electron_Affinity_ev 0.746

PM7_Ionization_Energy_ev 8.824

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -4.785

PM7_Electronigativity_ev 4.785

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 2.834392795246348

OPENEYE_Name 3-[[(11~{R})-5-(o-tolylmethyl)-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-11-yl]methyl]benzonitrile

SMILES C(#N)c1cccc(c1)CN2Cc3c(n4c(nc3=O)N(CC4)Cc5ccccc5C)CC2

Canonical_SMILES N#Cc1cccc(c1)CN1CCc2c(C1)c(=O)nc1n2CCN1Cc1ccccc1C

InChI 1/C25H25N5O/c1-18-5-2-3-8-21(18)16-29-11-12-30-23-9-10-28(17-22(23)24(31)27-25(29)30)15-20-7-4-6-19(13-20)14-26/h2-8,13H,9-12,15-17H2,1H3

InChI_3D 1S/C25H25N5O/c1-18-5-2-3-8-21(18)16-29-11-12-30-23-9-10-28(17-22(23)24(31)27-25(29)30)15-20-7-4-6-19(13-20)14-26/h2-8,13H,9-12,15-17H2,1H3

AuxInfo 1/0/N:23,2,3,4,6,5,8,7,19,20,22,21,9,1,24,25,18,12,10,11,13,14,15,16,17,26,27,30,29,28,31/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;s4;;s1s5d9;d8s9;d6;d7s12;;d14;s14;;s14;s15;s19;;s21;s12;s11;s13;t1;s16d17;s15s17s21;s17s22s25;s18s20s24;d16;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;/rC:-2.605,-3.5114,0;8.144,.8307,0;7.4745,.0878,0;-3.4746,-1.0101,0;-3.4703,-2.0101,0;7.8409,1.7837,0;6.492,.3001,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;-2.6049,-2.5114,0;-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;-2.605,-4.5114,0;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;-3.9083,-.7614,0;-3.9029,-2.2607,0;8.1772,2.1537,0;6.1573,-.0714,0;-2.607,-.0063,0;-1.3025,-2.2583,0;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 CHEMBL5185632_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185632_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185632_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185632_p0.sdf

Formula	C₂₅H₂₅N₅O
MW	411.51
InChIKey	QFSBWUSFOHGJFJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.00478
PSA	65.16
MR	127.685
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.24437
PM7_Total_Energy_ev	-4632.72767
PM7_Electronic_Energy_ev	-40563.29466
PM7_Dipole_Debye	9.49661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.824
PM7_LUMO_Energy_ev	-0.746
PM7_COSMO_Area_square_ang	431.34
PM7_COSMO_Volue_cubic_ang	509.31
PM7_Electron_Affinity_ev	0.746
PM7_Ionization_Energy_ev	8.824
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-4.785
PM7_Electronigativity_ev	4.785
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	2.834392795246348
OPENEYE_Name	3-[[(11~{R})-5-(o-tolylmethyl)-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-11-yl]methyl]benzonitrile
SMILES	C(#N)c1cccc(c1)CN2Cc3c(n4c(nc3=O)N(CC4)Cc5ccccc5C)CC2
Canonical_SMILES	N#Cc1cccc(c1)CN1CCc2c(C1)c(=O)nc1n2CCN1Cc1ccccc1C
InChI	1/C25H25N5O/c1-18-5-2-3-8-21(18)16-29-11-12-30-23-9-10-28(17-22(23)24(31)27-25(29)30)15-20-7-4-6-19(13-20)14-26/h2-8,13H,9-12,15-17H2,1H3
InChI_3D	1S/C25H25N5O/c1-18-5-2-3-8-21(18)16-29-11-12-30-23-9-10-28(17-22(23)24(31)27-25(29)30)15-20-7-4-6-19(13-20)14-26/h2-8,13H,9-12,15-17H2,1H3
AuxInfo	1/0/N:23,2,3,4,6,5,8,7,19,20,22,21,9,1,24,25,18,12,10,11,13,14,15,16,17,26,27,30,29,28,31/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;s4;;s1s5d9;d8s9;d6;d7s12;;d14;s14;;s14;s15;s19;;s21;s12;s11;s13;t1;s16d17;s15s17s21;s17s22s25;s18s20s24;d16;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;/rC:-2.605,-3.5114,0;8.144,.8307,0;7.4745,.0878,0;-3.4746,-1.0101,0;-3.4703,-2.0101,0;7.8409,1.7837,0;6.492,.3001,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;-2.6049,-2.5114,0;-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;-2.605,-4.5114,0;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;-3.9083,-.7614,0;-3.9029,-2.2607,0;8.1772,2.1537,0;6.1573,-.0714,0;-2.607,-.0063,0;-1.3025,-2.2583,0;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	CHEMBL5185632_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185632_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185632_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185632_p0.sdf