CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103716_t0 (3828)

Formula C₂₆H₂₅N₅O

MW 423.52

InChIKey JMBYPEJVVRSCIC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 3.9015

PSA 65.07

MR 134.301

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.07788

PM7_Total_Energy_ev -4755.14112

PM7_Electronic_Energy_ev -42264.30384

PM7_Dipole_Debye 3.11156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.342

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 443.58

PM7_COSMO_Volue_cubic_ang 513.65

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 8.342

PM7_Energy_Gap_ev 7.485

PM7_Global_Hardness_ev 3.7425

PM7_Global_Softness_ev 0.26720106880427524

PM7_Chemical_Potential_ev -4.5995

PM7_Electronigativity_ev 4.5995

PM7_Back_Donation_Energy_ev -0.935625

PM7_Electrophilicity_ev 2.8263727788911157

OPENEYE_Name 2-ethyl-9-methyl-13-(2-phenylethyl)-5-(3~{H}-pyrrol-5-yl)-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one

SMILES c1ccc(cc1)CCc2cc3c(nc2)N(c4c(ccc(n4)C5=CCC=N5)N(C3=O)C)CC

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nc(cc2)C1=CCC=N1)C)CCc1ccccc1

InChI 1/C26H25N5O/c1-3-31-24-20(16-19(17-28-24)12-11-18-8-5-4-6-9-18)26(32)30(2)23-14-13-22(29-25(23)31)21-10-7-15-27-21/h4-6,8-10,13-17H,3,7,11-12H2,1-2H3

InChI_3D 1S/C26H25N5O/c1-3-31-24-20(16-19(17-28-24)12-11-18-8-5-4-6-9-18)26(32)30(2)23-14-13-22(29-25(23)31)21-10-7-15-27-21/h4-6,8-10,13-17H,3,7,11-12H2,1-2H3

AuxInfo 1/0/N:22,23,26,1,2,3,21,4,5,17,24,25,7,6,18,8,9,11,12,10,20,14,13,15,16,19,29,27,28,30,31,32/E:(5,6)(8,9)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8;d4s5;s8d9;s6;s7;s10;d13;;;s10;s14d17;s17s18;;;s11;s12s24;s22;s9d15;d14s16;d18s20;s13s19s23;s15s16s26;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;/rC:10.4298,1.5805,0;10.2225,.6022,0;9.6901,2.2535,0;9.2659,.2937,0;8.7334,1.945,0;.7377,.6898,0;;4.9146,.7195,0;5.451,-.9405,0;3.962,.4062,0;8.5164,.9635,0;5.6612,.0428,0;1.6999,.3997,0;.2313,-.9837,0;3.7517,-.5772,0;1.9312,-.584,0;-1.4795,-1.4771,0;-1.2795,-3.0867,0;3.3333,1.1944,0;-.498,-1.6679,0;-1.9628,-2.3543,0;2.8534,-3.0154,0;1.8935,2.0931,0;7.5647,.6566,0;6.6129,.3497,0;2.849,-2.0154,0;4.4941,-1.2472,0;1.2003,-1.2778,0;-.37,-2.6601,0;2.3292,1.193,0;2.8446,-1.0154,0;3.7665,2.0957,0;10.9057,1.7339,0;10.5939,.2673,0;9.7958,2.7421,0;9.1623,-.1955,0;8.3635,2.2814,0;.6239,1.1767,0;-.4785,.1449,0;5.0185,1.2086,0;5.8217,-1.276,0;-1.6914,-1.0242,0;-1.3743,-3.5776,0;-2.2904,-2.732,0;-2.3729,-2.0683,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.8556,-3.5154,0;1.4435,1.8753,0;2.3436,2.3109,0;1.6757,2.5432,0;7.7181,.1807,0;7.4112,1.1325,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;

Duplicates CHEMBL103716_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103716_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103716_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103716_t0.sdf

Formula	C₂₆H₂₅N₅O
MW	423.52
InChIKey	JMBYPEJVVRSCIC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	3.9015
PSA	65.07
MR	134.301
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.07788
PM7_Total_Energy_ev	-4755.14112
PM7_Electronic_Energy_ev	-42264.30384
PM7_Dipole_Debye	3.11156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.342
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	443.58
PM7_COSMO_Volue_cubic_ang	513.65
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	8.342
PM7_Energy_Gap_ev	7.485
PM7_Global_Hardness_ev	3.7425
PM7_Global_Softness_ev	0.26720106880427524
PM7_Chemical_Potential_ev	-4.5995
PM7_Electronigativity_ev	4.5995
PM7_Back_Donation_Energy_ev	-0.935625
PM7_Electrophilicity_ev	2.8263727788911157
OPENEYE_Name	2-ethyl-9-methyl-13-(2-phenylethyl)-5-(3~{H}-pyrrol-5-yl)-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
SMILES	c1ccc(cc1)CCc2cc3c(nc2)N(c4c(ccc(n4)C5=CCC=N5)N(C3=O)C)CC
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nc(cc2)C1=CCC=N1)C)CCc1ccccc1
InChI	1/C26H25N5O/c1-3-31-24-20(16-19(17-28-24)12-11-18-8-5-4-6-9-18)26(32)30(2)23-14-13-22(29-25(23)31)21-10-7-15-27-21/h4-6,8-10,13-17H,3,7,11-12H2,1-2H3
InChI_3D	1S/C26H25N5O/c1-3-31-24-20(16-19(17-28-24)12-11-18-8-5-4-6-9-18)26(32)30(2)23-14-13-22(29-25(23)31)21-10-7-15-27-21/h4-6,8-10,13-17H,3,7,11-12H2,1-2H3
AuxInfo	1/0/N:22,23,26,1,2,3,21,4,5,17,24,25,7,6,18,8,9,11,12,10,20,14,13,15,16,19,29,27,28,30,31,32/E:(5,6)(8,9)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8;d4s5;s8d9;s6;s7;s10;d13;;;s10;s14d17;s17s18;;;s11;s12s24;s22;s9d15;d14s16;d18s20;s13s19s23;s15s16s26;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;/rC:10.4298,1.5805,0;10.2225,.6022,0;9.6901,2.2535,0;9.2659,.2937,0;8.7334,1.945,0;.7377,.6898,0;;4.9146,.7195,0;5.451,-.9405,0;3.962,.4062,0;8.5164,.9635,0;5.6612,.0428,0;1.6999,.3997,0;.2313,-.9837,0;3.7517,-.5772,0;1.9312,-.584,0;-1.4795,-1.4771,0;-1.2795,-3.0867,0;3.3333,1.1944,0;-.498,-1.6679,0;-1.9628,-2.3543,0;2.8534,-3.0154,0;1.8935,2.0931,0;7.5647,.6566,0;6.6129,.3497,0;2.849,-2.0154,0;4.4941,-1.2472,0;1.2003,-1.2778,0;-.37,-2.6601,0;2.3292,1.193,0;2.8446,-1.0154,0;3.7665,2.0957,0;10.9057,1.7339,0;10.5939,.2673,0;9.7958,2.7421,0;9.1623,-.1955,0;8.3635,2.2814,0;.6239,1.1767,0;-.4785,.1449,0;5.0185,1.2086,0;5.8217,-1.276,0;-1.6914,-1.0242,0;-1.3743,-3.5776,0;-2.2904,-2.732,0;-2.3729,-2.0683,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.8556,-3.5154,0;1.4435,1.8753,0;2.3436,2.3109,0;1.6757,2.5432,0;7.7181,.1807,0;7.4112,1.1325,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;
Duplicates	CHEMBL103716_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103716_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103716_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103716_t0.sdf