CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198583 (2541511)

Formula C₂₄H₂₆N₈O₂

MW 458.52

InChIKey BZSVFTOQMKSWRO-GJWKBEPWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 3.2046

PSA 141.92

MR 131.7

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.35246

PM7_Total_Energy_ev -5377.05546

PM7_Electronic_Energy_ev -53340.25968

PM7_Dipole_Debye 1.92117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -0.831

PM7_COSMO_Area_square_ang 405.83

PM7_COSMO_Volue_cubic_ang 544.04

PM7_Electron_Affinity_ev 0.831

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -4.8315

PM7_Electronigativity_ev 4.8315

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 2.917559336332958

OPENEYE_Name (1~{S},2~{S},3~{R},4~{R})-3-[[6-[3-(pyrrolidine-1-carbonyl)anilino]-1~{H}-pyrazolo[5,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

SMILES c1cc(cc(c1)Nc2nc3c(cn[nH]3)c(n2)NC4C5C=CC(C5)C4C(=O)N)C(=O)N6CCCC6

Canonical_SMILES NC(=O)[C@H]1[C@@H]2C=C[C@H]([C@H]1Nc1nc(Nc3cccc(c3)C(=O)N3CCCC3)nc3c1cn[nH]3)C2

InChI 1/C24H26N8O2/c25-20(33)18-13-6-7-14(10-13)19(18)28-21-17-12-26-31-22(17)30-24(29-21)27-16-5-3-4-15(11-16)23(34)32-8-1-2-9-32/h3-7,11-14,18-19H,1-2,8-10H2,(H2,25,33)(H3,26,27,28,29,30,31)/f/h27-28,31H,25H2

InChI_3D 1S/C24H26N8O2/c25-20(33)18-13-6-7-14(10-13)19(18)28-21-17-12-26-31-22(17)30-24(29-21)27-16-5-3-4-15(11-16)23(34)32-8-1-2-9-32/h3-7,11-14,18-19H,1-2,8-10H2,(H2,25,33)(H3,26,27,28,29,30,31)/t13-,14+,18+,19-/m1/s1

AuxInfo 1/1/N:16,17,1,2,3,12,13,19,20,18,4,5,21,22,7,8,6,23,24,15,10,9,14,11,30,25,31,32,27,26,28,29,34,33/E:(1,2)(8,9)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s2d4;d3s4;d6;s6;;;d12;s7;;;s16;;s16;s17;s12s18;s13s18;s15s21;s22s23;d5;s9d11;d10s11;s9s25;s14s19s20;s15;s8s11;s10s24;d14;d15;s1;s2;s3;s4;s5;s12;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s28;s30;s30;s31;s32;/rC:-3.4786,-.0096,0;-4.3425,-.5134,0;-2.6074,-.511,0;-3.4728,-2.0148,0;1.8258,-.1969,0;.868,-.5079,0;-4.344,-1.5134,0;-2.6,-1.5161,0;.868,-1.515,0;;-.868,-1.5137,0;-2.2035,3.7857,0;-2.8594,3.0072,0;-5.8596,-2.3883,0;.6517,3.5358,0;-6.3629,-4.9301,0;-5.3614,-4.9317,0;-2.1828,3.116,0;-6.6679,-3.9779,0;-5.0481,-3.9804,0;-1.2183,3.6145,0;-2.5188,2.0478,0;-.8597,2.6535,0;-1.5155,1.875,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-5.8596,-3.3883,0;1.5201,3.0399,0;-1.7333,-2.0149,0;0,1,0;-6.7256,-1.8883,0;.6469,4.5358,0;-3.48,.4904,0;-4.7759,-.264,0;-2.1755,-.2591,0;-3.4736,-2.5148,0;1.9803,.2786,0;-2.3746,4.2555,0;-3.3514,3.0964,0;-6.3118,-5.4275,0;-6.8523,-5.0325,0;-4.8726,-5.0372,0;-5.4148,-5.4289,0;-2.6823,3.1381,0;-2.2902,3.6044,0;-7.1251,-4.1802,0;-6.9178,-3.5448,0;-4.7969,-3.5481,0;-4.592,-4.1853,0;-.899,3.9992,0;-2.8409,1.6654,0;-.5377,2.271,0;-1.6856,1.4048,0;1.9803,-2.3018,0;1.5225,2.54,0;1.9519,3.292,0;-1.7326,-2.5149,0;.433,1.25,0;

Duplicates CHEMBL5198583

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198583.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198583.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198583.sdf

Formula	C₂₄H₂₆N₈O₂
MW	458.52
InChIKey	BZSVFTOQMKSWRO-GJWKBEPWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	3.2046
PSA	141.92
MR	131.7
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.35246
PM7_Total_Energy_ev	-5377.05546
PM7_Electronic_Energy_ev	-53340.25968
PM7_Dipole_Debye	1.92117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-0.831
PM7_COSMO_Area_square_ang	405.83
PM7_COSMO_Volue_cubic_ang	544.04
PM7_Electron_Affinity_ev	0.831
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-4.8315
PM7_Electronigativity_ev	4.8315
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	2.917559336332958
OPENEYE_Name	(1~{S},2~{S},3~{R},4~{R})-3-[[6-[3-(pyrrolidine-1-carbonyl)anilino]-1~{H}-pyrazolo[5,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILES	c1cc(cc(c1)Nc2nc3c(cn[nH]3)c(n2)NC4C5C=CC(C5)C4C(=O)N)C(=O)N6CCCC6
Canonical_SMILES	NC(=O)[C@H]1[C@@H]2C=C[C@H]([C@H]1Nc1nc(Nc3cccc(c3)C(=O)N3CCCC3)nc3c1cn[nH]3)C2
InChI	1/C24H26N8O2/c25-20(33)18-13-6-7-14(10-13)19(18)28-21-17-12-26-31-22(17)30-24(29-21)27-16-5-3-4-15(11-16)23(34)32-8-1-2-9-32/h3-7,11-14,18-19H,1-2,8-10H2,(H2,25,33)(H3,26,27,28,29,30,31)/f/h27-28,31H,25H2
InChI_3D	1S/C24H26N8O2/c25-20(33)18-13-6-7-14(10-13)19(18)28-21-17-12-26-31-22(17)30-24(29-21)27-16-5-3-4-15(11-16)23(34)32-8-1-2-9-32/h3-7,11-14,18-19H,1-2,8-10H2,(H2,25,33)(H3,26,27,28,29,30,31)/t13-,14+,18+,19-/m1/s1
AuxInfo	1/1/N:16,17,1,2,3,12,13,19,20,18,4,5,21,22,7,8,6,23,24,15,10,9,14,11,30,25,31,32,27,26,28,29,34,33/E:(1,2)(8,9)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s2d4;d3s4;d6;s6;;;d12;s7;;;s16;;s16;s17;s12s18;s13s18;s15s21;s22s23;d5;s9d11;d10s11;s9s25;s14s19s20;s15;s8s11;s10s24;d14;d15;s1;s2;s3;s4;s5;s12;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s28;s30;s30;s31;s32;/rC:-3.4786,-.0096,0;-4.3425,-.5134,0;-2.6074,-.511,0;-3.4728,-2.0148,0;1.8258,-.1969,0;.868,-.5079,0;-4.344,-1.5134,0;-2.6,-1.5161,0;.868,-1.515,0;;-.868,-1.5137,0;-2.2035,3.7857,0;-2.8594,3.0072,0;-5.8596,-2.3883,0;.6517,3.5358,0;-6.3629,-4.9301,0;-5.3614,-4.9317,0;-2.1828,3.116,0;-6.6679,-3.9779,0;-5.0481,-3.9804,0;-1.2183,3.6145,0;-2.5188,2.0478,0;-.8597,2.6535,0;-1.5155,1.875,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-5.8596,-3.3883,0;1.5201,3.0399,0;-1.7333,-2.0149,0;0,1,0;-6.7256,-1.8883,0;.6469,4.5358,0;-3.48,.4904,0;-4.7759,-.264,0;-2.1755,-.2591,0;-3.4736,-2.5148,0;1.9803,.2786,0;-2.3746,4.2555,0;-3.3514,3.0964,0;-6.3118,-5.4275,0;-6.8523,-5.0325,0;-4.8726,-5.0372,0;-5.4148,-5.4289,0;-2.6823,3.1381,0;-2.2902,3.6044,0;-7.1251,-4.1802,0;-6.9178,-3.5448,0;-4.7969,-3.5481,0;-4.592,-4.1853,0;-.899,3.9992,0;-2.8409,1.6654,0;-.5377,2.271,0;-1.6856,1.4048,0;1.9803,-2.3018,0;1.5225,2.54,0;1.9519,3.292,0;-1.7326,-2.5149,0;.433,1.25,0;
Duplicates	CHEMBL5198583
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198583.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198583.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198583.sdf