CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197954_p0 (2540861)

Formula C₂₉H₃₄N₈O₂

MW 526.64

InChIKey UNCVVNCJKWVXSQ-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.75

logP 3.2079

PSA 104.34

MR 160.251

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.04715

PM7_Total_Energy_ev -6097.90068

PM7_Electronic_Energy_ev -60896.44819

PM7_Dipole_Debye 12.53447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.582

PM7_LUMO_Energy_ev -0.737

PM7_COSMO_Area_square_ang 533

PM7_COSMO_Volue_cubic_ang 637.46

PM7_Electron_Affinity_ev 0.737

PM7_Ionization_Energy_ev 7.582

PM7_Energy_Gap_ev 6.845

PM7_Global_Hardness_ev 3.4225

PM7_Global_Softness_ev 0.2921840759678597

PM7_Chemical_Potential_ev -4.1595

PM7_Electronigativity_ev 4.1595

PM7_Back_Donation_Energy_ev -0.855625

PM7_Electrophilicity_ev 2.527602666179693

OPENEYE_Name 6-[4-[(3~{a}~{S},6~{a}~{R})-2-methyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-2-allyl-1-[5-(1-hydroxy-1-methyl-ethyl)-2-pyridyl]pyrazolo[3,4-d]pyrimidin-3-one

SMILES c1cc(ncc1C(C)(C)O)n2c3c(cnc(n3)Nc4ccc(cc4)N5CC6CN(CC6C5)C)c(=O)n2CC=C

Canonical_SMILES C=CCn1c(=O)c2c(n1c1ccc(cn1)C(O)(C)C)nc(nc2)Nc1ccc(cc1)N1C[C@@H]2[C@H](C1)CN(C2)C

InChI 1/C29H34N8O2/c1-5-12-36-27(38)24-14-31-28(33-26(24)37(36)25-11-6-21(13-30-25)29(2,3)39)32-22-7-9-23(10-8-22)35-17-19-15-34(4)16-20(19)18-35/h5-11,13-14,19-20,39H,1,12,15-18H2,2-4H3,(H,31,32,33)/f/h32H

InChI_3D 1S/C29H34N8O2/c1-5-12-36-27(38)24-14-31-28(33-26(24)37(36)25-11-6-21(13-30-25)29(2,3)39)32-22-7-9-23(10-8-22)35-17-19-15-34(4)16-20(19)18-35/h5-11,13-14,19-20,39H,1,12,15-18H2,2-4H3,(H,31,32,33)/t19-,20+

AuxInfo 1/1/N:17,25,26,27,18,1,4,5,2,3,6,28,8,7,21,22,19,20,23,24,10,12,11,9,13,14,16,15,29,30,31,37,32,36,33,35,34,38,39/E:(2,3)(7,8)(9,10)(15,16)(17,18)(19,20)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;d7;s1d8;s2d3;s4d5;s6;s9;;s9;;d17;;;;;s19s21;s20s22s23;;;;s18;s10s25s26;s8d13;s7d15;d14s15;s11s19s20;s13s14;s16s28s34;s21s22s27;s12s15;d16;s29;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s37;s39;/rC:1.7689,-4.4735,0;-3.4786,-.0096,0;-4.344,-1.5134,0;-2.6074,-.511,0;-3.4728,-2.0148,0;1.4599,-3.5224,0;;3.4206,-3.9422,0;.868,-.5079,0;2.7458,-4.6872,0;-4.3425,-.5134,0;-2.6,-1.5161,0;2.1348,-2.7774,0;.868,-1.515,0;-.868,-1.5137,0;1.8258,-.1969,0;4.9177,-.1453,0;4.4178,-1.0114,0;-5.3158,.9853,0;-6.1275,-.4249,0;-6.9739,1.9318,0;-7.7737,.5254,0;-6.2998,1.193,0;-6.7942,.3238,0;4.2316,-6.0491,0;2.3267,-6.6587,0;-8.754,2.0137,0;3.4178,-1.0114,0;3.2792,-6.3539,0;3.1186,-2.9835,0;-.868,-.5079,0;0,-2.0116,0;-5.2092,-.0146,0;1.8258,-1.8263,0;2.4178,-1.0115,0;-7.8848,1.5193,0;-1.7333,-2.0149,0;2.1349,.7541,0;3.5839,-7.3063,0;1.4332,-4.844,0;-3.48,.4904,0;-4.777,-1.7634,0;-2.1755,-.2591,0;-3.4736,-2.5148,0;.971,-3.4176,0;0,.5,0;3.9091,-4.049,0;5.4177,-.1453,0;4.6677,.2877,0;4.6678,-1.4444,0;-4.8158,.986,0;-5.2643,1.4827,0;-6.5329,-.7175,0;-5.8779,-.8581,0;-6.5713,2.2283,0;-7.2266,2.3632,0;-8.2737,.5221,0;-7.8228,.0278,0;-6.7967,1.1375,0;-6.297,.3763,0;4.0792,-5.5729,0;4.384,-6.5253,0;4.7078,-5.8967,0;2.4791,-7.1349,0;2.1743,-6.1825,0;1.8505,-6.8111,0;-8.5068,2.4484,0;-9.0012,1.5791,0;-9.1886,2.261,0;3.4178,-1.5114,0;3.4178,-.5114,0;-1.7326,-2.5149,0;4.0725,-7.4125,0;

Duplicates CHEMBL5197954_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197954_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197954_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197954_p0.sdf

Formula	C₂₉H₃₄N₈O₂
MW	526.64
InChIKey	UNCVVNCJKWVXSQ-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.75
logP	3.2079
PSA	104.34
MR	160.251
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.04715
PM7_Total_Energy_ev	-6097.90068
PM7_Electronic_Energy_ev	-60896.44819
PM7_Dipole_Debye	12.53447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.582
PM7_LUMO_Energy_ev	-0.737
PM7_COSMO_Area_square_ang	533
PM7_COSMO_Volue_cubic_ang	637.46
PM7_Electron_Affinity_ev	0.737
PM7_Ionization_Energy_ev	7.582
PM7_Energy_Gap_ev	6.845
PM7_Global_Hardness_ev	3.4225
PM7_Global_Softness_ev	0.2921840759678597
PM7_Chemical_Potential_ev	-4.1595
PM7_Electronigativity_ev	4.1595
PM7_Back_Donation_Energy_ev	-0.855625
PM7_Electrophilicity_ev	2.527602666179693
OPENEYE_Name	6-[4-[(3~{a}~{S},6~{a}~{R})-2-methyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-2-allyl-1-[5-(1-hydroxy-1-methyl-ethyl)-2-pyridyl]pyrazolo[3,4-d]pyrimidin-3-one
SMILES	c1cc(ncc1C(C)(C)O)n2c3c(cnc(n3)Nc4ccc(cc4)N5CC6CN(CC6C5)C)c(=O)n2CC=C
Canonical_SMILES	C=CCn1c(=O)c2c(n1c1ccc(cn1)C(O)(C)C)nc(nc2)Nc1ccc(cc1)N1C[C@@H]2[C@H](C1)CN(C2)C
InChI	1/C29H34N8O2/c1-5-12-36-27(38)24-14-31-28(33-26(24)37(36)25-11-6-21(13-30-25)29(2,3)39)32-22-7-9-23(10-8-22)35-17-19-15-34(4)16-20(19)18-35/h5-11,13-14,19-20,39H,1,12,15-18H2,2-4H3,(H,31,32,33)/f/h32H
InChI_3D	1S/C29H34N8O2/c1-5-12-36-27(38)24-14-31-28(33-26(24)37(36)25-11-6-21(13-30-25)29(2,3)39)32-22-7-9-23(10-8-22)35-17-19-15-34(4)16-20(19)18-35/h5-11,13-14,19-20,39H,1,12,15-18H2,2-4H3,(H,31,32,33)/t19-,20+
AuxInfo	1/1/N:17,25,26,27,18,1,4,5,2,3,6,28,8,7,21,22,19,20,23,24,10,12,11,9,13,14,16,15,29,30,31,37,32,36,33,35,34,38,39/E:(2,3)(7,8)(9,10)(15,16)(17,18)(19,20)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;d7;s1d8;s2d3;s4d5;s6;s9;;s9;;d17;;;;;s19s21;s20s22s23;;;;s18;s10s25s26;s8d13;s7d15;d14s15;s11s19s20;s13s14;s16s28s34;s21s22s27;s12s15;d16;s29;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s37;s39;/rC:1.7689,-4.4735,0;-3.4786,-.0096,0;-4.344,-1.5134,0;-2.6074,-.511,0;-3.4728,-2.0148,0;1.4599,-3.5224,0;;3.4206,-3.9422,0;.868,-.5079,0;2.7458,-4.6872,0;-4.3425,-.5134,0;-2.6,-1.5161,0;2.1348,-2.7774,0;.868,-1.515,0;-.868,-1.5137,0;1.8258,-.1969,0;4.9177,-.1453,0;4.4178,-1.0114,0;-5.3158,.9853,0;-6.1275,-.4249,0;-6.9739,1.9318,0;-7.7737,.5254,0;-6.2998,1.193,0;-6.7942,.3238,0;4.2316,-6.0491,0;2.3267,-6.6587,0;-8.754,2.0137,0;3.4178,-1.0114,0;3.2792,-6.3539,0;3.1186,-2.9835,0;-.868,-.5079,0;0,-2.0116,0;-5.2092,-.0146,0;1.8258,-1.8263,0;2.4178,-1.0115,0;-7.8848,1.5193,0;-1.7333,-2.0149,0;2.1349,.7541,0;3.5839,-7.3063,0;1.4332,-4.844,0;-3.48,.4904,0;-4.777,-1.7634,0;-2.1755,-.2591,0;-3.4736,-2.5148,0;.971,-3.4176,0;0,.5,0;3.9091,-4.049,0;5.4177,-.1453,0;4.6677,.2877,0;4.6678,-1.4444,0;-4.8158,.986,0;-5.2643,1.4827,0;-6.5329,-.7175,0;-5.8779,-.8581,0;-6.5713,2.2283,0;-7.2266,2.3632,0;-8.2737,.5221,0;-7.8228,.0278,0;-6.7967,1.1375,0;-6.297,.3763,0;4.0792,-5.5729,0;4.384,-6.5253,0;4.7078,-5.8967,0;2.4791,-7.1349,0;2.1743,-6.1825,0;1.8505,-6.8111,0;-8.5068,2.4484,0;-9.0012,1.5791,0;-9.1886,2.261,0;3.4178,-1.5114,0;3.4178,-.5114,0;-1.7326,-2.5149,0;4.0725,-7.4125,0;
Duplicates	CHEMBL5197954_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197954_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197954_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197954_p0.sdf