CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197954_p7 (2540862)

Formula C₂₉H₃₅N₈O₂

MW 527.65

InChIKey UNCVVNCJKWVXSQ-XUWQYUPHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.75

logP 3.4221

PSA 105.54

MR 161.213

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 233.13178

PM7_Total_Energy_ev -6105.09911

PM7_Electronic_Energy_ev -61647.75447

PM7_Dipole_Debye 36.76149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.044

PM7_LUMO_Energy_ev -3.757

PM7_COSMO_Area_square_ang 530.33

PM7_COSMO_Volue_cubic_ang 641.89

PM7_Electron_Affinity_ev 3.757

PM7_Ionization_Energy_ev 10.044

PM7_Energy_Gap_ev 6.287

PM7_Global_Hardness_ev 3.1435

PM7_Global_Softness_ev 0.3181167488468268

PM7_Chemical_Potential_ev -6.9005

PM7_Electronigativity_ev 6.9005

PM7_Back_Donation_Energy_ev -0.785875

PM7_Electrophilicity_ev 7.573866748846827

OPENEYE_Name 6-[4-[(3~{a}~{R},6~{a}~{S})-2-methyl-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-pyrrolo[3,4-c]pyrrol-2-ium-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)N5CC6C[NH+](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)C[N@H+](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)/p+1/fC29H35N8O2/h32,34H/q+1

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)/p+1/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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/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;-5.3153,.9798,0;-6.1224,-.4225,0;-6.9715,1.9295,0;-7.7759,.5151,0;-6.2937,1.1864,0;-6.7926,.3197,0;4.2316,-6.0491,0;2.3267,-6.6587,0;-9.5969,1.1397,0;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;-7.8875,1.5146,0;-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;-5.2637,1.4771,0;-4.8153,.9805,0;-5.8718,-.8552,0;-6.5265,-.717,0;-7.2242,2.3609,0;-6.5689,2.226,0;-7.8227,.0173,0;-8.2758,.5107,0;-6.0898,.7299,0;-6.9993,.775,0;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;-9.4897,.6514,0;-9.704,1.6281,0;-10.0853,1.0326,0;3.4178,-1.5114,0;3.4178,-.5114,0;-1.7326,-2.5149,0;4.0725,-7.4125,0;-8.045,1.9892,0;

Duplicates CHEMBL5197954_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197954_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197954_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197954_p7.sdf

Formula	C₂₉H₃₅N₈O₂
MW	527.65
InChIKey	UNCVVNCJKWVXSQ-XUWQYUPHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.75
logP	3.4221
PSA	105.54
MR	161.213
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	233.13178
PM7_Total_Energy_ev	-6105.09911
PM7_Electronic_Energy_ev	-61647.75447
PM7_Dipole_Debye	36.76149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.044
PM7_LUMO_Energy_ev	-3.757
PM7_COSMO_Area_square_ang	530.33
PM7_COSMO_Volue_cubic_ang	641.89
PM7_Electron_Affinity_ev	3.757
PM7_Ionization_Energy_ev	10.044
PM7_Energy_Gap_ev	6.287
PM7_Global_Hardness_ev	3.1435
PM7_Global_Softness_ev	0.3181167488468268
PM7_Chemical_Potential_ev	-6.9005
PM7_Electronigativity_ev	6.9005
PM7_Back_Donation_Energy_ev	-0.785875
PM7_Electrophilicity_ev	7.573866748846827
OPENEYE_Name	6-[4-[(3~{a}~{R},6~{a}~{S})-2-methyl-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-pyrrolo[3,4-c]pyrrol-2-ium-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)N5CC6C[NH+](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)C[N@H+](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)/p+1/fC29H35N8O2/h32,34H/q+1
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)/p+1/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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/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;-5.3153,.9798,0;-6.1224,-.4225,0;-6.9715,1.9295,0;-7.7759,.5151,0;-6.2937,1.1864,0;-6.7926,.3197,0;4.2316,-6.0491,0;2.3267,-6.6587,0;-9.5969,1.1397,0;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;-7.8875,1.5146,0;-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;-5.2637,1.4771,0;-4.8153,.9805,0;-5.8718,-.8552,0;-6.5265,-.717,0;-7.2242,2.3609,0;-6.5689,2.226,0;-7.8227,.0173,0;-8.2758,.5107,0;-6.0898,.7299,0;-6.9993,.775,0;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;-9.4897,.6514,0;-9.704,1.6281,0;-10.0853,1.0326,0;3.4178,-1.5114,0;3.4178,-.5114,0;-1.7326,-2.5149,0;4.0725,-7.4125,0;-8.045,1.9892,0;
Duplicates	CHEMBL5197954_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197954_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197954_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197954_p7.sdf