CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194787_p7 (2537426)

Formula C₃₂H₃₉N₈O₂

MW 567.71

InChIKey OBFVDDKJEZSPBZ-FXCLYJHCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 87

Rotat_Bonds 10

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 3.52

logP 4.2023

PSA 105.54

MR 173.52

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 247.99521

PM7_Total_Energy_ev -6526.963

PM7_Electronic_Energy_ev -69529.73051

PM7_Dipole_Debye 32.47061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.069

PM7_LUMO_Energy_ev -3.494

PM7_COSMO_Area_square_ang 569.54

PM7_COSMO_Volue_cubic_ang 707.49

PM7_Electron_Affinity_ev 3.494

PM7_Ionization_Energy_ev 10.069

PM7_Energy_Gap_ev 6.575

PM7_Global_Hardness_ev 3.2875

PM7_Global_Softness_ev 0.3041825095057034

PM7_Chemical_Potential_ev -6.7815

PM7_Electronigativity_ev 6.7815

PM7_Back_Donation_Energy_ev -0.821875

PM7_Electrophilicity_ev 6.994485513307985

OPENEYE_Name 6-[4-[(3~{a}~{R},6~{a}~{S})-2-(cyclopropylmethyl)-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)CC7CC7)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)CC1CC1

InChI 1/C32H38N8O2/c1-4-13-39-30(41)27-15-34-31(36-29(27)40(39)28-12-7-24(14-33-28)32(2,3)42)35-25-8-10-26(11-9-25)38-19-22-17-37(16-21-5-6-21)18-23(22)20-38/h4,7-12,14-15,21-23,42H,1,5-6,13,16-20H2,2-3H3,(H,34,35,36)/p+1/fC32H39N8O2/h35,37H/q+1

InChI_3D 1S/C32H38N8O2/c1-4-13-39-30(41)27-15-34-31(36-29(27)40(39)28-12-7-24(14-33-28)32(2,3)42)35-25-8-10-26(11-9-25)38-19-22-17-37(16-21-5-6-21)18-23(22)20-38/h4,7-12,14-15,21-23,42H,1,5-6,13,16-20H2,2-3H3,(H,34,35,36)/p+1/t22-,23+

AuxInfo 1/1/N:17,28,29,18,19,20,1,4,5,2,3,6,30,8,7,31,23,24,21,22,27,25,26,10,12,11,9,13,14,16,15,32,33,34,40,35,39,36,38,37,41,42/E:(2,3)(5,6)(8,9)(10,11)(17,18)(19,20)(22,23)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;d7;s1d8;s2d3;s4d5;s6;s9;;s9;;d17;;s19;;;;;s21s23;s22s24s25;s19s20;;;s18;s27;s10s28s29;s8d13;s7d15;d14s15;s11s21s22;s13s14;s16s30s37;s23s24s31;s12s15;d16;s32;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s40;s42;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;-11.6882,1.6911,0;-12.2991,.8993,0;-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;-11.3062,.7649,0;4.2316,-6.0491,0;2.3267,-6.6587,0;3.4178,-1.0114,0;-9.5969,1.1397,0;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;-12.0252,2.0605,0;-11.266,1.9589,0;-12.451,.423,0;-12.7419,1.1315,0;-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;-11.2859,.2653,0;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;3.4178,-1.5114,0;3.4178,-.5114,0;-9.704,1.6281,0;-9.4897,.6514,0;-1.7326,-2.5149,0;4.0725,-7.4125,0;-8.045,1.9892,0;

Duplicates CHEMBL5194787_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194787_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194787_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194787_p7.sdf

Formula	C₃₂H₃₉N₈O₂
MW	567.71
InChIKey	OBFVDDKJEZSPBZ-FXCLYJHCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	87
Rotat_Bonds	10
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	3.52
logP	4.2023
PSA	105.54
MR	173.52
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	247.99521
PM7_Total_Energy_ev	-6526.963
PM7_Electronic_Energy_ev	-69529.73051
PM7_Dipole_Debye	32.47061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.069
PM7_LUMO_Energy_ev	-3.494
PM7_COSMO_Area_square_ang	569.54
PM7_COSMO_Volue_cubic_ang	707.49
PM7_Electron_Affinity_ev	3.494
PM7_Ionization_Energy_ev	10.069
PM7_Energy_Gap_ev	6.575
PM7_Global_Hardness_ev	3.2875
PM7_Global_Softness_ev	0.3041825095057034
PM7_Chemical_Potential_ev	-6.7815
PM7_Electronigativity_ev	6.7815
PM7_Back_Donation_Energy_ev	-0.821875
PM7_Electrophilicity_ev	6.994485513307985
OPENEYE_Name	6-[4-[(3~{a}~{R},6~{a}~{S})-2-(cyclopropylmethyl)-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)CC7CC7)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)CC1CC1
InChI	1/C32H38N8O2/c1-4-13-39-30(41)27-15-34-31(36-29(27)40(39)28-12-7-24(14-33-28)32(2,3)42)35-25-8-10-26(11-9-25)38-19-22-17-37(16-21-5-6-21)18-23(22)20-38/h4,7-12,14-15,21-23,42H,1,5-6,13,16-20H2,2-3H3,(H,34,35,36)/p+1/fC32H39N8O2/h35,37H/q+1
InChI_3D	1S/C32H38N8O2/c1-4-13-39-30(41)27-15-34-31(36-29(27)40(39)28-12-7-24(14-33-28)32(2,3)42)35-25-8-10-26(11-9-25)38-19-22-17-37(16-21-5-6-21)18-23(22)20-38/h4,7-12,14-15,21-23,42H,1,5-6,13,16-20H2,2-3H3,(H,34,35,36)/p+1/t22-,23+
AuxInfo	1/1/N:17,28,29,18,19,20,1,4,5,2,3,6,30,8,7,31,23,24,21,22,27,25,26,10,12,11,9,13,14,16,15,32,33,34,40,35,39,36,38,37,41,42/E:(2,3)(5,6)(8,9)(10,11)(17,18)(19,20)(22,23)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;d7;s1d8;s2d3;s4d5;s6;s9;;s9;;d17;;s19;;;;;s21s23;s22s24s25;s19s20;;;s18;s27;s10s28s29;s8d13;s7d15;d14s15;s11s21s22;s13s14;s16s30s37;s23s24s31;s12s15;d16;s32;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s40;s42;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;-11.6882,1.6911,0;-12.2991,.8993,0;-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;-11.3062,.7649,0;4.2316,-6.0491,0;2.3267,-6.6587,0;3.4178,-1.0114,0;-9.5969,1.1397,0;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;-12.0252,2.0605,0;-11.266,1.9589,0;-12.451,.423,0;-12.7419,1.1315,0;-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;-11.2859,.2653,0;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;3.4178,-1.5114,0;3.4178,-.5114,0;-9.704,1.6281,0;-9.4897,.6514,0;-1.7326,-2.5149,0;4.0725,-7.4125,0;-8.045,1.9892,0;
Duplicates	CHEMBL5194787_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194787_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194787_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194787_p7.sdf