CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194787_p0 (2537425)

Formula C₃₂H₃₈N₈O₂

MW 566.7

InChIKey OBFVDDKJEZSPBZ-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 86

Rotat_Bonds 10

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 3.52

logP 3.9881

PSA 104.34

MR 172.558

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.47151

PM7_Total_Energy_ev -6519.56329

PM7_Electronic_Energy_ev -68296.59398

PM7_Dipole_Debye 12.45104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.605

PM7_LUMO_Energy_ev -0.721

PM7_COSMO_Area_square_ang 585.19

PM7_COSMO_Volue_cubic_ang 697.93

PM7_Electron_Affinity_ev 0.721

PM7_Ionization_Energy_ev 7.605

PM7_Energy_Gap_ev 6.884

PM7_Global_Hardness_ev 3.442

PM7_Global_Softness_ev 0.2905287623474724

PM7_Chemical_Potential_ev -4.163

PM7_Electronigativity_ev 4.163

PM7_Back_Donation_Energy_ev -0.8605

PM7_Electrophilicity_ev 2.5175143811737364

OPENEYE_Name 6-[4-[(3~{a}~{S},6~{a}~{R})-2-(cyclopropylmethyl)-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)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)CN(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)/f/h35H

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)/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:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-9.9109,3.8522,0;-10.8964,3.6825,0;-6.1273,-.4248,0;-5.3158,.9855,0;-7.7787,.5332,0;-6.9645,1.9314,0;-6.8013,.3216,0;-6.2981,1.1859,0;-10.2563,2.9117,0;4.2316,-6.0491,0;2.3267,-6.6587,0;3.4178,-1.0114,0;-8.744,2.0312,0;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;-7.8798,1.5281,0;-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;-9.9091,4.3522,0;-9.4188,3.7637,0;-11.3306,3.4345,0;-11.0654,4.1531,0;-5.8767,-.8575,0;-6.5314,-.7193,0;-5.2665,1.4831,0;-4.8158,.9874,0;-7.8328,.0362,0;-8.2787,.535,0;-7.2129,2.3654,0;-6.559,2.2238,0;-7.003,.7791,0;-6.0937,.7295,0;-10.5794,2.5301,0;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;-8.4924,2.4633,0;-8.9955,1.5991,0;-1.7326,-2.5149,0;4.0725,-7.4125,0;

Duplicates CHEMBL5194787_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194787_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194787_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194787_p0.sdf

Formula	C₃₂H₃₈N₈O₂
MW	566.7
InChIKey	OBFVDDKJEZSPBZ-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	86
Rotat_Bonds	10
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	3.52
logP	3.9881
PSA	104.34
MR	172.558
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.47151
PM7_Total_Energy_ev	-6519.56329
PM7_Electronic_Energy_ev	-68296.59398
PM7_Dipole_Debye	12.45104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.605
PM7_LUMO_Energy_ev	-0.721
PM7_COSMO_Area_square_ang	585.19
PM7_COSMO_Volue_cubic_ang	697.93
PM7_Electron_Affinity_ev	0.721
PM7_Ionization_Energy_ev	7.605
PM7_Energy_Gap_ev	6.884
PM7_Global_Hardness_ev	3.442
PM7_Global_Softness_ev	0.2905287623474724
PM7_Chemical_Potential_ev	-4.163
PM7_Electronigativity_ev	4.163
PM7_Back_Donation_Energy_ev	-0.8605
PM7_Electrophilicity_ev	2.5175143811737364
OPENEYE_Name	6-[4-[(3~{a}~{S},6~{a}~{R})-2-(cyclopropylmethyl)-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)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)CN(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)/f/h35H
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)/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:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-9.9109,3.8522,0;-10.8964,3.6825,0;-6.1273,-.4248,0;-5.3158,.9855,0;-7.7787,.5332,0;-6.9645,1.9314,0;-6.8013,.3216,0;-6.2981,1.1859,0;-10.2563,2.9117,0;4.2316,-6.0491,0;2.3267,-6.6587,0;3.4178,-1.0114,0;-8.744,2.0312,0;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;-7.8798,1.5281,0;-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;-9.9091,4.3522,0;-9.4188,3.7637,0;-11.3306,3.4345,0;-11.0654,4.1531,0;-5.8767,-.8575,0;-6.5314,-.7193,0;-5.2665,1.4831,0;-4.8158,.9874,0;-7.8328,.0362,0;-8.2787,.535,0;-7.2129,2.3654,0;-6.559,2.2238,0;-7.003,.7791,0;-6.0937,.7295,0;-10.5794,2.5301,0;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;-8.4924,2.4633,0;-8.9955,1.5991,0;-1.7326,-2.5149,0;4.0725,-7.4125,0;
Duplicates	CHEMBL5194787_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194787_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194787_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194787_p0.sdf