CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197623_p0 (2540500)

Formula C₂₉H₃₄N₈O₃

MW 542.64

InChIKey LOYPYSQXHFNENF-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.67

logP 3.1735

PSA 113.57

MR 158.021

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.21145

PM7_Total_Energy_ev -6393.03399

PM7_Electronic_Energy_ev -65113.07953

PM7_Dipole_Debye 11.33242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.758

PM7_LUMO_Energy_ev -0.79

PM7_COSMO_Area_square_ang 532.06

PM7_COSMO_Volue_cubic_ang 653.12

PM7_Electron_Affinity_ev 0.79

PM7_Ionization_Energy_ev 7.758

PM7_Energy_Gap_ev 6.968

PM7_Global_Hardness_ev 3.484

PM7_Global_Softness_ev 0.2870264064293915

PM7_Chemical_Potential_ev -4.274

PM7_Electronigativity_ev 4.274

PM7_Back_Donation_Energy_ev -0.871

PM7_Electrophilicity_ev 2.6215665901262915

OPENEYE_Name 6-[[(2~{R},3~{a}~{S},10~{S})-2-(dimethylamino)-2,3,3~{a},4-tetrahydro-1~{H}-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]amino]-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)Nc4ccc5c(c4)OCC6N5CC(C6)N(C)C)c(=O)n2CC=C

Canonical_SMILES C=CCn1c(=O)c2c(n1c1ccc(cn1)C(O)(C)C)nc(nc2)Nc1ccc2c(c1)OC[C@H]1N2C[C@@H](C1)N(C)C

InChI 1/C29H34N8O3/c1-6-11-36-27(38)22-15-31-28(33-26(22)37(36)25-10-7-18(14-30-25)29(2,3)39)32-19-8-9-23-24(12-19)40-17-21-13-20(34(4)5)16-35(21)23/h6-10,12,14-15,20-21,39H,1,11,13,16-17H2,2-5H3,(H,31,32,33)/f/h32H

InChI_3D 1S/C29H34N8O3/c1-6-11-36-27(38)22-15-31-28(33-26(22)37(36)25-10-7-18(14-30-25)29(2,3)39)32-19-8-9-23-24(12-19)40-17-21-13-20(34(4)5)16-35(21)23/h6-10,12,14-15,20-21,39H,1,11,13,16-17H2,2-5H3,(H,31,32,33)/t20-,21+/m1/s1

AuxInfo 1/1/N:17,24,25,26,27,18,1,3,2,4,28,5,19,7,6,20,21,9,11,23,22,8,10,12,13,14,16,15,29,30,31,36,32,37,33,35,34,38,40,39/E:(2,3)(4,5)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;d6;s1d7;s2;s3d5;s5d10;s4;s8;;s8;;d17;;;;s19s21;s19s20;;;;;s18;s9s24s25;s7d13;s6d15;d14s15;s10s20s22;s13s14;s16s28s34;s11s15;s23s26s27;d16;s12s21;s29;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s36;s40;/rC:-4.7455,-2.305,0;.8679,1.5134,0;0,1.0056,0;-3.7674,-2.513,0;.8679,-.4978,0;.013,-3.0098,0;-5.1113,-4.0011,0;-.8608,-3.5075,0;-5.4191,-3.0442,0;1.7358,1.0056,0;;1.7371,0,0;-3.4596,-3.4699,0;-1.733,-3.004,0;-.8639,-1.5012,0;-1.0704,-4.4925,0;-4.0717,-6.3301,0;-3.0717,-6.3301,0;4.224,1.6775,0;2.814,2.4976,0;3.4748,.0022,0;3.4726,1.0054,0;3.817,2.5999,0;-7.3414,-3.65,0;-6.9169,-1.6956,0;4.2038,4.9796,0;2.5085,4.6248,0;-2.5718,-5.464,0;-7.1292,-2.6728,0;-4.13,-4.2188,0;.0072,-2.0041,0;-1.7291,-2.004,0;2.6012,1.5124,0;-2.4815,-3.6779,0;-2.0718,-4.5979,0;-.8653,-.5012,0;3.4586,4.3128,0;-.4012,-5.2357,0;2.6038,-.4989,0;-8.1064,-2.4605,0;-4.8986,-1.829,0;.8679,2.0134,0;-.4337,1.2543,0;-3.4323,-2.1419,0;.8677,-.9978,0;.4461,-3.2598,0;-5.4481,-4.3707,0;-4.3217,-6.7632,0;-4.3217,-5.8972,0;-2.8217,-6.7631,0;4.6578,1.9261,0;4.5166,1.272,0;2.3169,2.5515,0;2.8156,2.9976,0;3.9671,.0895,0;3.6457,-.4677,0;3.0394,.7557,0;4.293,2.7529,0;-6.8528,-3.7561,0;-7.83,-3.5439,0;-7.4476,-4.1386,0;-7.4056,-1.5895,0;-6.4283,-1.8017,0;-6.8108,-1.207,0;4.5372,4.6069,0;3.8704,5.3522,0;4.5765,5.313,0;2.6645,5.0999,0;2.0335,4.7808,0;2.3525,4.1498,0;-3.0048,-5.214,0;-2.1387,-5.714,0;-1.2987,-.2518,0;-8.4426,-2.8306,0;

Duplicates CHEMBL5197623_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197623_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197623_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197623_p0.sdf

Formula	C₂₉H₃₄N₈O₃
MW	542.64
InChIKey	LOYPYSQXHFNENF-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.67
logP	3.1735
PSA	113.57
MR	158.021
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.21145
PM7_Total_Energy_ev	-6393.03399
PM7_Electronic_Energy_ev	-65113.07953
PM7_Dipole_Debye	11.33242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.758
PM7_LUMO_Energy_ev	-0.79
PM7_COSMO_Area_square_ang	532.06
PM7_COSMO_Volue_cubic_ang	653.12
PM7_Electron_Affinity_ev	0.79
PM7_Ionization_Energy_ev	7.758
PM7_Energy_Gap_ev	6.968
PM7_Global_Hardness_ev	3.484
PM7_Global_Softness_ev	0.2870264064293915
PM7_Chemical_Potential_ev	-4.274
PM7_Electronigativity_ev	4.274
PM7_Back_Donation_Energy_ev	-0.871
PM7_Electrophilicity_ev	2.6215665901262915
OPENEYE_Name	6-[[(2~{R},3~{a}~{S},10~{S})-2-(dimethylamino)-2,3,3~{a},4-tetrahydro-1~{H}-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]amino]-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)Nc4ccc5c(c4)OCC6N5CC(C6)N(C)C)c(=O)n2CC=C
Canonical_SMILES	C=CCn1c(=O)c2c(n1c1ccc(cn1)C(O)(C)C)nc(nc2)Nc1ccc2c(c1)OC[C@H]1N2C[C@@H](C1)N(C)C
InChI	1/C29H34N8O3/c1-6-11-36-27(38)22-15-31-28(33-26(22)37(36)25-10-7-18(14-30-25)29(2,3)39)32-19-8-9-23-24(12-19)40-17-21-13-20(34(4)5)16-35(21)23/h6-10,12,14-15,20-21,39H,1,11,13,16-17H2,2-5H3,(H,31,32,33)/f/h32H
InChI_3D	1S/C29H34N8O3/c1-6-11-36-27(38)22-15-31-28(33-26(22)37(36)25-10-7-18(14-30-25)29(2,3)39)32-19-8-9-23-24(12-19)40-17-21-13-20(34(4)5)16-35(21)23/h6-10,12,14-15,20-21,39H,1,11,13,16-17H2,2-5H3,(H,31,32,33)/t20-,21+/m1/s1
AuxInfo	1/1/N:17,24,25,26,27,18,1,3,2,4,28,5,19,7,6,20,21,9,11,23,22,8,10,12,13,14,16,15,29,30,31,36,32,37,33,35,34,38,40,39/E:(2,3)(4,5)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;d6;s1d7;s2;s3d5;s5d10;s4;s8;;s8;;d17;;;;s19s21;s19s20;;;;;s18;s9s24s25;s7d13;s6d15;d14s15;s10s20s22;s13s14;s16s28s34;s11s15;s23s26s27;d16;s12s21;s29;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s36;s40;/rC:-4.7455,-2.305,0;.8679,1.5134,0;0,1.0056,0;-3.7674,-2.513,0;.8679,-.4978,0;.013,-3.0098,0;-5.1113,-4.0011,0;-.8608,-3.5075,0;-5.4191,-3.0442,0;1.7358,1.0056,0;;1.7371,0,0;-3.4596,-3.4699,0;-1.733,-3.004,0;-.8639,-1.5012,0;-1.0704,-4.4925,0;-4.0717,-6.3301,0;-3.0717,-6.3301,0;4.224,1.6775,0;2.814,2.4976,0;3.4748,.0022,0;3.4726,1.0054,0;3.817,2.5999,0;-7.3414,-3.65,0;-6.9169,-1.6956,0;4.2038,4.9796,0;2.5085,4.6248,0;-2.5718,-5.464,0;-7.1292,-2.6728,0;-4.13,-4.2188,0;.0072,-2.0041,0;-1.7291,-2.004,0;2.6012,1.5124,0;-2.4815,-3.6779,0;-2.0718,-4.5979,0;-.8653,-.5012,0;3.4586,4.3128,0;-.4012,-5.2357,0;2.6038,-.4989,0;-8.1064,-2.4605,0;-4.8986,-1.829,0;.8679,2.0134,0;-.4337,1.2543,0;-3.4323,-2.1419,0;.8677,-.9978,0;.4461,-3.2598,0;-5.4481,-4.3707,0;-4.3217,-6.7632,0;-4.3217,-5.8972,0;-2.8217,-6.7631,0;4.6578,1.9261,0;4.5166,1.272,0;2.3169,2.5515,0;2.8156,2.9976,0;3.9671,.0895,0;3.6457,-.4677,0;3.0394,.7557,0;4.293,2.7529,0;-6.8528,-3.7561,0;-7.83,-3.5439,0;-7.4476,-4.1386,0;-7.4056,-1.5895,0;-6.4283,-1.8017,0;-6.8108,-1.207,0;4.5372,4.6069,0;3.8704,5.3522,0;4.5765,5.313,0;2.6645,5.0999,0;2.0335,4.7808,0;2.3525,4.1498,0;-3.0048,-5.214,0;-2.1387,-5.714,0;-1.2987,-.2518,0;-8.4426,-2.8306,0;
Duplicates	CHEMBL5197623_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197623_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197623_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197623_p0.sdf