CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186119_p7 (2527950)

Formula C₂₈H₃₃N₈O₃

MW 529.62

InChIKey HVIFACLMKNBBLM-WQWCURSRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.04

logP 2.9371

PSA 114.77

MR 158.091

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 208.33249

PM7_Total_Energy_ev -6249.94552

PM7_Electronic_Energy_ev -62825.09922

PM7_Dipole_Debye 39.59379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.077

PM7_LUMO_Energy_ev -4.253

PM7_COSMO_Area_square_ang 517.66

PM7_COSMO_Volue_cubic_ang 637.57

PM7_Electron_Affinity_ev 4.253

PM7_Ionization_Energy_ev 10.077

PM7_Energy_Gap_ev 5.824

PM7_Global_Hardness_ev 2.912

PM7_Global_Softness_ev 0.3434065934065934

PM7_Chemical_Potential_ev -7.165

PM7_Electronigativity_ev 7.165

PM7_Back_Donation_Energy_ev -0.728

PM7_Electrophilicity_ev 8.814770776098902

OPENEYE_Name 2-allyl-6-[[(3~{R},4~{a}~{S},11~{R})-3-methyl-1,2,3,4,4~{a},5-hexahydropyrazino[2,1-c][1,4]benzoxazin-3-ium-8-yl]amino]-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[NH+](C6)C)c(=O)n2CC=C

Canonical_SMILES C=CCn1c(=O)c2c(n1c1ccc(cn1)C(O)(C)C)nc(nc2)Nc1ccc2c(c1)OC[C@H]1N2CC[N@H+](C1)C

InChI 1/C28H32N8O3/c1-5-10-35-26(37)21-15-30-27(32-25(21)36(35)24-9-6-18(14-29-24)28(2,3)38)31-19-7-8-22-23(13-19)39-17-20-16-33(4)11-12-34(20)22/h5-9,13-15,20,38H,1,10-12,16-17H2,2-4H3,(H,30,31,32)/p+1/fC28H33N8O3/h31,33H/q+1

InChI_3D 1S/C28H32N8O3/c1-5-10-35-26(37)21-15-30-27(32-25(21)36(35)24-9-6-18(14-29-24)28(2,3)38)31-19-7-8-22-23(13-19)39-17-20-16-33(4)11-12-34(20)22/h5-9,13-15,20,38H,1,10-12,16-17H2,2-4H3,(H,30,31,32)/p+1/t20-/m0/s1

AuxInfo 1/1/N:17,24,25,26,18,1,3,2,4,27,20,19,5,7,6,21,22,9,11,23,8,10,12,13,14,16,15,28,29,30,36,31,35,32,34,33,37,39,38/E:(2,3)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;d6;s1d7;s2;s3d5;s5d10;s4;s8;;s8;;d17;;s19;;;s21s22;;;;s18;s9s24s25;s7d13;s6d15;d14s15;s10s19s23;s13s14;s16s27s33;s20s21s26;s11s15;d16;s12s22;s28;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s36;s39;s35;/rC:1.4878,3.4885,0;1.5058,-.8814,0;.4981,-.8737,0;.5341,3.1875,0;.5098,.866,0;-3.0003,1.7571,0;.9703,5.1446,0;-2.4852,2.6208,0;1.7096,4.4636,0;2.0078,-.0133,0;;1.5098,.8605,0;-.2052,3.8685,0;-1.4781,2.6124,0;-1.4939,.8764,0;-2.7882,3.5811,0;-1.0819,6.659,0;-1.9521,6.1662,0;3.5212,-.8973,0;4.5328,-.9029,0;4.5383,.8534,0;3.0288,1.7326,0;3.5288,.8513,0;2.3677,5.7153,0;2.9614,3.8055,0;6.3782,-1.1569,0;-1.9604,5.1663,0;2.6645,4.7604,0;.0091,4.8506,0;-2.4997,.8848,0;-.9888,1.7402,0;3.0202,-.024,0;-1.1588,3.5675,0;-1.9687,4.1663,0;5.0414,-.0275,0;-1,.007,0;-3.7366,3.8981,0;2.0203,1.7335,0;3.6195,5.0572,0;1.8555,3.1497,0;1.754,-1.3155,0;.2453,-1.3051,0;.4253,2.6995,0;.2628,1.3007,0;-3.5003,1.7612,0;1.0812,5.6322,0;-1.0778,7.159,0;-.651,6.4055,0;-2.383,6.4198,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.002,-1.0756,0;4.4437,-1.3949,0;4.4516,1.3458,0;5.0086,1.0233,0;2.9435,2.2253,0;3.4995,1.9011,0;3.7786,.4182,0;1.8903,5.5669,0;2.8452,5.8637,0;2.2193,6.1928,0;3.4388,3.9539,0;2.4839,3.6571,0;3.1098,3.328,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;-1.4604,5.1621,0;-2.4603,5.1704,0;-1.253,-.4243,0;3.7297,5.5449,0;5.4257,.2923,0;

Duplicates CHEMBL5186119_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186119_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186119_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186119_p7.sdf

Formula	C₂₈H₃₃N₈O₃
MW	529.62
InChIKey	HVIFACLMKNBBLM-WQWCURSRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.04
logP	2.9371
PSA	114.77
MR	158.091
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	208.33249
PM7_Total_Energy_ev	-6249.94552
PM7_Electronic_Energy_ev	-62825.09922
PM7_Dipole_Debye	39.59379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.077
PM7_LUMO_Energy_ev	-4.253
PM7_COSMO_Area_square_ang	517.66
PM7_COSMO_Volue_cubic_ang	637.57
PM7_Electron_Affinity_ev	4.253
PM7_Ionization_Energy_ev	10.077
PM7_Energy_Gap_ev	5.824
PM7_Global_Hardness_ev	2.912
PM7_Global_Softness_ev	0.3434065934065934
PM7_Chemical_Potential_ev	-7.165
PM7_Electronigativity_ev	7.165
PM7_Back_Donation_Energy_ev	-0.728
PM7_Electrophilicity_ev	8.814770776098902
OPENEYE_Name	2-allyl-6-[[(3~{R},4~{a}~{S},11~{R})-3-methyl-1,2,3,4,4~{a},5-hexahydropyrazino[2,1-c][1,4]benzoxazin-3-ium-8-yl]amino]-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[NH+](C6)C)c(=O)n2CC=C
Canonical_SMILES	C=CCn1c(=O)c2c(n1c1ccc(cn1)C(O)(C)C)nc(nc2)Nc1ccc2c(c1)OC[C@H]1N2CC[N@H+](C1)C
InChI	1/C28H32N8O3/c1-5-10-35-26(37)21-15-30-27(32-25(21)36(35)24-9-6-18(14-29-24)28(2,3)38)31-19-7-8-22-23(13-19)39-17-20-16-33(4)11-12-34(20)22/h5-9,13-15,20,38H,1,10-12,16-17H2,2-4H3,(H,30,31,32)/p+1/fC28H33N8O3/h31,33H/q+1
InChI_3D	1S/C28H32N8O3/c1-5-10-35-26(37)21-15-30-27(32-25(21)36(35)24-9-6-18(14-29-24)28(2,3)38)31-19-7-8-22-23(13-19)39-17-20-16-33(4)11-12-34(20)22/h5-9,13-15,20,38H,1,10-12,16-17H2,2-4H3,(H,30,31,32)/p+1/t20-/m0/s1
AuxInfo	1/1/N:17,24,25,26,18,1,3,2,4,27,20,19,5,7,6,21,22,9,11,23,8,10,12,13,14,16,15,28,29,30,36,31,35,32,34,33,37,39,38/E:(2,3)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;d6;s1d7;s2;s3d5;s5d10;s4;s8;;s8;;d17;;s19;;;s21s22;;;;s18;s9s24s25;s7d13;s6d15;d14s15;s10s19s23;s13s14;s16s27s33;s20s21s26;s11s15;d16;s12s22;s28;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s36;s39;s35;/rC:1.4878,3.4885,0;1.5058,-.8814,0;.4981,-.8737,0;.5341,3.1875,0;.5098,.866,0;-3.0003,1.7571,0;.9703,5.1446,0;-2.4852,2.6208,0;1.7096,4.4636,0;2.0078,-.0133,0;;1.5098,.8605,0;-.2052,3.8685,0;-1.4781,2.6124,0;-1.4939,.8764,0;-2.7882,3.5811,0;-1.0819,6.659,0;-1.9521,6.1662,0;3.5212,-.8973,0;4.5328,-.9029,0;4.5383,.8534,0;3.0288,1.7326,0;3.5288,.8513,0;2.3677,5.7153,0;2.9614,3.8055,0;6.3782,-1.1569,0;-1.9604,5.1663,0;2.6645,4.7604,0;.0091,4.8506,0;-2.4997,.8848,0;-.9888,1.7402,0;3.0202,-.024,0;-1.1588,3.5675,0;-1.9687,4.1663,0;5.0414,-.0275,0;-1,.007,0;-3.7366,3.8981,0;2.0203,1.7335,0;3.6195,5.0572,0;1.8555,3.1497,0;1.754,-1.3155,0;.2453,-1.3051,0;.4253,2.6995,0;.2628,1.3007,0;-3.5003,1.7612,0;1.0812,5.6322,0;-1.0778,7.159,0;-.651,6.4055,0;-2.383,6.4198,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.002,-1.0756,0;4.4437,-1.3949,0;4.4516,1.3458,0;5.0086,1.0233,0;2.9435,2.2253,0;3.4995,1.9011,0;3.7786,.4182,0;1.8903,5.5669,0;2.8452,5.8637,0;2.2193,6.1928,0;3.4388,3.9539,0;2.4839,3.6571,0;3.1098,3.328,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;-1.4604,5.1621,0;-2.4603,5.1704,0;-1.253,-.4243,0;3.7297,5.5449,0;5.4257,.2923,0;
Duplicates	CHEMBL5186119_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186119_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186119_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186119_p7.sdf