CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196755_p7 (2539580)

Formula C₂₂H₃₁N₈O

MW 423.54

InChIKey KRRNWAQIPCYHMU-OQBMPKKONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 3.1863

PSA 94.1

MR 127.803

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 217.73861

PM7_Total_Energy_ev -4897.39624

PM7_Electronic_Energy_ev -45651.38507

PM7_Dipole_Debye 24.79408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.355

PM7_LUMO_Energy_ev -3.873

PM7_COSMO_Area_square_ang 431.52

PM7_COSMO_Volue_cubic_ang 519.75

PM7_Electron_Affinity_ev 3.873

PM7_Ionization_Energy_ev 10.355

PM7_Energy_Gap_ev 6.482

PM7_Global_Hardness_ev 3.241

PM7_Global_Softness_ev 0.308546744831842

PM7_Chemical_Potential_ev -7.114

PM7_Electronigativity_ev 7.114

PM7_Back_Donation_Energy_ev -0.81025

PM7_Electrophilicity_ev 7.807620487503857

OPENEYE_Name 2-[[1-[(1~{S},2~{R},4~{S})-1,2-dimethylpiperidin-1-ium-4-yl]pyrazol-4-yl]amino]-6-methyl-4-[(1-methylcyclopropyl)amino]pyrido[4,3-d]pyrimidin-5-one

SMILES c1c(cn(n1)C2CC[NH+](C(C2)C)C)Nc3nc4c(c(n3)NC5(CC5)C)c(=O)n(cc4)C

Canonical_SMILES C[N@H+]1CC[C@@H](C[C@H]1C)n1ncc(c1)Nc1nc(NC2(C)CC2)c2c(n1)ccn(c2=O)C

InChI 1/C22H30N8O/c1-14-11-16(5-9-28(14)3)30-13-15(12-23-30)24-21-25-17-6-10-29(4)20(31)18(17)19(26-21)27-22(2)7-8-22/h6,10,12-14,16H,5,7-9,11H2,1-4H3,(H2,24,25,26,27)/p+1/fC22H31N8O/h24,27-28H/q+1

InChI_3D 1S/C22H30N8O/c1-14-11-16(5-9-28(14)3)30-13-15(12-23-30)24-21-25-17-6-10-29(4)20(31)18(17)19(26-21)27-22(2)7-8-22/h6,10,12-14,16H,5,7-9,11H2,1-4H3,(H2,24,25,26,27)/p+1/t14-,16+/m1/s1

AuxInfo 1/1/N:19,20,22,21,13,8,11,12,15,9,14,1,2,17,4,16,5,3,6,10,7,18,23,29,24,25,30,28,27,26,31/E:(7,8)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;d3;s3;;s5;d8;s3;;s11;;;s13;s13s14;s14;s11s12;s17;s18;;;d1;s5d7;d6s7;s2s16s23;s9s10s21;s15s17s22;s4s7;s6s18;d10;s1;s2;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s29;s30;s28;/rC:-1.6712,-2.0912,0;-.0536,-2.0898,0;1.7358,1.0057,0;-.8639,-1.5012,0;1.7371,0,0;.8679,1.5135,0;;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;.3439,4.7052,0;-.641,4.5319,0;1.5021,-5.0121,0;-.2289,-4.8954,0;1.4345,-6.015,0;.6701,-4.4574,0;-.2966,-5.8983,0;.0019,3.7635,0;-1.0107,-7.496,0;-.6415,2.9979,0;4.3394,1.5081,0;1.5697,-7.8744,0;-1.3653,-3.0436,0;.8679,-.4978,0;0,1.0057,0;-.3607,-3.0431,0;3.4735,1.0079,0;.5348,-6.4632,0;-.8653,-.5012,0;.8679,3.2635,0;2.5985,2.5124,0;-2.1467,-1.9365,0;.4217,-1.9347,0;2.6037,-.9989,0;3.9078,-.2479,0;.3439,5.2052,0;.8363,4.6186,0;-1.0743,4.2824,0;-.8117,5.0019,0;1.7035,-4.5544,0;1.9877,-5.1314,0;-.7261,-4.9484,0;-.367,-4.4148,0;1.9315,-5.9606,0;1.5754,-6.4948,0;1.0162,-4.0965,0;-.7818,-5.7776,0;-.5542,-7.7,0;-1.4672,-7.2919,0;-1.2147,-7.9524,0;-.2587,2.6762,0;-1.0243,3.3196,0;-.9631,2.6151,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;1.9729,-7.5787,0;1.1665,-8.1701,0;1.8654,-8.2776,0;-1.2987,-.2518,0;1.3009,3.5135,0;.1876,-6.8231,0;

Duplicates CHEMBL5196755_p7;CHEMBL5200601_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196755_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196755_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196755_p7.sdf

Formula	C₂₂H₃₁N₈O
MW	423.54
InChIKey	KRRNWAQIPCYHMU-OQBMPKKONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	3.1863
PSA	94.1
MR	127.803
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	217.73861
PM7_Total_Energy_ev	-4897.39624
PM7_Electronic_Energy_ev	-45651.38507
PM7_Dipole_Debye	24.79408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.355
PM7_LUMO_Energy_ev	-3.873
PM7_COSMO_Area_square_ang	431.52
PM7_COSMO_Volue_cubic_ang	519.75
PM7_Electron_Affinity_ev	3.873
PM7_Ionization_Energy_ev	10.355
PM7_Energy_Gap_ev	6.482
PM7_Global_Hardness_ev	3.241
PM7_Global_Softness_ev	0.308546744831842
PM7_Chemical_Potential_ev	-7.114
PM7_Electronigativity_ev	7.114
PM7_Back_Donation_Energy_ev	-0.81025
PM7_Electrophilicity_ev	7.807620487503857
OPENEYE_Name	2-[[1-[(1~{S},2~{R},4~{S})-1,2-dimethylpiperidin-1-ium-4-yl]pyrazol-4-yl]amino]-6-methyl-4-[(1-methylcyclopropyl)amino]pyrido[4,3-d]pyrimidin-5-one
SMILES	c1c(cn(n1)C2CC[NH+](C(C2)C)C)Nc3nc4c(c(n3)NC5(CC5)C)c(=O)n(cc4)C
Canonical_SMILES	C[N@H+]1CC[C@@H](C[C@H]1C)n1ncc(c1)Nc1nc(NC2(C)CC2)c2c(n1)ccn(c2=O)C
InChI	1/C22H30N8O/c1-14-11-16(5-9-28(14)3)30-13-15(12-23-30)24-21-25-17-6-10-29(4)20(31)18(17)19(26-21)27-22(2)7-8-22/h6,10,12-14,16H,5,7-9,11H2,1-4H3,(H2,24,25,26,27)/p+1/fC22H31N8O/h24,27-28H/q+1
InChI_3D	1S/C22H30N8O/c1-14-11-16(5-9-28(14)3)30-13-15(12-23-30)24-21-25-17-6-10-29(4)20(31)18(17)19(26-21)27-22(2)7-8-22/h6,10,12-14,16H,5,7-9,11H2,1-4H3,(H2,24,25,26,27)/p+1/t14-,16+/m1/s1
AuxInfo	1/1/N:19,20,22,21,13,8,11,12,15,9,14,1,2,17,4,16,5,3,6,10,7,18,23,29,24,25,30,28,27,26,31/E:(7,8)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;d3;s3;;s5;d8;s3;;s11;;;s13;s13s14;s14;s11s12;s17;s18;;;d1;s5d7;d6s7;s2s16s23;s9s10s21;s15s17s22;s4s7;s6s18;d10;s1;s2;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s29;s30;s28;/rC:-1.6712,-2.0912,0;-.0536,-2.0898,0;1.7358,1.0057,0;-.8639,-1.5012,0;1.7371,0,0;.8679,1.5135,0;;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;.3439,4.7052,0;-.641,4.5319,0;1.5021,-5.0121,0;-.2289,-4.8954,0;1.4345,-6.015,0;.6701,-4.4574,0;-.2966,-5.8983,0;.0019,3.7635,0;-1.0107,-7.496,0;-.6415,2.9979,0;4.3394,1.5081,0;1.5697,-7.8744,0;-1.3653,-3.0436,0;.8679,-.4978,0;0,1.0057,0;-.3607,-3.0431,0;3.4735,1.0079,0;.5348,-6.4632,0;-.8653,-.5012,0;.8679,3.2635,0;2.5985,2.5124,0;-2.1467,-1.9365,0;.4217,-1.9347,0;2.6037,-.9989,0;3.9078,-.2479,0;.3439,5.2052,0;.8363,4.6186,0;-1.0743,4.2824,0;-.8117,5.0019,0;1.7035,-4.5544,0;1.9877,-5.1314,0;-.7261,-4.9484,0;-.367,-4.4148,0;1.9315,-5.9606,0;1.5754,-6.4948,0;1.0162,-4.0965,0;-.7818,-5.7776,0;-.5542,-7.7,0;-1.4672,-7.2919,0;-1.2147,-7.9524,0;-.2587,2.6762,0;-1.0243,3.3196,0;-.9631,2.6151,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;1.9729,-7.5787,0;1.1665,-8.1701,0;1.8654,-8.2776,0;-1.2987,-.2518,0;1.3009,3.5135,0;.1876,-6.8231,0;
Duplicates	CHEMBL5196755_p7;CHEMBL5200601_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196755_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196755_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196755_p7.sdf