CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193495_p7 (2535995)

Formula C₂₃H₃₁N₈O

MW 435.55

InChIKey SVYJELIEHCKTGR-MOAVFIMFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

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 1.76

logP 3.5957

PSA 94.1

MR 130.496

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 250.89817

PM7_Total_Energy_ev -5019.0186

PM7_Electronic_Energy_ev -47679.93613

PM7_Dipole_Debye 24.08262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.443

PM7_LUMO_Energy_ev -4.085

PM7_COSMO_Area_square_ang 439.07

PM7_COSMO_Volue_cubic_ang 528.37

PM7_Electron_Affinity_ev 4.085

PM7_Ionization_Energy_ev 10.443

PM7_Energy_Gap_ev 6.358

PM7_Global_Hardness_ev 3.179

PM7_Global_Softness_ev 0.31456432840515886

PM7_Chemical_Potential_ev -7.264

PM7_Electronigativity_ev 7.264

PM7_Back_Donation_Energy_ev -0.79475

PM7_Electrophilicity_ev 8.299102862535388

OPENEYE_Name 6-cyclopropyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-1-ium-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one

SMILES c1c(cn(n1)C2CC[NH+](CC2)C)Nc3nc4c(c(n3)NC5(CC5)C)c(=O)n(cc4)C6CC6

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)n1ncc(c1)Nc1nc(NC2(C)CC2)c2c(n1)ccn(c2=O)C1CC1

InChI 1/C23H30N8O/c1-23(8-9-23)28-20-19-18(7-12-30(21(19)32)16-3-4-16)26-22(27-20)25-15-13-24-31(14-15)17-5-10-29(2)11-6-17/h7,12-14,16-17H,3-6,8-11H2,1-2H3,(H2,25,26,27,28)/p+1/fC23H31N8O/h25,28-29H/q+1

InChI_3D 1S/C23H30N8O/c1-23(8-9-23)28-20-19-18(7-12-30(21(19)32)16-3-4-16)26-22(27-20)25-15-13-24-31(14-15)17-5-10-29(2)11-6-17/h7,12-14,16-17H,3-6,8-11H2,1-2H3,(H2,25,26,27,28)/p+1

AuxInfo 1/1/N:22,23,11,12,15,16,8,13,14,17,18,9,1,2,4,20,19,5,3,6,10,7,21,24,30,25,26,31,29,28,27,32/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;d3;s3;;s5;d8;s3;;s11;;s13;;;s15;s16;s15s16;s11s12;s13s14;s21;;d1;s5d7;d6s7;s2s19s24;s9s10s20;s17s18s23;s4s7;s6s21;d10;s1;s2;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s23;s23;s23;s30;s31;s29;/rC:-.0549,-2.0889,0;-1.6725,-2.0921,0;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;5.6336,1.1165,0;5.9757,2.0561,0;.3439,4.7052,0;-.641,4.5319,0;-2.7799,-4.4115,0;-1.0492,-4.2898,0;-2.7094,-5.4142,0;-.9787,-5.2925,0;-1.9494,-3.8544,0;4.9888,1.8833,0;.0019,3.7635,0;-.6415,2.9979,0;-2.8393,-7.2739,0;-.3581,-3.0422,0;.8679,-.4978,0;0,1.0057,0;-1.3627,-3.0446,0;3.4735,1.0079,0;-1.8084,-5.8598,0;-.8653,-.5012,0;.8679,3.2635,0;2.5985,2.5124,0;.4202,-1.9329,0;-2.1483,-1.9383,0;2.6037,-.9989,0;3.9078,-.2479,0;6.0666,.8666,0;5.3124,.7332,0;5.9761,2.5561,0;6.468,1.9691,0;.3439,5.2052,0;.8363,4.6186,0;-1.0743,4.2824,0;-.8117,5.0019,0;-2.9825,-3.9544,0;-3.2651,-4.5321,0;-.5518,-4.3414,0;-.9125,-3.8089,0;-3.2066,-5.3611,0;-2.8489,-5.8943,0;-.7734,-5.7484,0;-.4938,-5.1704,0;-2.2965,-3.4945,0;4.818,2.3532,0;-.2587,2.6762,0;-1.0243,3.3196,0;-.9631,2.6151,0;-3.2434,-6.9794,0;-2.4353,-7.5685,0;-3.1339,-7.678,0;-1.2987,-.2518,0;1.3009,3.5135,0;-1.4603,-6.2187,0;

Duplicates CHEMBL5193495_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193495_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193495_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193495_p7.sdf

Formula	C₂₃H₃₁N₈O
MW	435.55
InChIKey	SVYJELIEHCKTGR-MOAVFIMFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
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	1.76
logP	3.5957
PSA	94.1
MR	130.496
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	250.89817
PM7_Total_Energy_ev	-5019.0186
PM7_Electronic_Energy_ev	-47679.93613
PM7_Dipole_Debye	24.08262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.443
PM7_LUMO_Energy_ev	-4.085
PM7_COSMO_Area_square_ang	439.07
PM7_COSMO_Volue_cubic_ang	528.37
PM7_Electron_Affinity_ev	4.085
PM7_Ionization_Energy_ev	10.443
PM7_Energy_Gap_ev	6.358
PM7_Global_Hardness_ev	3.179
PM7_Global_Softness_ev	0.31456432840515886
PM7_Chemical_Potential_ev	-7.264
PM7_Electronigativity_ev	7.264
PM7_Back_Donation_Energy_ev	-0.79475
PM7_Electrophilicity_ev	8.299102862535388
OPENEYE_Name	6-cyclopropyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-1-ium-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one
SMILES	c1c(cn(n1)C2CC[NH+](CC2)C)Nc3nc4c(c(n3)NC5(CC5)C)c(=O)n(cc4)C6CC6
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)n1ncc(c1)Nc1nc(NC2(C)CC2)c2c(n1)ccn(c2=O)C1CC1
InChI	1/C23H30N8O/c1-23(8-9-23)28-20-19-18(7-12-30(21(19)32)16-3-4-16)26-22(27-20)25-15-13-24-31(14-15)17-5-10-29(2)11-6-17/h7,12-14,16-17H,3-6,8-11H2,1-2H3,(H2,25,26,27,28)/p+1/fC23H31N8O/h25,28-29H/q+1
InChI_3D	1S/C23H30N8O/c1-23(8-9-23)28-20-19-18(7-12-30(21(19)32)16-3-4-16)26-22(27-20)25-15-13-24-31(14-15)17-5-10-29(2)11-6-17/h7,12-14,16-17H,3-6,8-11H2,1-2H3,(H2,25,26,27,28)/p+1
AuxInfo	1/1/N:22,23,11,12,15,16,8,13,14,17,18,9,1,2,4,20,19,5,3,6,10,7,21,24,30,25,26,31,29,28,27,32/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;d3;s3;;s5;d8;s3;;s11;;s13;;;s15;s16;s15s16;s11s12;s13s14;s21;;d1;s5d7;d6s7;s2s19s24;s9s10s20;s17s18s23;s4s7;s6s21;d10;s1;s2;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s23;s23;s23;s30;s31;s29;/rC:-.0549,-2.0889,0;-1.6725,-2.0921,0;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;5.6336,1.1165,0;5.9757,2.0561,0;.3439,4.7052,0;-.641,4.5319,0;-2.7799,-4.4115,0;-1.0492,-4.2898,0;-2.7094,-5.4142,0;-.9787,-5.2925,0;-1.9494,-3.8544,0;4.9888,1.8833,0;.0019,3.7635,0;-.6415,2.9979,0;-2.8393,-7.2739,0;-.3581,-3.0422,0;.8679,-.4978,0;0,1.0057,0;-1.3627,-3.0446,0;3.4735,1.0079,0;-1.8084,-5.8598,0;-.8653,-.5012,0;.8679,3.2635,0;2.5985,2.5124,0;.4202,-1.9329,0;-2.1483,-1.9383,0;2.6037,-.9989,0;3.9078,-.2479,0;6.0666,.8666,0;5.3124,.7332,0;5.9761,2.5561,0;6.468,1.9691,0;.3439,5.2052,0;.8363,4.6186,0;-1.0743,4.2824,0;-.8117,5.0019,0;-2.9825,-3.9544,0;-3.2651,-4.5321,0;-.5518,-4.3414,0;-.9125,-3.8089,0;-3.2066,-5.3611,0;-2.8489,-5.8943,0;-.7734,-5.7484,0;-.4938,-5.1704,0;-2.2965,-3.4945,0;4.818,2.3532,0;-.2587,2.6762,0;-1.0243,3.3196,0;-.9631,2.6151,0;-3.2434,-6.9794,0;-2.4353,-7.5685,0;-3.1339,-7.678,0;-1.2987,-.2518,0;1.3009,3.5135,0;-1.4603,-6.2187,0;
Duplicates	CHEMBL5193495_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193495_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193495_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193495_p7.sdf