CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190559_p7 (2532797)

Formula C₂₃H₃₀N₁₁O

MW 476.56

InChIKey FSTKHDKXJSSGJP-MPNPLLELNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 1.39

logP 2.3785

PSA 124.81

MR 137.913

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 300.44885

PM7_Total_Energy_ev -5563.22511

PM7_Electronic_Energy_ev -53295.08113

PM7_Dipole_Debye 30.43154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.42

PM7_LUMO_Energy_ev -4.105

PM7_COSMO_Area_square_ang 470.33

PM7_COSMO_Volue_cubic_ang 567.98

PM7_Electron_Affinity_ev 4.105

PM7_Ionization_Energy_ev 10.42

PM7_Energy_Gap_ev 6.315

PM7_Global_Hardness_ev 3.1575

PM7_Global_Softness_ev 0.3167062549485352

PM7_Chemical_Potential_ev -7.2625

PM7_Electronigativity_ev 7.2625

PM7_Back_Donation_Energy_ev -0.789375

PM7_Electrophilicity_ev 8.35216250989707

OPENEYE_Name 4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-1-ium-4-yl)pyrazol-4-yl]amino]-6-(1-methyltriazol-4-yl)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)c6cn(nn6)C

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)n1ncc(c1)Nc1nc(NC2(C)CC2)c2c(n1)ccn(c2=O)c1nnn(c1)C

InChI 1/C23H29N11O/c1-23(7-8-23)28-20-19-17(6-11-33(21(19)35)18-14-32(3)30-29-18)26-22(27-20)25-15-12-24-34(13-15)16-4-9-31(2)10-5-16/h6,11-14,16H,4-5,7-10H2,1-3H3,(H2,25,26,27,28)/p+1/fC23H30N11O/h25,28,31H/q+1

InChI_3D 1S/C23H29N11O/c1-23(7-8-23)28-20-19-17(6-11-33(21(19)35)18-14-32(3)30-29-18)26-22(27-20)25-15-12-24-34(13-15)16-4-9-31(2)10-5-16/h6,11-14,16H,4-5,7-10H2,1-3H3,(H2,25,26,27,28)/p+1

AuxInfo 1/1/N:21,23,22,15,16,10,13,14,17,18,11,1,2,3,5,19,6,7,4,8,12,9,20,24,33,25,27,34,26,28,32,30,31,29,35/E:(4,5)(7,8)(9,10)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1d2;d4;d3;s4;;s6;d10;s4;;s13;;;s15;s16;s15s16;s13s14;s20;;;d1;s6d9;s7;d8s9;d26;s2s19s24;s3s22s28;s7s11s12;s17s18s23;s5s9;s8s20;d12;s1;s2;s3;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s33;s34;s32;/rC:-.0549,-2.0889,0;-1.6725,-2.0921,0;4.4449,2.5025,0;1.7358,1.0057,0;-.8639,-1.5012,0;1.7371,0,0;4.3394,1.5081,0;.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;-2.7799,-4.4115,0;-1.0492,-4.2898,0;-2.7094,-5.4142,0;-.9787,-5.2925,0;-1.9494,-3.8544,0;.0019,3.7635,0;-.6415,2.9979,0;5.8263,3.6302,0;-2.8393,-7.2739,0;-.3581,-3.0422,0;.8679,-.4978,0;5.255,1.1022,0;0,1.0057,0;5.9258,1.846,0;-1.3627,-3.0446,0;5.4224,2.7154,0;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;4.0727,2.8363,0;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;-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;-.2587,2.6762,0;-1.0243,3.3196,0;-.9631,2.6151,0;5.3689,3.8321,0;6.2837,3.4282,0;6.0283,4.0876,0;-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 CHEMBL5190559_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190559_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190559_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190559_p7.sdf

Formula	C₂₃H₃₀N₁₁O
MW	476.56
InChIKey	FSTKHDKXJSSGJP-MPNPLLELNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	1.39
logP	2.3785
PSA	124.81
MR	137.913
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	300.44885
PM7_Total_Energy_ev	-5563.22511
PM7_Electronic_Energy_ev	-53295.08113
PM7_Dipole_Debye	30.43154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.42
PM7_LUMO_Energy_ev	-4.105
PM7_COSMO_Area_square_ang	470.33
PM7_COSMO_Volue_cubic_ang	567.98
PM7_Electron_Affinity_ev	4.105
PM7_Ionization_Energy_ev	10.42
PM7_Energy_Gap_ev	6.315
PM7_Global_Hardness_ev	3.1575
PM7_Global_Softness_ev	0.3167062549485352
PM7_Chemical_Potential_ev	-7.2625
PM7_Electronigativity_ev	7.2625
PM7_Back_Donation_Energy_ev	-0.789375
PM7_Electrophilicity_ev	8.35216250989707
OPENEYE_Name	4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-1-ium-4-yl)pyrazol-4-yl]amino]-6-(1-methyltriazol-4-yl)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)c6cn(nn6)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)n1ncc(c1)Nc1nc(NC2(C)CC2)c2c(n1)ccn(c2=O)c1nnn(c1)C
InChI	1/C23H29N11O/c1-23(7-8-23)28-20-19-17(6-11-33(21(19)35)18-14-32(3)30-29-18)26-22(27-20)25-15-12-24-34(13-15)16-4-9-31(2)10-5-16/h6,11-14,16H,4-5,7-10H2,1-3H3,(H2,25,26,27,28)/p+1/fC23H30N11O/h25,28,31H/q+1
InChI_3D	1S/C23H29N11O/c1-23(7-8-23)28-20-19-17(6-11-33(21(19)35)18-14-32(3)30-29-18)26-22(27-20)25-15-12-24-34(13-15)16-4-9-31(2)10-5-16/h6,11-14,16H,4-5,7-10H2,1-3H3,(H2,25,26,27,28)/p+1
AuxInfo	1/1/N:21,23,22,15,16,10,13,14,17,18,11,1,2,3,5,19,6,7,4,8,12,9,20,24,33,25,27,34,26,28,32,30,31,29,35/E:(4,5)(7,8)(9,10)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1d2;d4;d3;s4;;s6;d10;s4;;s13;;;s15;s16;s15s16;s13s14;s20;;;d1;s6d9;s7;d8s9;d26;s2s19s24;s3s22s28;s7s11s12;s17s18s23;s5s9;s8s20;d12;s1;s2;s3;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s33;s34;s32;/rC:-.0549,-2.0889,0;-1.6725,-2.0921,0;4.4449,2.5025,0;1.7358,1.0057,0;-.8639,-1.5012,0;1.7371,0,0;4.3394,1.5081,0;.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;-2.7799,-4.4115,0;-1.0492,-4.2898,0;-2.7094,-5.4142,0;-.9787,-5.2925,0;-1.9494,-3.8544,0;.0019,3.7635,0;-.6415,2.9979,0;5.8263,3.6302,0;-2.8393,-7.2739,0;-.3581,-3.0422,0;.8679,-.4978,0;5.255,1.1022,0;0,1.0057,0;5.9258,1.846,0;-1.3627,-3.0446,0;5.4224,2.7154,0;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;4.0727,2.8363,0;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;-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;-.2587,2.6762,0;-1.0243,3.3196,0;-.9631,2.6151,0;5.3689,3.8321,0;6.2837,3.4282,0;6.0283,4.0876,0;-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	CHEMBL5190559_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190559_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190559_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190559_p7.sdf