CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195464_p7 (2538188)

Formula C₂₄H₃₀N₁₁O

MW 488.57

InChIKey IUDOKPJBZNRNCM-NBBZECMDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 7

Number_Bonds 72

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 1.34

logP 2.3785

PSA 124.81

MR 140.346

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 339.97241

PM7_Total_Energy_ev -5684.64393

PM7_Electronic_Energy_ev -54004.87346

PM7_Dipole_Debye 35.12247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.247

PM7_LUMO_Energy_ev -3.76

PM7_COSMO_Area_square_ang 488.35

PM7_COSMO_Volue_cubic_ang 569.48

PM7_Electron_Affinity_ev 3.76

PM7_Ionization_Energy_ev 10.247

PM7_Energy_Gap_ev 6.487

PM7_Global_Hardness_ev 3.2435

PM7_Global_Softness_ev 0.3083089255433945

PM7_Chemical_Potential_ev -7.0035

PM7_Electronigativity_ev 7.0035

PM7_Back_Donation_Energy_ev -0.810875

PM7_Electrophilicity_ev 7.5611241328811465

OPENEYE_Name 2-[[1-(2-methyl-2-azoniaspiro[3.3]heptan-6-yl)pyrazol-4-yl]amino]-4-[(1-methylcyclopropyl)amino]-6-(1-methyltriazol-4-yl)pyrido[4,3-d]pyrimidin-5-one

SMILES c1c(cn(n1)C2CC3(C2)C[NH+](C3)C)Nc4nc5c(c(n4)NC6(CC6)C)c(=O)n(cc5)c7cn(nn7)C

Canonical_SMILES C[N@@H+]1C[C@]2(C1)C[C@@H](C2)n1ncc(c1)Nc1nc(NC2(C)CC2)c2c(n1)ccn(c2=O)c1nnn(c1)C

InChI 1/C24H29N11O/c1-23(5-6-23)29-20-19-17(4-7-34(21(19)36)18-12-33(3)31-30-18)27-22(28-20)26-15-10-25-35(11-15)16-8-24(9-16)13-32(2)14-24/h4,7,10-12,16H,5-6,8-9,13-14H2,1-3H3,(H2,26,27,28,29)/p+1/fC24H30N11O/h26,29,32H/q+1

InChI_3D 1S/C24H29N11O/c1-23(5-6-23)29-20-19-17(4-7-34(21(19)36)18-12-33(3)31-30-18)27-22(28-20)26-15-10-25-35(11-15)16-8-24(9-16)13-32(2)14-24/h4,7,10-12,16H,5-6,8-9,13-14H2,1-3H3,(H2,26,27,28,29)/p+1

AuxInfo 1/1/N:22,24,23,10,13,14,11,15,16,1,2,3,17,18,5,19,6,7,4,8,12,9,21,20,25,34,26,28,35,27,29,33,31,32,30,36/E:(5,6)(8,9)(13,14)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1d2;d4;d3;s4;;s6;d10;s4;;s13;;;;;s15s16;s15s16s17s18;s13s14;s21;;;d1;s6d9;s7;d8s9;d27;s2s19s25;s3s23s29;s7s11s12;s17s18s24;s5s9;s8s21;d12;s1;s2;s3;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s34;s35;s33;/rC:-1.8393,.9917,0;-2.6469,-.4099,0;4.4449,2.5025,0;1.7358,1.0057,0;-1.732,-.0025,0;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;-4.4194,1.2211,0;-5.3076,.1207,0;-5.5198,2.1094,0;-6.4081,1.0089,0;-4.3133,.2267,0;-5.4137,1.115,0;.0019,3.7635,0;-.6415,2.9979,0;5.8263,3.6302,0;-8.2543,1.8178,0;-2.8171,1.203,0;.8679,-.4978,0;5.255,1.1022,0;0,1.0057,0;5.9258,1.846,0;-3.319,.3327,0;5.4224,2.7154,0;3.4735,1.0079,0;-6.5141,2.0033,0;-.8653,-.5012,0;.8679,3.2635,0;2.5985,2.5124,0;-1.4676,1.3262,0;-2.7502,-.8991,0;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;-4.4724,1.7183,0;-3.9222,1.2741,0;-5.2546,-.3765,0;-5.8048,.0676,0;-5.5729,2.6065,0;-5.0227,2.1624,0;-6.355,.5117,0;-6.9053,.9559,0;-4.2603,-.2705,0;-.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;-8.2012,1.3206,0;-8.3073,2.315,0;-8.7514,1.7648,0;-.8646,-1.0012,0;1.3009,3.5135,0;-6.5671,2.5005,0;

Duplicates CHEMBL5195464_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195464_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195464_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195464_p7.sdf

Formula	C₂₄H₃₀N₁₁O
MW	488.57
InChIKey	IUDOKPJBZNRNCM-NBBZECMDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	7
Number_Bonds	72
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	1.34
logP	2.3785
PSA	124.81
MR	140.346
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	339.97241
PM7_Total_Energy_ev	-5684.64393
PM7_Electronic_Energy_ev	-54004.87346
PM7_Dipole_Debye	35.12247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.247
PM7_LUMO_Energy_ev	-3.76
PM7_COSMO_Area_square_ang	488.35
PM7_COSMO_Volue_cubic_ang	569.48
PM7_Electron_Affinity_ev	3.76
PM7_Ionization_Energy_ev	10.247
PM7_Energy_Gap_ev	6.487
PM7_Global_Hardness_ev	3.2435
PM7_Global_Softness_ev	0.3083089255433945
PM7_Chemical_Potential_ev	-7.0035
PM7_Electronigativity_ev	7.0035
PM7_Back_Donation_Energy_ev	-0.810875
PM7_Electrophilicity_ev	7.5611241328811465
OPENEYE_Name	2-[[1-(2-methyl-2-azoniaspiro[3.3]heptan-6-yl)pyrazol-4-yl]amino]-4-[(1-methylcyclopropyl)amino]-6-(1-methyltriazol-4-yl)pyrido[4,3-d]pyrimidin-5-one
SMILES	c1c(cn(n1)C2CC3(C2)C[NH+](C3)C)Nc4nc5c(c(n4)NC6(CC6)C)c(=O)n(cc5)c7cn(nn7)C
Canonical_SMILES	C[N@@H+]1C[C@]2(C1)C[C@@H](C2)n1ncc(c1)Nc1nc(NC2(C)CC2)c2c(n1)ccn(c2=O)c1nnn(c1)C
InChI	1/C24H29N11O/c1-23(5-6-23)29-20-19-17(4-7-34(21(19)36)18-12-33(3)31-30-18)27-22(28-20)26-15-10-25-35(11-15)16-8-24(9-16)13-32(2)14-24/h4,7,10-12,16H,5-6,8-9,13-14H2,1-3H3,(H2,26,27,28,29)/p+1/fC24H30N11O/h26,29,32H/q+1
InChI_3D	1S/C24H29N11O/c1-23(5-6-23)29-20-19-17(4-7-34(21(19)36)18-12-33(3)31-30-18)27-22(28-20)26-15-10-25-35(11-15)16-8-24(9-16)13-32(2)14-24/h4,7,10-12,16H,5-6,8-9,13-14H2,1-3H3,(H2,26,27,28,29)/p+1
AuxInfo	1/1/N:22,24,23,10,13,14,11,15,16,1,2,3,17,18,5,19,6,7,4,8,12,9,21,20,25,34,26,28,35,27,29,33,31,32,30,36/E:(5,6)(8,9)(13,14)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1d2;d4;d3;s4;;s6;d10;s4;;s13;;;;;s15s16;s15s16s17s18;s13s14;s21;;;d1;s6d9;s7;d8s9;d27;s2s19s25;s3s23s29;s7s11s12;s17s18s24;s5s9;s8s21;d12;s1;s2;s3;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s34;s35;s33;/rC:-1.8393,.9917,0;-2.6469,-.4099,0;4.4449,2.5025,0;1.7358,1.0057,0;-1.732,-.0025,0;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;-4.4194,1.2211,0;-5.3076,.1207,0;-5.5198,2.1094,0;-6.4081,1.0089,0;-4.3133,.2267,0;-5.4137,1.115,0;.0019,3.7635,0;-.6415,2.9979,0;5.8263,3.6302,0;-8.2543,1.8178,0;-2.8171,1.203,0;.8679,-.4978,0;5.255,1.1022,0;0,1.0057,0;5.9258,1.846,0;-3.319,.3327,0;5.4224,2.7154,0;3.4735,1.0079,0;-6.5141,2.0033,0;-.8653,-.5012,0;.8679,3.2635,0;2.5985,2.5124,0;-1.4676,1.3262,0;-2.7502,-.8991,0;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;-4.4724,1.7183,0;-3.9222,1.2741,0;-5.2546,-.3765,0;-5.8048,.0676,0;-5.5729,2.6065,0;-5.0227,2.1624,0;-6.355,.5117,0;-6.9053,.9559,0;-4.2603,-.2705,0;-.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;-8.2012,1.3206,0;-8.3073,2.315,0;-8.7514,1.7648,0;-.8646,-1.0012,0;1.3009,3.5135,0;-6.5671,2.5005,0;
Duplicates	CHEMBL5195464_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195464_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195464_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195464_p7.sdf