CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193024_p7 (2535478)

Formula C₂₂H₂₉N₈O

MW 421.52

InChIKey HRFWKBWFXMXLPG-SIZDMPHMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 5

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 1.15

logP 2.7978

PSA 94.1

MR 125.429

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 265.27678

PM7_Total_Energy_ev -4868.71329

PM7_Electronic_Energy_ev -44442.17118

PM7_Dipole_Debye 28.03123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.274

PM7_LUMO_Energy_ev -3.752

PM7_COSMO_Area_square_ang 432.71

PM7_COSMO_Volue_cubic_ang 505.39

PM7_Electron_Affinity_ev 3.752

PM7_Ionization_Energy_ev 10.274

PM7_Energy_Gap_ev 6.522

PM7_Global_Hardness_ev 3.261

PM7_Global_Softness_ev 0.306654400490647

PM7_Chemical_Potential_ev -7.013

PM7_Electronigativity_ev 7.013

PM7_Back_Donation_Energy_ev -0.81525

PM7_Electrophilicity_ev 7.540964274762342

OPENEYE_Name 6-methyl-2-[[1-(2-methyl-2-azoniaspiro[3.3]heptan-6-yl)pyrazol-4-yl]amino]-4-[(1-methylcyclopropyl)amino]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)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)C

InChI 1/C22H28N8O/c1-21(5-6-21)27-18-17-16(4-7-29(3)19(17)31)25-20(26-18)24-14-10-23-30(11-14)15-8-22(9-15)12-28(2)13-22/h4,7,10-11,15H,5-6,8-9,12-13H2,1-3H3,(H2,24,25,26,27)/p+1/fC22H29N8O/h24,27-28H/q+1

InChI_3D 1S/C22H28N8O/c1-21(5-6-21)27-18-17-16(4-7-29(3)19(17)31)25-20(26-18)24-14-10-23-30(11-14)15-8-22(9-15)12-28(2)13-22/h4,7,10-11,15H,5-6,8-9,12-13H2,1-3H3,(H2,24,25,26,27)/p+1

AuxInfo 1/1/N:20,22,21,8,11,12,9,13,14,1,2,15,16,4,17,5,3,6,10,7,19,18,23,29,24,25,30,28,27,26,31/E:(5,6)(8,9)(12,13)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;d3;s3;;s5;d8;s3;;s11;;;;;s13s14;s13s14s15s16;s11s12;s19;;;d1;s5d7;d6s7;s2s17s23;s9s10s21;s15s16s22;s4s7;s6s19;d10;s1;s2;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s29;s30;s28;/rC:-1.8393,.9917,0;-2.6469,-.4099,0;1.7358,1.0057,0;-1.732,-.0025,0;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;-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;4.3394,1.5081,0;-8.2543,1.8178,0;-2.8171,1.203,0;.8679,-.4978,0;0,1.0057,0;-3.319,.3327,0;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;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;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;-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 CHEMBL5193024_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193024_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193024_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193024_p7.sdf

Formula	C₂₂H₂₉N₈O
MW	421.52
InChIKey	HRFWKBWFXMXLPG-SIZDMPHMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	5
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	1.15
logP	2.7978
PSA	94.1
MR	125.429
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	265.27678
PM7_Total_Energy_ev	-4868.71329
PM7_Electronic_Energy_ev	-44442.17118
PM7_Dipole_Debye	28.03123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.274
PM7_LUMO_Energy_ev	-3.752
PM7_COSMO_Area_square_ang	432.71
PM7_COSMO_Volue_cubic_ang	505.39
PM7_Electron_Affinity_ev	3.752
PM7_Ionization_Energy_ev	10.274
PM7_Energy_Gap_ev	6.522
PM7_Global_Hardness_ev	3.261
PM7_Global_Softness_ev	0.306654400490647
PM7_Chemical_Potential_ev	-7.013
PM7_Electronigativity_ev	7.013
PM7_Back_Donation_Energy_ev	-0.81525
PM7_Electrophilicity_ev	7.540964274762342
OPENEYE_Name	6-methyl-2-[[1-(2-methyl-2-azoniaspiro[3.3]heptan-6-yl)pyrazol-4-yl]amino]-4-[(1-methylcyclopropyl)amino]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)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)C
InChI	1/C22H28N8O/c1-21(5-6-21)27-18-17-16(4-7-29(3)19(17)31)25-20(26-18)24-14-10-23-30(11-14)15-8-22(9-15)12-28(2)13-22/h4,7,10-11,15H,5-6,8-9,12-13H2,1-3H3,(H2,24,25,26,27)/p+1/fC22H29N8O/h24,27-28H/q+1
InChI_3D	1S/C22H28N8O/c1-21(5-6-21)27-18-17-16(4-7-29(3)19(17)31)25-20(26-18)24-14-10-23-30(11-14)15-8-22(9-15)12-28(2)13-22/h4,7,10-11,15H,5-6,8-9,12-13H2,1-3H3,(H2,24,25,26,27)/p+1
AuxInfo	1/1/N:20,22,21,8,11,12,9,13,14,1,2,15,16,4,17,5,3,6,10,7,19,18,23,29,24,25,30,28,27,26,31/E:(5,6)(8,9)(12,13)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;d3;s3;;s5;d8;s3;;s11;;;;;s13s14;s13s14s15s16;s11s12;s19;;;d1;s5d7;d6s7;s2s17s23;s9s10s21;s15s16s22;s4s7;s6s19;d10;s1;s2;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s29;s30;s28;/rC:-1.8393,.9917,0;-2.6469,-.4099,0;1.7358,1.0057,0;-1.732,-.0025,0;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;-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;4.3394,1.5081,0;-8.2543,1.8178,0;-2.8171,1.203,0;.8679,-.4978,0;0,1.0057,0;-3.319,.3327,0;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;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;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;-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	CHEMBL5193024_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193024_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193024_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193024_p7.sdf