CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190645_p7 (2532895)

Formula C₂₁H₂₄N₇O

MW 390.47

InChIKey GVBZXJBCNDEVRT-YKNCHPKHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 2.2961

PSA 95

MR 121.293

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 246.15399

PM7_Total_Energy_ev -4493.40266

PM7_Electronic_Energy_ev -37019.26842

PM7_Dipole_Debye 8.92499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.546

PM7_LUMO_Energy_ev -4.576

PM7_COSMO_Area_square_ang 408.91

PM7_COSMO_Volue_cubic_ang 461.62

PM7_Electron_Affinity_ev 4.576

PM7_Ionization_Energy_ev 11.546

PM7_Energy_Gap_ev 6.97

PM7_Global_Hardness_ev 3.485

PM7_Global_Softness_ev 0.28694404591104733

PM7_Chemical_Potential_ev -8.061

PM7_Electronigativity_ev 8.061

PM7_Back_Donation_Energy_ev -0.87125

PM7_Electrophilicity_ev 9.322772022955524

OPENEYE_Name 3-ethyl-7-[[4-(1~{H}-pyrazolo[4,3-b]pyridin-6-yl)piperazin-1-ium-1-yl]methyl]-1~{H}-1,5-naphthyridin-2-one

SMILES c1c(cnc2c1[nH]c(=O)c(c2)CC)C[NH+]3CCN(CC3)c4cc5c(cn[nH]5)nc4

Canonical_SMILES CCc1cc2ncc(cc2[nH]c1=O)C[NH+]1CCN(CC1)c1cnc2c(c1)[nH]nc2

InChI 1/C21H23N7O/c1-2-15-8-17-18(25-21(15)29)7-14(10-22-17)13-27-3-5-28(6-4-27)16-9-19-20(23-11-16)12-24-26-19/h7-12H,2-6,13H2,1H3,(H,24,26)(H,25,29)/p+1/fC21H24N7O/h25-27H/q+1

InChI_3D 1S/C21H23N7O/c1-2-15-8-17-18(25-21(15)29)7-14(10-22-17)13-27-3-5-28(6-4-27)16-9-19-20(23-11-16)12-24-26-19/h7-12H,2-6,13H2,1H3,(H,24,26)(H,25,29)/p+1

AuxInfo 1/1/N:19,21,17,18,15,16,1,12,2,3,5,4,20,6,13,10,11,9,8,7,14,23,22,24,26,25,28,27,29/E:(3,4)(5,6)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s3;s4;d2s7;s1;s2d5;d9;s11;d12;s13;;;s15;s16;;s6;s13s19;s5d7;d3s11;d4;s8s24;s9s14;s10s15s16;s17s18s20;d14;s1;s2;s3;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;s26;s28;/rC:.8707,.5096,0;-4.4092,4.3663,0;0,-1.0089,0;-4.6291,6.9393,0;-2.7701,4.9648,0;;-4.0971,6.0842,0;-4.7459,5.3139,0;1.7414,0,0;-3.4181,4.1955,0;1.7371,-1.0089,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-2.0897,3.0863,0;-3.7192,2.4913,0;-1.7449,2.1422,0;-3.3745,1.5471,0;5.2069,-2.0259,0;-.8675,.4974,0;4.3437,-1.5211,0;-3.1133,5.9048,0;.8707,-1.5082,0;-5.6068,6.6975,0;-5.6788,5.6931,0;2.6125,.5036,0;-3.0751,3.2562,0;-2.3856,1.3679,0;4.3535,.4879,0;.8707,1.0096,0;-4.7313,3.9838,0;-.4326,-1.2595,0;-4.4409,7.4025,0;-2.2778,4.8778,0;2.6011,-2.0142,0;-2.0911,3.5863,0;-1.5974,3.1741,0;-4.1522,2.2412,0;-4.0403,2.8746,0;-1.3126,2.3934,0;-1.4217,1.7607,0;-3.3759,1.0471,0;-3.867,1.4608,0;4.9545,-2.4575,0;5.4593,-1.5943,0;5.6385,-2.2783,0;-1.1162,.0637,0;-.6188,.9312,0;4.0913,-1.9527,0;4.5961,-1.0895,0;-6.1033,5.4289,0;2.614,1.0036,0;-2.5571,.8982,0;

Duplicates CHEMBL5190645_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190645_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190645_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190645_p7.sdf

Formula	C₂₁H₂₄N₇O
MW	390.47
InChIKey	GVBZXJBCNDEVRT-YKNCHPKHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	2.2961
PSA	95
MR	121.293
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	246.15399
PM7_Total_Energy_ev	-4493.40266
PM7_Electronic_Energy_ev	-37019.26842
PM7_Dipole_Debye	8.92499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.546
PM7_LUMO_Energy_ev	-4.576
PM7_COSMO_Area_square_ang	408.91
PM7_COSMO_Volue_cubic_ang	461.62
PM7_Electron_Affinity_ev	4.576
PM7_Ionization_Energy_ev	11.546
PM7_Energy_Gap_ev	6.97
PM7_Global_Hardness_ev	3.485
PM7_Global_Softness_ev	0.28694404591104733
PM7_Chemical_Potential_ev	-8.061
PM7_Electronigativity_ev	8.061
PM7_Back_Donation_Energy_ev	-0.87125
PM7_Electrophilicity_ev	9.322772022955524
OPENEYE_Name	3-ethyl-7-[[4-(1~{H}-pyrazolo[4,3-b]pyridin-6-yl)piperazin-1-ium-1-yl]methyl]-1~{H}-1,5-naphthyridin-2-one
SMILES	c1c(cnc2c1[nH]c(=O)c(c2)CC)C[NH+]3CCN(CC3)c4cc5c(cn[nH]5)nc4
Canonical_SMILES	CCc1cc2ncc(cc2[nH]c1=O)C[NH+]1CCN(CC1)c1cnc2c(c1)[nH]nc2
InChI	1/C21H23N7O/c1-2-15-8-17-18(25-21(15)29)7-14(10-22-17)13-27-3-5-28(6-4-27)16-9-19-20(23-11-16)12-24-26-19/h7-12H,2-6,13H2,1H3,(H,24,26)(H,25,29)/p+1/fC21H24N7O/h25-27H/q+1
InChI_3D	1S/C21H23N7O/c1-2-15-8-17-18(25-21(15)29)7-14(10-22-17)13-27-3-5-28(6-4-27)16-9-19-20(23-11-16)12-24-26-19/h7-12H,2-6,13H2,1H3,(H,24,26)(H,25,29)/p+1
AuxInfo	1/1/N:19,21,17,18,15,16,1,12,2,3,5,4,20,6,13,10,11,9,8,7,14,23,22,24,26,25,28,27,29/E:(3,4)(5,6)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s3;s4;d2s7;s1;s2d5;d9;s11;d12;s13;;;s15;s16;;s6;s13s19;s5d7;d3s11;d4;s8s24;s9s14;s10s15s16;s17s18s20;d14;s1;s2;s3;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;s26;s28;/rC:.8707,.5096,0;-4.4092,4.3663,0;0,-1.0089,0;-4.6291,6.9393,0;-2.7701,4.9648,0;;-4.0971,6.0842,0;-4.7459,5.3139,0;1.7414,0,0;-3.4181,4.1955,0;1.7371,-1.0089,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-2.0897,3.0863,0;-3.7192,2.4913,0;-1.7449,2.1422,0;-3.3745,1.5471,0;5.2069,-2.0259,0;-.8675,.4974,0;4.3437,-1.5211,0;-3.1133,5.9048,0;.8707,-1.5082,0;-5.6068,6.6975,0;-5.6788,5.6931,0;2.6125,.5036,0;-3.0751,3.2562,0;-2.3856,1.3679,0;4.3535,.4879,0;.8707,1.0096,0;-4.7313,3.9838,0;-.4326,-1.2595,0;-4.4409,7.4025,0;-2.2778,4.8778,0;2.6011,-2.0142,0;-2.0911,3.5863,0;-1.5974,3.1741,0;-4.1522,2.2412,0;-4.0403,2.8746,0;-1.3126,2.3934,0;-1.4217,1.7607,0;-3.3759,1.0471,0;-3.867,1.4608,0;4.9545,-2.4575,0;5.4593,-1.5943,0;5.6385,-2.2783,0;-1.1162,.0637,0;-.6188,.9312,0;4.0913,-1.9527,0;4.5961,-1.0895,0;-6.1033,5.4289,0;2.614,1.0036,0;-2.5571,.8982,0;
Duplicates	CHEMBL5190645_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190645_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190645_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190645_p7.sdf