CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195701 (2538433)

Formula C₁₈H₁₇N₅O

MW 319.37

InChIKey FRMRMICQRLBKQN-UQTXSIHNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 3.5851

PSA 93.79

MR 93.9521

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.3987

PM7_Total_Energy_ev -3665.80911

PM7_Electronic_Energy_ev -27183.5015

PM7_Dipole_Debye 5.14938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -1.186

PM7_COSMO_Area_square_ang 343.31

PM7_COSMO_Volue_cubic_ang 377.05

PM7_Electron_Affinity_ev 1.186

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 7.655

PM7_Global_Hardness_ev 3.8275

PM7_Global_Softness_ev 0.2612671456564337

PM7_Chemical_Potential_ev -5.0135

PM7_Electronigativity_ev 5.0135

PM7_Back_Donation_Energy_ev -0.956875

PM7_Electrophilicity_ev 3.2834986610058787

OPENEYE_Name ~{N}-[8-amino-6-(4-methyl-3-pyridyl)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

SMILES c1cncc(c1C)c2cc3cc(ncc3c(n2)N)NC(=O)C4CC4

Canonical_SMILES O=C(C1CC1)Nc1ncc2c(c1)cc(nc2N)c1cnccc1C

InChI 1/C18H17N5O/c1-10-4-5-20-8-13(10)15-6-12-7-16(23-18(24)11-2-3-11)21-9-14(12)17(19)22-15/h4-9,11H,2-3H2,1H3,(H2,19,22)(H,21,23,24)/f/h23H,19H2

InChI_3D 1S/C18H17N5O/c1-10-4-5-20-8-13(10)15-6-12-7-16(23-18(24)11-2-3-11)21-9-14(12)17(19)22-15/h4-9,11H,2-3H2,1H3,(H2,19,22)(H,21,23,24)

AuxInfo 1/1/N:18,15,16,1,4,2,3,6,5,10,17,7,9,8,11,12,13,14,22,19,20,21,23,24/E:(2,3)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;;d1;;;d2s3;s5s7;s6;s1d9;s2s9;d3;d8;;;s15;s14s15s16;s10;s4d6;d5s12;d11s13;s13;s12s14;d14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s18;s18;s18;s22;s22;s23;/rC:-3.471,-.002,0;;1.7332,-.006,0;-3.471,-1.0072,0;1.7418,2.0118,0;-1.736,-1.0072,0;.8664,.4993,0;.8707,1.5082,0;-1.736,-.002,0;-2.6035,.4955,0;-.8707,.4993,0;2.6098,.492,0;0,2.0178,0;4.3418,.4823,0;5.8539,.7408,0;6.191,-.2007,0;5.205,-.0226,0;-2.6035,1.4955,0;-2.6035,-1.5149,0;2.6141,1.5007,0;-.8707,1.5082,0;0,3.0178,0;3.473,-.0129,0;4.3474,1.4823,0;-3.9036,.2486,0;.0005,-.5,0;1.7304,-.506,0;-3.9047,-1.2559,0;1.7433,2.5118,0;-1.3022,-1.2559,0;6.2883,.9884,0;5.5348,1.1258,0;6.1887,-.7007,0;6.6838,-.1162,0;5.0317,-.4916,0;-2.1035,1.4955,0;-3.1035,1.4955,0;-2.6035,1.9955,0;-.433,3.2678,0;.433,3.2678,0;3.4702,-.5128,0;

Duplicates CHEMBL5195701

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195701.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195701.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195701.sdf

Formula	C₁₈H₁₇N₅O
MW	319.37
InChIKey	FRMRMICQRLBKQN-UQTXSIHNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	3.5851
PSA	93.79
MR	93.9521
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.3987
PM7_Total_Energy_ev	-3665.80911
PM7_Electronic_Energy_ev	-27183.5015
PM7_Dipole_Debye	5.14938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-1.186
PM7_COSMO_Area_square_ang	343.31
PM7_COSMO_Volue_cubic_ang	377.05
PM7_Electron_Affinity_ev	1.186
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	7.655
PM7_Global_Hardness_ev	3.8275
PM7_Global_Softness_ev	0.2612671456564337
PM7_Chemical_Potential_ev	-5.0135
PM7_Electronigativity_ev	5.0135
PM7_Back_Donation_Energy_ev	-0.956875
PM7_Electrophilicity_ev	3.2834986610058787
OPENEYE_Name	~{N}-[8-amino-6-(4-methyl-3-pyridyl)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
SMILES	c1cncc(c1C)c2cc3cc(ncc3c(n2)N)NC(=O)C4CC4
Canonical_SMILES	O=C(C1CC1)Nc1ncc2c(c1)cc(nc2N)c1cnccc1C
InChI	1/C18H17N5O/c1-10-4-5-20-8-13(10)15-6-12-7-16(23-18(24)11-2-3-11)21-9-14(12)17(19)22-15/h4-9,11H,2-3H2,1H3,(H2,19,22)(H,21,23,24)/f/h23H,19H2
InChI_3D	1S/C18H17N5O/c1-10-4-5-20-8-13(10)15-6-12-7-16(23-18(24)11-2-3-11)21-9-14(12)17(19)22-15/h4-9,11H,2-3H2,1H3,(H2,19,22)(H,21,23,24)
AuxInfo	1/1/N:18,15,16,1,4,2,3,6,5,10,17,7,9,8,11,12,13,14,22,19,20,21,23,24/E:(2,3)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;;d1;;;d2s3;s5s7;s6;s1d9;s2s9;d3;d8;;;s15;s14s15s16;s10;s4d6;d5s12;d11s13;s13;s12s14;d14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s18;s18;s18;s22;s22;s23;/rC:-3.471,-.002,0;;1.7332,-.006,0;-3.471,-1.0072,0;1.7418,2.0118,0;-1.736,-1.0072,0;.8664,.4993,0;.8707,1.5082,0;-1.736,-.002,0;-2.6035,.4955,0;-.8707,.4993,0;2.6098,.492,0;0,2.0178,0;4.3418,.4823,0;5.8539,.7408,0;6.191,-.2007,0;5.205,-.0226,0;-2.6035,1.4955,0;-2.6035,-1.5149,0;2.6141,1.5007,0;-.8707,1.5082,0;0,3.0178,0;3.473,-.0129,0;4.3474,1.4823,0;-3.9036,.2486,0;.0005,-.5,0;1.7304,-.506,0;-3.9047,-1.2559,0;1.7433,2.5118,0;-1.3022,-1.2559,0;6.2883,.9884,0;5.5348,1.1258,0;6.1887,-.7007,0;6.6838,-.1162,0;5.0317,-.4916,0;-2.1035,1.4955,0;-3.1035,1.4955,0;-2.6035,1.9955,0;-.433,3.2678,0;.433,3.2678,0;3.4702,-.5128,0;
Duplicates	CHEMBL5195701
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195701.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195701.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195701.sdf