CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197788 (2540681)

Formula C₁₈H₂₃N₅O

MW 325.41

InChIKey WIMYXIDFXOAJPL-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 2.9144

PSA 77.04

MR 97.7099

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.55467

PM7_Total_Energy_ev -3747.71185

PM7_Electronic_Energy_ev -30331.23619

PM7_Dipole_Debye 4.87823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 343.87

PM7_COSMO_Volue_cubic_ang 393.86

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 8.277

PM7_Global_Hardness_ev 4.1385

PM7_Global_Softness_ev 0.24163344206838228

PM7_Chemical_Potential_ev -4.4815

PM7_Electronigativity_ev 4.4815

PM7_Back_Donation_Energy_ev -1.034625

PM7_Electrophilicity_ev 2.4264639664129515

OPENEYE_Name 8-amino-2-cyclohexyl-5-(1-methylpyrazol-4-yl)-3,4-dihydro-2,7-naphthyridin-1-one

SMILES c1c(c2c(c(n1)N)C(=O)N(CC2)C3CCCCC3)c4cnn(c4)C

Canonical_SMILES Cn1ncc(c1)c1cnc(c2c1CCN(C2=O)C1CCCCC1)N

InChI 1/C18H23N5O/c1-22-11-12(9-21-22)15-10-20-17(19)16-14(15)7-8-23(18(16)24)13-5-3-2-4-6-13/h9-11,13H,2-8H2,1H3,(H2,19,20)/f/h19H2

InChI_3D 1S/C18H23N5O/c1-22-11-12(9-21-22)15-10-20-17(19)16-14(15)7-8-23(18(16)24)13-5-3-2-4-6-13/h9-11,13H,2-8H2,1H3,(H2,19,20)

AuxInfo 1/1/N:18,11,12,13,14,15,10,16,2,1,3,5,17,7,4,6,8,9,23,19,20,21,22,24/E:(3,4)(5,6)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2d3s4;;s4d6;s6;s6;s7;;s11;s11;s12;s13;s10;s14s15;;s1d8;d2;s3s18s20;s9s16s17;s8;d9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s23;s23;/rC:-.8707,.4993,0;.8099,-1.5879,0;-.8078,-1.5906,0;;.0011,-1,0;.8707,1.5082,0;.8664,.4993,0;0,2.0178,0;1.7418,2.0118,0;1.7332,-.006,0;4.8282,4.2544,0;3.8423,4.087,0;5.4707,3.4881,0;3.4954,3.1435,0;5.1237,2.5447,0;2.6098,.492,0;4.1343,2.3676,0;-1.0853,-3.3527,0;-.8707,1.5082,0;.5063,-2.5412,0;-.4983,-2.5432,0;2.6141,1.5007,0;0,3.0178,0;1.7447,3.0118,0;-1.3033,.2487,0;1.285,-1.4321,0;-1.2835,-1.4366,0;2.0523,-.391,0;1.4099,-.3874,0;5.2619,4.5034,0;4.6593,4.725,0;3.845,4.587,0;3.3503,4.1759,0;5.9031,3.237,0;5.7926,3.8706,0;3.0637,3.3959,0;3.1712,2.7629,0;5.124,2.0447,0;5.616,2.4571,0;3.1026,.5763,0;2.778,.0211,0;4.3046,1.8975,0;-.6805,-3.6462,0;-1.4901,-3.0592,0;-1.3788,-3.7575,0;-.433,3.2678,0;.433,3.2678,0;

Duplicates CHEMBL5197788

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197788.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197788.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197788.sdf

Formula	C₁₈H₂₃N₅O
MW	325.41
InChIKey	WIMYXIDFXOAJPL-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	2.9144
PSA	77.04
MR	97.7099
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.55467
PM7_Total_Energy_ev	-3747.71185
PM7_Electronic_Energy_ev	-30331.23619
PM7_Dipole_Debye	4.87823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	343.87
PM7_COSMO_Volue_cubic_ang	393.86
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	8.277
PM7_Global_Hardness_ev	4.1385
PM7_Global_Softness_ev	0.24163344206838228
PM7_Chemical_Potential_ev	-4.4815
PM7_Electronigativity_ev	4.4815
PM7_Back_Donation_Energy_ev	-1.034625
PM7_Electrophilicity_ev	2.4264639664129515
OPENEYE_Name	8-amino-2-cyclohexyl-5-(1-methylpyrazol-4-yl)-3,4-dihydro-2,7-naphthyridin-1-one
SMILES	c1c(c2c(c(n1)N)C(=O)N(CC2)C3CCCCC3)c4cnn(c4)C
Canonical_SMILES	Cn1ncc(c1)c1cnc(c2c1CCN(C2=O)C1CCCCC1)N
InChI	1/C18H23N5O/c1-22-11-12(9-21-22)15-10-20-17(19)16-14(15)7-8-23(18(16)24)13-5-3-2-4-6-13/h9-11,13H,2-8H2,1H3,(H2,19,20)/f/h19H2
InChI_3D	1S/C18H23N5O/c1-22-11-12(9-21-22)15-10-20-17(19)16-14(15)7-8-23(18(16)24)13-5-3-2-4-6-13/h9-11,13H,2-8H2,1H3,(H2,19,20)
AuxInfo	1/1/N:18,11,12,13,14,15,10,16,2,1,3,5,17,7,4,6,8,9,23,19,20,21,22,24/E:(3,4)(5,6)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2d3s4;;s4d6;s6;s6;s7;;s11;s11;s12;s13;s10;s14s15;;s1d8;d2;s3s18s20;s9s16s17;s8;d9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s23;s23;/rC:-.8707,.4993,0;.8099,-1.5879,0;-.8078,-1.5906,0;;.0011,-1,0;.8707,1.5082,0;.8664,.4993,0;0,2.0178,0;1.7418,2.0118,0;1.7332,-.006,0;4.8282,4.2544,0;3.8423,4.087,0;5.4707,3.4881,0;3.4954,3.1435,0;5.1237,2.5447,0;2.6098,.492,0;4.1343,2.3676,0;-1.0853,-3.3527,0;-.8707,1.5082,0;.5063,-2.5412,0;-.4983,-2.5432,0;2.6141,1.5007,0;0,3.0178,0;1.7447,3.0118,0;-1.3033,.2487,0;1.285,-1.4321,0;-1.2835,-1.4366,0;2.0523,-.391,0;1.4099,-.3874,0;5.2619,4.5034,0;4.6593,4.725,0;3.845,4.587,0;3.3503,4.1759,0;5.9031,3.237,0;5.7926,3.8706,0;3.0637,3.3959,0;3.1712,2.7629,0;5.124,2.0447,0;5.616,2.4571,0;3.1026,.5763,0;2.778,.0211,0;4.3046,1.8975,0;-.6805,-3.6462,0;-1.4901,-3.0592,0;-1.3788,-3.7575,0;-.433,3.2678,0;.433,3.2678,0;
Duplicates	CHEMBL5197788
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197788.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197788.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197788.sdf