CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196975 (2539822)

Formula C₁₈H₂₃N₅O

MW 325.41

InChIKey YMIOTOCLTHRZTC-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 2.1

logP 2.9144

PSA 77.04

MR 97.7099

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.15198

PM7_Total_Energy_ev -3747.68307

PM7_Electronic_Energy_ev -30441.01722

PM7_Dipole_Debye 6.53875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.574

PM7_LUMO_Energy_ev -0.279

PM7_COSMO_Area_square_ang 343.9

PM7_COSMO_Volue_cubic_ang 394.9

PM7_Electron_Affinity_ev 0.279

PM7_Ionization_Energy_ev 8.574

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -4.4265

PM7_Electronigativity_ev 4.4265

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 2.362134086799277

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

SMILES c1cn(nc1c2cnc(c3c2CCN(C3=O)C4CCCCC4)N)C

Canonical_SMILES Cn1ccc(n1)c1cnc(c2c1CCN(C2=O)C1CCCCC1)N

InChI 1/C18H23N5O/c1-22-9-8-15(21-22)14-11-20-17(19)16-13(14)7-10-23(18(16)24)12-5-3-2-4-6-12/h8-9,11-12H,2-7,10H2,1H3,(H2,19,20)/f/h19H2

InChI_3D 1S/C18H23N5O/c1-22-9-8-15(21-22)14-11-20-17(19)16-13(14)7-10-23(18(16)24)12-5-3-2-4-6-12/h8-9,11-12H,2-7,10H2,1H3,(H2,19,20)

AuxInfo 1/1/N:18,11,12,13,14,15,10,1,3,16,2,17,6,4,7,5,8,9,23,19,20,21,22,24/E:(3,4)(5,6)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s4d5;s1s4;s5;s5;s6;;s11;s11;s12;s13;s10;s14s15;;s2d8;d7;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:.8124,-1.5844,0;-.8707,.4993,0;.5044,-2.5374,0;;.8707,1.5082,0;.8664,.4993,0;.0011,-1,0;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;-1.0826,-3.352,0;-.8707,1.5082,0;-.8094,-1.5864,0;-.4972,-2.5413,0;2.6141,1.5007,0;0,3.0178,0;1.7447,3.0118,0;1.2875,-1.4286,0;-1.3033,.2487,0;.7993,-2.9411,0;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;-1.488,-3.0592,0;-.6773,-3.6447,0;-1.3754,-3.7573,0;-.433,3.2678,0;.433,3.2678,0;

Duplicates CHEMBL5196975

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196975.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196975.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196975.sdf

Formula	C₁₈H₂₃N₅O
MW	325.41
InChIKey	YMIOTOCLTHRZTC-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	2.1
logP	2.9144
PSA	77.04
MR	97.7099
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.15198
PM7_Total_Energy_ev	-3747.68307
PM7_Electronic_Energy_ev	-30441.01722
PM7_Dipole_Debye	6.53875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.574
PM7_LUMO_Energy_ev	-0.279
PM7_COSMO_Area_square_ang	343.9
PM7_COSMO_Volue_cubic_ang	394.9
PM7_Electron_Affinity_ev	0.279
PM7_Ionization_Energy_ev	8.574
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-4.4265
PM7_Electronigativity_ev	4.4265
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	2.362134086799277
OPENEYE_Name	8-amino-2-cyclohexyl-5-(1-methylpyrazol-3-yl)-3,4-dihydro-2,7-naphthyridin-1-one
SMILES	c1cn(nc1c2cnc(c3c2CCN(C3=O)C4CCCCC4)N)C
Canonical_SMILES	Cn1ccc(n1)c1cnc(c2c1CCN(C2=O)C1CCCCC1)N
InChI	1/C18H23N5O/c1-22-9-8-15(21-22)14-11-20-17(19)16-13(14)7-10-23(18(16)24)12-5-3-2-4-6-12/h8-9,11-12H,2-7,10H2,1H3,(H2,19,20)/f/h19H2
InChI_3D	1S/C18H23N5O/c1-22-9-8-15(21-22)14-11-20-17(19)16-13(14)7-10-23(18(16)24)12-5-3-2-4-6-12/h8-9,11-12H,2-7,10H2,1H3,(H2,19,20)
AuxInfo	1/1/N:18,11,12,13,14,15,10,1,3,16,2,17,6,4,7,5,8,9,23,19,20,21,22,24/E:(3,4)(5,6)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s4d5;s1s4;s5;s5;s6;;s11;s11;s12;s13;s10;s14s15;;s2d8;d7;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:.8124,-1.5844,0;-.8707,.4993,0;.5044,-2.5374,0;;.8707,1.5082,0;.8664,.4993,0;.0011,-1,0;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;-1.0826,-3.352,0;-.8707,1.5082,0;-.8094,-1.5864,0;-.4972,-2.5413,0;2.6141,1.5007,0;0,3.0178,0;1.7447,3.0118,0;1.2875,-1.4286,0;-1.3033,.2487,0;.7993,-2.9411,0;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;-1.488,-3.0592,0;-.6773,-3.6447,0;-1.3754,-3.7573,0;-.433,3.2678,0;.433,3.2678,0;
Duplicates	CHEMBL5196975
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196975.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196975.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196975.sdf