CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197416 (2540282)

Formula C₁₉H₂₄N₄O

MW 324.42

InChIKey KIUMBIWMXBUHDW-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 3.5194

PSA 64.15

MR 99.9149

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.30842

PM7_Total_Energy_ev -3698.45908

PM7_Electronic_Energy_ev -30251.16974

PM7_Dipole_Debye 6.66113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.422

PM7_LUMO_Energy_ev -0.197

PM7_COSMO_Area_square_ang 347.45

PM7_COSMO_Volue_cubic_ang 399.96

PM7_Electron_Affinity_ev 0.197

PM7_Ionization_Energy_ev 8.422

PM7_Energy_Gap_ev 8.225

PM7_Global_Hardness_ev 4.1125

PM7_Global_Softness_ev 0.24316109422492402

PM7_Chemical_Potential_ev -4.3095

PM7_Electronigativity_ev 4.3095

PM7_Back_Donation_Energy_ev -1.028125

PM7_Electrophilicity_ev 2.2579684194528875

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

SMILES c1cn(cc1c2cnc(c3c2CCN(C3=O)C4CCCCC4)N)C

Canonical_SMILES Cn1ccc(c1)c1cnc(c2c1CCN(C2=O)C1CCCCC1)N

InChI 1/C19H24N4O/c1-22-9-7-13(12-22)16-11-21-18(20)17-15(16)8-10-23(19(17)24)14-5-3-2-4-6-14/h7,9,11-12,14H,2-6,8,10H2,1H3,(H2,20,21)/f/h20H2

InChI_3D 1S/C19H24N4O/c1-22-9-7-13(12-22)16-11-21-18(20)17-15(16)8-10-23(19(17)24)14-5-3-2-4-6-14/h7,9,11-12,14H,2-6,8,10H2,1H3,(H2,20,21)

AuxInfo 1/1/N:19,12,13,14,15,16,1,11,3,17,2,4,5,18,8,6,7,9,10,23,20,21,22,24/E:(3,4)(5,6)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1d4;d2s5;;s6d7;s7;s7;s8;;s12;s12;s13;s14;s11;s15s16;;s2d9;s3s4s19;s10s17s18;s9;d10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s23;s23;/rC:.8126,-1.5868,0;-.8707,.4993,0;.5033,-2.5377,0;-.8093,-1.5886,0;.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;-1.0818,-3.3547,0;-.8707,1.5082,0;-.4971,-2.5434,0;2.6141,1.5007,0;0,3.0178,0;1.7447,3.0118,0;1.288,-1.4319,0;-1.3033,.2487,0;.7983,-2.9414,0;-1.285,-1.4345,0;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;-.6761,-3.647,0;-1.4874,-3.0623,0;-1.3741,-3.7603,0;-.433,3.2678,0;.433,3.2678,0;

Duplicates CHEMBL5197416

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197416.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197416.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197416.sdf

Formula	C₁₉H₂₄N₄O
MW	324.42
InChIKey	KIUMBIWMXBUHDW-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	3.5194
PSA	64.15
MR	99.9149
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.30842
PM7_Total_Energy_ev	-3698.45908
PM7_Electronic_Energy_ev	-30251.16974
PM7_Dipole_Debye	6.66113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.422
PM7_LUMO_Energy_ev	-0.197
PM7_COSMO_Area_square_ang	347.45
PM7_COSMO_Volue_cubic_ang	399.96
PM7_Electron_Affinity_ev	0.197
PM7_Ionization_Energy_ev	8.422
PM7_Energy_Gap_ev	8.225
PM7_Global_Hardness_ev	4.1125
PM7_Global_Softness_ev	0.24316109422492402
PM7_Chemical_Potential_ev	-4.3095
PM7_Electronigativity_ev	4.3095
PM7_Back_Donation_Energy_ev	-1.028125
PM7_Electrophilicity_ev	2.2579684194528875
OPENEYE_Name	8-amino-2-cyclohexyl-5-(1-methylpyrrol-3-yl)-3,4-dihydro-2,7-naphthyridin-1-one
SMILES	c1cn(cc1c2cnc(c3c2CCN(C3=O)C4CCCCC4)N)C
Canonical_SMILES	Cn1ccc(c1)c1cnc(c2c1CCN(C2=O)C1CCCCC1)N
InChI	1/C19H24N4O/c1-22-9-7-13(12-22)16-11-21-18(20)17-15(16)8-10-23(19(17)24)14-5-3-2-4-6-14/h7,9,11-12,14H,2-6,8,10H2,1H3,(H2,20,21)/f/h20H2
InChI_3D	1S/C19H24N4O/c1-22-9-7-13(12-22)16-11-21-18(20)17-15(16)8-10-23(19(17)24)14-5-3-2-4-6-14/h7,9,11-12,14H,2-6,8,10H2,1H3,(H2,20,21)
AuxInfo	1/1/N:19,12,13,14,15,16,1,11,3,17,2,4,5,18,8,6,7,9,10,23,20,21,22,24/E:(3,4)(5,6)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1d4;d2s5;;s6d7;s7;s7;s8;;s12;s12;s13;s14;s11;s15s16;;s2d9;s3s4s19;s10s17s18;s9;d10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s23;s23;/rC:.8126,-1.5868,0;-.8707,.4993,0;.5033,-2.5377,0;-.8093,-1.5886,0;.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;-1.0818,-3.3547,0;-.8707,1.5082,0;-.4971,-2.5434,0;2.6141,1.5007,0;0,3.0178,0;1.7447,3.0118,0;1.288,-1.4319,0;-1.3033,.2487,0;.7983,-2.9414,0;-1.285,-1.4345,0;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;-.6761,-3.647,0;-1.4874,-3.0623,0;-1.3741,-3.7603,0;-.433,3.2678,0;.433,3.2678,0;
Duplicates	CHEMBL5197416
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197416.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197416.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197416.sdf