CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189032 (2531062)

Formula C₂₁H₂₅N₃O

MW 335.45

InChIKey BUAQDQOVNQEOAY-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 4.4893

PSA 59.22

MR 105.629

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.89354

PM7_Total_Energy_ev -3772.0104

PM7_Electronic_Energy_ev -31492.90012

PM7_Dipole_Debye 4.89699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.766

PM7_LUMO_Energy_ev -0.393

PM7_COSMO_Area_square_ang 361.25

PM7_COSMO_Volue_cubic_ang 418.37

PM7_Electron_Affinity_ev 0.393

PM7_Ionization_Energy_ev 8.766

PM7_Energy_Gap_ev 8.373

PM7_Global_Hardness_ev 4.1865

PM7_Global_Softness_ev 0.23886301206258212

PM7_Chemical_Potential_ev -4.5795

PM7_Electronigativity_ev 4.5795

PM7_Back_Donation_Energy_ev -1.046625

PM7_Electrophilicity_ev 2.504696076675027

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

SMILES c1cc(ccc1c2cnc(c3c2CCN(C3=O)C4CCCCC4)N)C

Canonical_SMILES Cc1ccc(cc1)c1cnc(c2c1CCN(C2=O)C1CCCCC1)N

InChI 1/C21H25N3O/c1-14-7-9-15(10-8-14)18-13-23-20(22)19-17(18)11-12-24(21(19)25)16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3,(H2,22,23)/f/h22H2

InChI_3D 1S/C21H25N3O/c1-14-7-9-15(10-8-14)18-13-23-20(22)19-17(18)11-12-24(21(19)25)16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3,(H2,22,23)

AuxInfo 1/1/N:21,14,15,16,17,18,3,4,1,2,13,19,5,10,6,20,9,7,8,11,12,24,22,23,25/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5s6;;s7d8;s3d4;s8;s8;s9;;s14;s14;s15;s16;s13;s17s18;s10;s5d11;s12s19s20;s11;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s24;s24;/rC:.8699,-2.2466,0;-.8651,-2.2484,0;.871,-3.2518,0;-.864,-3.2536,0;-.8707,.4993,0;.0019,-1.75,0;;.8707,1.5082,0;.8664,.4993,0;.004,-3.7604,0;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;.0051,-4.7604,0;-.8707,1.5082,0;2.6141,1.5007,0;0,3.0178,0;1.7447,3.0118,0;1.3023,-1.9955,0;-1.298,-1.9983,0;1.305,-3.5,0;-1.2975,-3.5028,0;-1.3033,.2487,0;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;.5051,-4.7599,0;-.4949,-4.7609,0;.0056,-5.2604,0;-.433,3.2678,0;.433,3.2678,0;

Duplicates CHEMBL5189032

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189032.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189032.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189032.sdf

Formula	C₂₁H₂₅N₃O
MW	335.45
InChIKey	BUAQDQOVNQEOAY-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	4.4893
PSA	59.22
MR	105.629
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.89354
PM7_Total_Energy_ev	-3772.0104
PM7_Electronic_Energy_ev	-31492.90012
PM7_Dipole_Debye	4.89699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.766
PM7_LUMO_Energy_ev	-0.393
PM7_COSMO_Area_square_ang	361.25
PM7_COSMO_Volue_cubic_ang	418.37
PM7_Electron_Affinity_ev	0.393
PM7_Ionization_Energy_ev	8.766
PM7_Energy_Gap_ev	8.373
PM7_Global_Hardness_ev	4.1865
PM7_Global_Softness_ev	0.23886301206258212
PM7_Chemical_Potential_ev	-4.5795
PM7_Electronigativity_ev	4.5795
PM7_Back_Donation_Energy_ev	-1.046625
PM7_Electrophilicity_ev	2.504696076675027
OPENEYE_Name	8-amino-2-cyclohexyl-5-(p-tolyl)-3,4-dihydro-2,7-naphthyridin-1-one
SMILES	c1cc(ccc1c2cnc(c3c2CCN(C3=O)C4CCCCC4)N)C
Canonical_SMILES	Cc1ccc(cc1)c1cnc(c2c1CCN(C2=O)C1CCCCC1)N
InChI	1/C21H25N3O/c1-14-7-9-15(10-8-14)18-13-23-20(22)19-17(18)11-12-24(21(19)25)16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3,(H2,22,23)/f/h22H2
InChI_3D	1S/C21H25N3O/c1-14-7-9-15(10-8-14)18-13-23-20(22)19-17(18)11-12-24(21(19)25)16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3,(H2,22,23)
AuxInfo	1/1/N:21,14,15,16,17,18,3,4,1,2,13,19,5,10,6,20,9,7,8,11,12,24,22,23,25/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5s6;;s7d8;s3d4;s8;s8;s9;;s14;s14;s15;s16;s13;s17s18;s10;s5d11;s12s19s20;s11;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s24;s24;/rC:.8699,-2.2466,0;-.8651,-2.2484,0;.871,-3.2518,0;-.864,-3.2536,0;-.8707,.4993,0;.0019,-1.75,0;;.8707,1.5082,0;.8664,.4993,0;.004,-3.7604,0;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;.0051,-4.7604,0;-.8707,1.5082,0;2.6141,1.5007,0;0,3.0178,0;1.7447,3.0118,0;1.3023,-1.9955,0;-1.298,-1.9983,0;1.305,-3.5,0;-1.2975,-3.5028,0;-1.3033,.2487,0;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;.5051,-4.7599,0;-.4949,-4.7609,0;.0056,-5.2604,0;-.433,3.2678,0;.433,3.2678,0;
Duplicates	CHEMBL5189032
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189032.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189032.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189032.sdf