CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110027_s0_p0 (10814)

Formula C₂₄H₁₉N₃O₂

MW 381.43

InChIKey OYUCVZZYEOAVJY-DIRLUKLVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 6.0415

PSA 88.2

MR 115.942

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.17097

PM7_Total_Energy_ev -4352.09224

PM7_Electronic_Energy_ev -33989.67062

PM7_Dipole_Debye 1.12988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.051

PM7_LUMO_Energy_ev -1.474

PM7_COSMO_Area_square_ang 406.33

PM7_COSMO_Volue_cubic_ang 456.19

PM7_Electron_Affinity_ev 1.474

PM7_Ionization_Energy_ev 9.051

PM7_Energy_Gap_ev 7.577

PM7_Global_Hardness_ev 3.7885

PM7_Global_Softness_ev 0.2639567110993797

PM7_Chemical_Potential_ev -5.2625

PM7_Electronigativity_ev 5.2625

PM7_Back_Donation_Energy_ev -0.947125

PM7_Electrophilicity_ev 3.654996205622278

OPENEYE_Name 6-carbamimidoyl-~{N}-(3-phenoxyphenyl)naphthalene-2-carboxamide

SMILES c1ccc(cc1)Oc2cccc(c2)NC(=O)c3ccc4cc(ccc4c3)C(=N)N

Canonical_SMILES O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1cccc(c1)Oc1ccccc1

InChI 1/C24H19N3O2/c25-23(26)18-11-9-17-14-19(12-10-16(17)13-18)24(28)27-20-5-4-8-22(15-20)29-21-6-2-1-3-7-21/h1-15H,(H3,25,26)(H,27,28)/f/h25,27H,26H2

InChI_3D 1S/C24H19N3O2/c25-23(26)18-11-9-17-14-19(12-10-16(17)13-18)24(28)27-20-5-4-8-22(15-20)29-21-6-2-1-3-7-21/h1-15H,(H3,25,26)(H,27,28)

AuxInfo 1/1/N:1,2,3,4,9,10,11,12,5,6,7,8,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29/E:(2,3)(6,7)(25,26)/F:m/E:(2,3)(6,7)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;d6;d4;s2;d3;s4;;;;s6s13;s5s14d16;s7d13;s8d14;s9d15;d10s11;d12s15;s18;s19;w23;s23;s20s24;d24;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s26;s26;s27;/rC:7.8223,-1.2527,0;6.954,-.7567,0;8.689,-.7537,0;6.0699,4.5124,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;5.2062,4.0084,0;6.9522,.2485,0;8.6872,.2515,0;6.9413,4.0113,0;.8679,-.4978,0;2.6012,1.5124,0;6.0764,2.5073,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;5.205,3.0084,0;7.8189,.7577,0;6.949,3.0062,0;-.8653,-.5012,0;4.3394,1.5081,0;-.8639,-1.5012,0;-1.732,-.0025,0;4.3391,2.5081,0;5.2056,1.0084,0;7.8159,2.5077,0;7.8232,-1.7527,0;6.5218,-1.0081,0;9.1221,-1.0036,0;6.0683,5.0124,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;4.7728,4.2577,0;6.5181,.4965,0;9.1206,.5009,0;7.3732,4.2633,0;.8677,-.9978,0;2.5999,2.0124,0;6.0758,2.0073,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;3.906,2.758,0;

Duplicates CHEMBL110027_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110027_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110027_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110027_s0_p0.sdf

Formula	C₂₄H₁₉N₃O₂
MW	381.43
InChIKey	OYUCVZZYEOAVJY-DIRLUKLVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	6.0415
PSA	88.2
MR	115.942
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.17097
PM7_Total_Energy_ev	-4352.09224
PM7_Electronic_Energy_ev	-33989.67062
PM7_Dipole_Debye	1.12988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.051
PM7_LUMO_Energy_ev	-1.474
PM7_COSMO_Area_square_ang	406.33
PM7_COSMO_Volue_cubic_ang	456.19
PM7_Electron_Affinity_ev	1.474
PM7_Ionization_Energy_ev	9.051
PM7_Energy_Gap_ev	7.577
PM7_Global_Hardness_ev	3.7885
PM7_Global_Softness_ev	0.2639567110993797
PM7_Chemical_Potential_ev	-5.2625
PM7_Electronigativity_ev	5.2625
PM7_Back_Donation_Energy_ev	-0.947125
PM7_Electrophilicity_ev	3.654996205622278
OPENEYE_Name	6-carbamimidoyl-~{N}-(3-phenoxyphenyl)naphthalene-2-carboxamide
SMILES	c1ccc(cc1)Oc2cccc(c2)NC(=O)c3ccc4cc(ccc4c3)C(=N)N
Canonical_SMILES	O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1cccc(c1)Oc1ccccc1
InChI	1/C24H19N3O2/c25-23(26)18-11-9-17-14-19(12-10-16(17)13-18)24(28)27-20-5-4-8-22(15-20)29-21-6-2-1-3-7-21/h1-15H,(H3,25,26)(H,27,28)/f/h25,27H,26H2
InChI_3D	1S/C24H19N3O2/c25-23(26)18-11-9-17-14-19(12-10-16(17)13-18)24(28)27-20-5-4-8-22(15-20)29-21-6-2-1-3-7-21/h1-15H,(H3,25,26)(H,27,28)
AuxInfo	1/1/N:1,2,3,4,9,10,11,12,5,6,7,8,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29/E:(2,3)(6,7)(25,26)/F:m/E:(2,3)(6,7)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;d6;d4;s2;d3;s4;;;;s6s13;s5s14d16;s7d13;s8d14;s9d15;d10s11;d12s15;s18;s19;w23;s23;s20s24;d24;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s26;s26;s27;/rC:7.8223,-1.2527,0;6.954,-.7567,0;8.689,-.7537,0;6.0699,4.5124,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;5.2062,4.0084,0;6.9522,.2485,0;8.6872,.2515,0;6.9413,4.0113,0;.8679,-.4978,0;2.6012,1.5124,0;6.0764,2.5073,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;5.205,3.0084,0;7.8189,.7577,0;6.949,3.0062,0;-.8653,-.5012,0;4.3394,1.5081,0;-.8639,-1.5012,0;-1.732,-.0025,0;4.3391,2.5081,0;5.2056,1.0084,0;7.8159,2.5077,0;7.8232,-1.7527,0;6.5218,-1.0081,0;9.1221,-1.0036,0;6.0683,5.0124,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;4.7728,4.2577,0;6.5181,.4965,0;9.1206,.5009,0;7.3732,4.2633,0;.8677,-.9978,0;2.5999,2.0124,0;6.0758,2.0073,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;3.906,2.758,0;
Duplicates	CHEMBL110027_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110027_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110027_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110027_s0_p0.sdf