CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111660_s0_p0 (12723)

Formula C₂₀H₁₉N₃O

MW 317.39

InChIKey SHHNTNYQWYJYKN-FPTGWPNKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 4.8116

PSA 78.97

MR 99.1993

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.86584

PM7_Total_Energy_ev -3566.51033

PM7_Electronic_Energy_ev -25911.88837

PM7_Dipole_Debye 1.56895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -1.424

PM7_COSMO_Area_square_ang 358.73

PM7_COSMO_Volue_cubic_ang 388.62

PM7_Electron_Affinity_ev 1.424

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 7.379

PM7_Global_Hardness_ev 3.6895

PM7_Global_Softness_ev 0.2710394362379726

PM7_Chemical_Potential_ev -5.1135

PM7_Electronigativity_ev 5.1135

PM7_Back_Donation_Energy_ev -0.922375

PM7_Electrophilicity_ev 3.5435536319284457

OPENEYE_Name 6-carbamimidoyl-~{N}-(4-ethylphenyl)naphthalene-2-carboxamide

SMILES c1cc(cc2c1cc(cc2)C(=O)Nc3ccc(cc3)CC)C(=N)N

Canonical_SMILES CCc1ccc(cc1)NC(=O)c1ccc2c(c1)ccc(c2)C(=N)N

InChI 1/C20H19N3O/c1-2-13-3-9-18(10-4-13)23-20(24)17-8-6-14-11-16(19(21)22)7-5-15(14)12-17/h3-12H,2H2,1H3,(H3,21,22)(H,23,24)/f/h21,23H,22H2

InChI_3D 1S/C20H19N3O/c1-2-13-3-9-18(10-4-13)23-20(24)17-8-6-14-11-16(19(21)22)7-5-15(14)12-17/h3-12H,2H2,1H3,(H3,21,22)(H,23,24)

AuxInfo 1/1/N:19,20,5,6,1,2,3,4,7,8,9,10,15,11,12,13,14,16,17,18,21,22,23,24/E:(3,4)(9,10)(21,22)/F:m/E:(3,4)(9,10)/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s2s9;s1s10d11;s3d9;s4d10;s5d6;s7d8;s13;s14;;s15s19;w17;s17;s16s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s21;s22;s22;s23;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;6.9475,3.0166,0;7.8154,1.5142,0;6.0771,2.5137,0;6.945,1.0114,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;7.8122,2.5143,0;6.0714,1.5086,0;-.8653,-.5012,0;4.3394,1.5081,0;9.544,3.5147,0;8.6781,3.0145,0;-.8639,-1.5012,0;-1.732,-.0025,0;5.2056,1.0084,0;4.3391,2.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;6.9481,3.5166,0;8.2488,1.265,0;5.6448,2.7649,0;6.9466,.5114,0;.8677,-.9978,0;2.5999,2.0124,0;9.7941,3.0818,0;9.2939,3.9477,0;9.977,3.7649,0;8.9282,2.5816,0;8.428,3.4474,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;5.2057,.5084,0;

Duplicates CHEMBL111660_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111660_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111660_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111660_s0_p0.sdf

Formula	C₂₀H₁₉N₃O
MW	317.39
InChIKey	SHHNTNYQWYJYKN-FPTGWPNKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	4.8116
PSA	78.97
MR	99.1993
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.86584
PM7_Total_Energy_ev	-3566.51033
PM7_Electronic_Energy_ev	-25911.88837
PM7_Dipole_Debye	1.56895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-1.424
PM7_COSMO_Area_square_ang	358.73
PM7_COSMO_Volue_cubic_ang	388.62
PM7_Electron_Affinity_ev	1.424
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	7.379
PM7_Global_Hardness_ev	3.6895
PM7_Global_Softness_ev	0.2710394362379726
PM7_Chemical_Potential_ev	-5.1135
PM7_Electronigativity_ev	5.1135
PM7_Back_Donation_Energy_ev	-0.922375
PM7_Electrophilicity_ev	3.5435536319284457
OPENEYE_Name	6-carbamimidoyl-~{N}-(4-ethylphenyl)naphthalene-2-carboxamide
SMILES	c1cc(cc2c1cc(cc2)C(=O)Nc3ccc(cc3)CC)C(=N)N
Canonical_SMILES	CCc1ccc(cc1)NC(=O)c1ccc2c(c1)ccc(c2)C(=N)N
InChI	1/C20H19N3O/c1-2-13-3-9-18(10-4-13)23-20(24)17-8-6-14-11-16(19(21)22)7-5-15(14)12-17/h3-12H,2H2,1H3,(H3,21,22)(H,23,24)/f/h21,23H,22H2
InChI_3D	1S/C20H19N3O/c1-2-13-3-9-18(10-4-13)23-20(24)17-8-6-14-11-16(19(21)22)7-5-15(14)12-17/h3-12H,2H2,1H3,(H3,21,22)(H,23,24)
AuxInfo	1/1/N:19,20,5,6,1,2,3,4,7,8,9,10,15,11,12,13,14,16,17,18,21,22,23,24/E:(3,4)(9,10)(21,22)/F:m/E:(3,4)(9,10)/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s2s9;s1s10d11;s3d9;s4d10;s5d6;s7d8;s13;s14;;s15s19;w17;s17;s16s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s21;s22;s22;s23;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;6.9475,3.0166,0;7.8154,1.5142,0;6.0771,2.5137,0;6.945,1.0114,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;7.8122,2.5143,0;6.0714,1.5086,0;-.8653,-.5012,0;4.3394,1.5081,0;9.544,3.5147,0;8.6781,3.0145,0;-.8639,-1.5012,0;-1.732,-.0025,0;5.2056,1.0084,0;4.3391,2.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;6.9481,3.5166,0;8.2488,1.265,0;5.6448,2.7649,0;6.9466,.5114,0;.8677,-.9978,0;2.5999,2.0124,0;9.7941,3.0818,0;9.2939,3.9477,0;9.977,3.7649,0;8.9282,2.5816,0;8.428,3.4474,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;5.2057,.5084,0;
Duplicates	CHEMBL111660_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111660_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111660_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111660_s0_p0.sdf