CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111660_s0_p7 (12724)

Formula C₂₀H₂₀N₃O

MW 318.4

InChIKey SHHNTNYQWYJYKN-JYVPOFFJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 5.0258

PSA 81.14

MR 100.162

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.77924

PM7_Total_Energy_ev -3574.06908

PM7_Electronic_Energy_ev -26226.58249

PM7_Dipole_Debye 28.65322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.457

PM7_LUMO_Energy_ev -4.914

PM7_COSMO_Area_square_ang 360.49

PM7_COSMO_Volue_cubic_ang 390.16

PM7_Electron_Affinity_ev 4.914

PM7_Ionization_Energy_ev 10.457

PM7_Energy_Gap_ev 5.543

PM7_Global_Hardness_ev 2.7715

PM7_Global_Softness_ev 0.3608154429009562

PM7_Chemical_Potential_ev -7.6855

PM7_Electronigativity_ev 7.6855

PM7_Back_Donation_Energy_ev -0.692875

PM7_Electrophilicity_ev 10.656126691322388

OPENEYE_Name [amino-[6-[(4-ethylphenyl)carbamoyl]-2-naphthyl]methylene]ammonium

SMILES c1cc(cc2c1cc(cc2)C(=O)Nc3ccc(cc3)CC)C(=[NH2+])N

Canonical_SMILES CCc1ccc(cc1)NC(=O)c1ccc2c(c1)ccc(c2)C(=[NH2])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)/p+1/fC20H20N3O/h23H,21-22H2/q+1

InChI_3D 1S/C20H20N3O/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,2,21-22H2,1H3,(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:m/rA:44nCCCCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s2s9;s1s10d11;s3d9;s4d10;s5d6;s7d8;s13;s14;;s15s19;d17;s17;s16s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s21;s22;s22;s23;s21;/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;-.4305,-1.7506,0;

Duplicates CHEMBL111660_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111660_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111660_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111660_s0_p7.sdf

Formula	C₂₀H₂₀N₃O
MW	318.4
InChIKey	SHHNTNYQWYJYKN-JYVPOFFJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	5.0258
PSA	81.14
MR	100.162
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.77924
PM7_Total_Energy_ev	-3574.06908
PM7_Electronic_Energy_ev	-26226.58249
PM7_Dipole_Debye	28.65322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.457
PM7_LUMO_Energy_ev	-4.914
PM7_COSMO_Area_square_ang	360.49
PM7_COSMO_Volue_cubic_ang	390.16
PM7_Electron_Affinity_ev	4.914
PM7_Ionization_Energy_ev	10.457
PM7_Energy_Gap_ev	5.543
PM7_Global_Hardness_ev	2.7715
PM7_Global_Softness_ev	0.3608154429009562
PM7_Chemical_Potential_ev	-7.6855
PM7_Electronigativity_ev	7.6855
PM7_Back_Donation_Energy_ev	-0.692875
PM7_Electrophilicity_ev	10.656126691322388
OPENEYE_Name	[amino-[6-[(4-ethylphenyl)carbamoyl]-2-naphthyl]methylene]ammonium
SMILES	c1cc(cc2c1cc(cc2)C(=O)Nc3ccc(cc3)CC)C(=[NH2+])N
Canonical_SMILES	CCc1ccc(cc1)NC(=O)c1ccc2c(c1)ccc(c2)C(=[NH2])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)/p+1/fC20H20N3O/h23H,21-22H2/q+1
InChI_3D	1S/C20H20N3O/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,2,21-22H2,1H3,(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:m/rA:44nCCCCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s2s9;s1s10d11;s3d9;s4d10;s5d6;s7d8;s13;s14;;s15s19;d17;s17;s16s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s21;s22;s22;s23;s21;/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;-.4305,-1.7506,0;
Duplicates	CHEMBL111660_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111660_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111660_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111660_s0_p7.sdf