CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108098_s0_p7 (8659)

Formula C₂₀H₂₀N₃O₂

MW 334.4

InChIKey ZPQKXHKLXHAHHR-XEHNYXLGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 4.8621

PSA 90.37

MR 101.688

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.96365

PM7_Total_Energy_ev -3868.9851

PM7_Electronic_Energy_ev -28562.04981

PM7_Dipole_Debye 30.9863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.4

PM7_LUMO_Energy_ev -4.953

PM7_COSMO_Area_square_ang 370.18

PM7_COSMO_Volue_cubic_ang 403.11

PM7_Electron_Affinity_ev 4.953

PM7_Ionization_Energy_ev 10.4

PM7_Energy_Gap_ev 5.447

PM7_Global_Hardness_ev 2.7235

PM7_Global_Softness_ev 0.3671745915182669

PM7_Chemical_Potential_ev -7.6765

PM7_Electronigativity_ev 7.6765

PM7_Back_Donation_Energy_ev -0.680875

PM7_Electrophilicity_ev 10.818551909307876

OPENEYE_Name [amino-[6-[(3-ethoxyphenyl)carbamoyl]-2-naphthyl]methylene]ammonium

SMILES c1cc(cc(c1)OCC)NC(=O)c2ccc3cc(ccc3c2)C(=[NH2+])N

Canonical_SMILES CCOc1cccc(c1)NC(=O)c1ccc2c(c1)ccc(c2)C(=[NH2])N

InChI 1/C20H19N3O2/c1-2-25-18-5-3-4-17(12-18)23-20(24)16-9-7-13-10-15(19(21)22)8-6-14(13)11-16/h3-12H,2H2,1H3,(H3,21,22)(H,23,24)/p+1/fC20H20N3O2/h23H,21-22H2/q+1

InChI_3D 1S/C20H20N3O2/c1-2-25-18-5-3-4-17(12-18)23-20(24)16-9-7-13-10-15(19(21)22)8-6-14(13)11-16/h3-12H,2,21-22H2,1H3,(H,23,24)

AuxInfo 1/1/N:19,20,1,6,7,2,3,4,5,8,9,10,11,12,13,14,15,16,17,18,21,22,23,24,25/E:(21,22)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;;;;s3s8;s2s9d11;s4d8;s5d9;s6d10;d7s10;s13;s14;;s19;d17;s17;s15s18;d18;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s21;s22;s22;s23;s21;/rC:6.94,3.0063,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;6.0719,2.5098,0;6.9412,4.0115,0;.8679,-.4978,0;2.6012,1.5124,0;5.2062,4.0136,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;5.205,3.0084,0;6.0743,4.5202,0;-.8653,-.5012,0;4.3394,1.5081,0;7.8087,6.5182,0;6.9421,6.0192,0;-.8639,-1.5012,0;-1.732,-.0025,0;4.3391,2.5081,0;5.2056,1.0084,0;6.0755,5.5202,0;7.3724,2.7552,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;6.0713,2.0098,0;7.3752,4.2597,0;.8677,-.9978,0;2.5999,2.0124,0;4.7727,4.2628,0;8.0582,6.0849,0;7.5592,6.9515,0;8.242,6.7677,0;6.6926,6.4525,0;7.1916,5.5859,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;3.906,2.758,0;-.4305,-1.7506,0;

Duplicates CHEMBL108098_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108098_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108098_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108098_s0_p7.sdf

Formula	C₂₀H₂₀N₃O₂
MW	334.4
InChIKey	ZPQKXHKLXHAHHR-XEHNYXLGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	4.8621
PSA	90.37
MR	101.688
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.96365
PM7_Total_Energy_ev	-3868.9851
PM7_Electronic_Energy_ev	-28562.04981
PM7_Dipole_Debye	30.9863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.4
PM7_LUMO_Energy_ev	-4.953
PM7_COSMO_Area_square_ang	370.18
PM7_COSMO_Volue_cubic_ang	403.11
PM7_Electron_Affinity_ev	4.953
PM7_Ionization_Energy_ev	10.4
PM7_Energy_Gap_ev	5.447
PM7_Global_Hardness_ev	2.7235
PM7_Global_Softness_ev	0.3671745915182669
PM7_Chemical_Potential_ev	-7.6765
PM7_Electronigativity_ev	7.6765
PM7_Back_Donation_Energy_ev	-0.680875
PM7_Electrophilicity_ev	10.818551909307876
OPENEYE_Name	[amino-[6-[(3-ethoxyphenyl)carbamoyl]-2-naphthyl]methylene]ammonium
SMILES	c1cc(cc(c1)OCC)NC(=O)c2ccc3cc(ccc3c2)C(=[NH2+])N
Canonical_SMILES	CCOc1cccc(c1)NC(=O)c1ccc2c(c1)ccc(c2)C(=[NH2])N
InChI	1/C20H19N3O2/c1-2-25-18-5-3-4-17(12-18)23-20(24)16-9-7-13-10-15(19(21)22)8-6-14(13)11-16/h3-12H,2H2,1H3,(H3,21,22)(H,23,24)/p+1/fC20H20N3O2/h23H,21-22H2/q+1
InChI_3D	1S/C20H20N3O2/c1-2-25-18-5-3-4-17(12-18)23-20(24)16-9-7-13-10-15(19(21)22)8-6-14(13)11-16/h3-12H,2,21-22H2,1H3,(H,23,24)
AuxInfo	1/1/N:19,20,1,6,7,2,3,4,5,8,9,10,11,12,13,14,15,16,17,18,21,22,23,24,25/E:(21,22)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;;;;s3s8;s2s9d11;s4d8;s5d9;s6d10;d7s10;s13;s14;;s19;d17;s17;s15s18;d18;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s21;s22;s22;s23;s21;/rC:6.94,3.0063,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;6.0719,2.5098,0;6.9412,4.0115,0;.8679,-.4978,0;2.6012,1.5124,0;5.2062,4.0136,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;5.205,3.0084,0;6.0743,4.5202,0;-.8653,-.5012,0;4.3394,1.5081,0;7.8087,6.5182,0;6.9421,6.0192,0;-.8639,-1.5012,0;-1.732,-.0025,0;4.3391,2.5081,0;5.2056,1.0084,0;6.0755,5.5202,0;7.3724,2.7552,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;6.0713,2.0098,0;7.3752,4.2597,0;.8677,-.9978,0;2.5999,2.0124,0;4.7727,4.2628,0;8.0582,6.0849,0;7.5592,6.9515,0;8.242,6.7677,0;6.6926,6.4525,0;7.1916,5.5859,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;3.906,2.758,0;-.4305,-1.7506,0;
Duplicates	CHEMBL108098_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108098_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108098_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108098_s0_p7.sdf