CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106294 (6615)

Formula C₂₁H₂₁N₃O₃

MW 363.42

InChIKey YTSVKUYTECYXMS-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 3.7748

PSA 74.16

MR 107.838

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.65672

PM7_Total_Energy_ev -4304.92291

PM7_Electronic_Energy_ev -32660.75371

PM7_Dipole_Debye 3.067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.157

PM7_LUMO_Energy_ev -0.925

PM7_COSMO_Area_square_ang 395.99

PM7_COSMO_Volue_cubic_ang 434.74

PM7_Electron_Affinity_ev 0.925

PM7_Ionization_Energy_ev 8.157

PM7_Energy_Gap_ev 7.232

PM7_Global_Hardness_ev 3.616

PM7_Global_Softness_ev 0.27654867256637167

PM7_Chemical_Potential_ev -4.541

PM7_Electronigativity_ev 4.541

PM7_Back_Donation_Energy_ev -0.904

PM7_Electrophilicity_ev 2.851310978982301

OPENEYE_Name ~{N}-[(~{E})-[4-(dimethylamino)-1-naphthyl]methyleneamino]-4-hydroxy-3-methoxy-benzamide

SMILES c1ccc2c(c1)c(ccc2N(C)C)C=NNC(=O)c3ccc(c(c3)OC)O

Canonical_SMILES COc1cc(ccc1O)C(=O)N/N=C/c1ccc(c2c1cccc2)N(C)C

InChI 1/C21H21N3O3/c1-24(2)18-10-8-15(16-6-4-5-7-17(16)18)13-22-23-21(26)14-9-11-19(25)20(12-14)27-3/h4-13,25H,1-3H3,(H,23,26)/f/h23H

InChI_3D 1S/C21H21N3O3/c1-24(2)18-10-8-15(16-6-4-5-7-17(16)18)13-22-23-21(26)14-9-11-19(25)20(12-14)27-3/h4-13,25H,1-3H3,(H,23,26)/b22-13+

AuxInfo 1/1/N:19,20,21,1,2,3,4,5,6,7,8,9,17,12,13,10,11,14,15,16,18,22,23,24,26,25,27/E:(1,2)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;d6;;d3;d4s10;s6d9;d5s10;d7s11;s8;s9d15;s13;s12;;;;w17;s18s22;s14s19s20;d18;s15;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s26;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;5.2006,-5.0005,0;3.4735,1.0079,0;5.2049,-6.0005,0;3.4655,-5.0029,0;1.7371,0,0;1.7358,1.0057,0;4.3354,-4.4991,0;2.6038,-.4989,0;2.6012,1.5124,0;4.335,-6.5043,0;3.4609,-6.008,0;2.6037,-1.4989,0;4.3355,-3.4991,0;1.7292,3.7601,0;3.4612,3.7647,0;2.5969,-7.5092,0;3.4696,-1.999,0;3.4695,-2.999,0;2.5965,3.2624,0;5.2016,-2.9992,0;4.3393,-7.5043,0;2.5956,-6.5092,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;5.6333,-4.7499,0;3.9064,1.258,0;5.6386,-6.2493,0;3.0329,-4.7522,0;2.1706,-1.7488,0;1.4803,3.3264,0;1.978,4.1938,0;1.2955,4.0089,0;3.7124,3.3324,0;3.8936,4.0159,0;3.2101,4.197,0;3.0969,-7.5085,0;2.0969,-7.5098,0;2.5976,-8.0092,0;3.0365,-3.249,0;4.7734,-7.7524,0;

Duplicates CHEMBL106294

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106294.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106294.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106294.sdf

Formula	C₂₁H₂₁N₃O₃
MW	363.42
InChIKey	YTSVKUYTECYXMS-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	3.7748
PSA	74.16
MR	107.838
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.65672
PM7_Total_Energy_ev	-4304.92291
PM7_Electronic_Energy_ev	-32660.75371
PM7_Dipole_Debye	3.067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.157
PM7_LUMO_Energy_ev	-0.925
PM7_COSMO_Area_square_ang	395.99
PM7_COSMO_Volue_cubic_ang	434.74
PM7_Electron_Affinity_ev	0.925
PM7_Ionization_Energy_ev	8.157
PM7_Energy_Gap_ev	7.232
PM7_Global_Hardness_ev	3.616
PM7_Global_Softness_ev	0.27654867256637167
PM7_Chemical_Potential_ev	-4.541
PM7_Electronigativity_ev	4.541
PM7_Back_Donation_Energy_ev	-0.904
PM7_Electrophilicity_ev	2.851310978982301
OPENEYE_Name	~{N}-[(~{E})-[4-(dimethylamino)-1-naphthyl]methyleneamino]-4-hydroxy-3-methoxy-benzamide
SMILES	c1ccc2c(c1)c(ccc2N(C)C)C=NNC(=O)c3ccc(c(c3)OC)O
Canonical_SMILES	COc1cc(ccc1O)C(=O)N/N=C/c1ccc(c2c1cccc2)N(C)C
InChI	1/C21H21N3O3/c1-24(2)18-10-8-15(16-6-4-5-7-17(16)18)13-22-23-21(26)14-9-11-19(25)20(12-14)27-3/h4-13,25H,1-3H3,(H,23,26)/f/h23H
InChI_3D	1S/C21H21N3O3/c1-24(2)18-10-8-15(16-6-4-5-7-17(16)18)13-22-23-21(26)14-9-11-19(25)20(12-14)27-3/h4-13,25H,1-3H3,(H,23,26)/b22-13+
AuxInfo	1/1/N:19,20,21,1,2,3,4,5,6,7,8,9,17,12,13,10,11,14,15,16,18,22,23,24,26,25,27/E:(1,2)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;d6;;d3;d4s10;s6d9;d5s10;d7s11;s8;s9d15;s13;s12;;;;w17;s18s22;s14s19s20;d18;s15;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s26;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;5.2006,-5.0005,0;3.4735,1.0079,0;5.2049,-6.0005,0;3.4655,-5.0029,0;1.7371,0,0;1.7358,1.0057,0;4.3354,-4.4991,0;2.6038,-.4989,0;2.6012,1.5124,0;4.335,-6.5043,0;3.4609,-6.008,0;2.6037,-1.4989,0;4.3355,-3.4991,0;1.7292,3.7601,0;3.4612,3.7647,0;2.5969,-7.5092,0;3.4696,-1.999,0;3.4695,-2.999,0;2.5965,3.2624,0;5.2016,-2.9992,0;4.3393,-7.5043,0;2.5956,-6.5092,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;5.6333,-4.7499,0;3.9064,1.258,0;5.6386,-6.2493,0;3.0329,-4.7522,0;2.1706,-1.7488,0;1.4803,3.3264,0;1.978,4.1938,0;1.2955,4.0089,0;3.7124,3.3324,0;3.8936,4.0159,0;3.2101,4.197,0;3.0969,-7.5085,0;2.0969,-7.5098,0;2.5976,-8.0092,0;3.0365,-3.249,0;4.7734,-7.7524,0;
Duplicates	CHEMBL106294
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106294.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106294.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106294.sdf