CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106463_s0_p0_t1 (6815)

Formula C₂₂H₂₂N₃O₂

MW 360.43

InChIKey WVMUOQYEFOWHQJ-XHQJSBHVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 5.2556

PSA 88.2

MR 107.783

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.63465

PM7_Total_Energy_ev -4141.56654

PM7_Electronic_Energy_ev -31200.25565

PM7_Dipole_Debye 12.23291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.568

PM7_LUMO_Energy_ev -4.41

PM7_COSMO_Area_square_ang 407.71

PM7_COSMO_Volue_cubic_ang 440.23

PM7_Electron_Affinity_ev 4.41

PM7_Ionization_Energy_ev 11.568

PM7_Energy_Gap_ev 7.158

PM7_Global_Hardness_ev 3.579

PM7_Global_Softness_ev 0.2794076557697681

PM7_Chemical_Potential_ev -7.989

PM7_Electronigativity_ev 7.989

PM7_Back_Donation_Energy_ev -0.89475

PM7_Electrophilicity_ev 8.916474015088014

OPENEYE_Name (~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(4-benzyloxyphenyl)ammonium

SMILES c1ccc(cc1)COc2ccc(cc2)[NH+]=C(N)NC(=O)c3ccc(cc3)C

Canonical_SMILES Cc1ccc(cc1)C(=O)N/C(=[NH]c1ccc(cc1)OCc1ccccc1)/N

InChI 1/C22H21N3O2/c1-16-7-9-18(10-8-16)21(26)25-22(23)24-19-11-13-20(14-12-19)27-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H3,23,24,25,26)/p+1/fC22H22N3O2/h24-25H,23H2/q+1

InChI_3D 1S/C22H22N3O2/c1-16-7-9-18(10-8-16)21(26)25-22(23)24-19-11-13-20(14-12-19)27-15-17-5-3-2-4-6-17/h2-14,24H,15,23H2,1H3,(H,25,26)/b24-22+

AuxInfo 1/1/N:21,1,2,3,6,7,8,9,4,5,10,11,12,13,22,15,16,14,17,18,19,20,23,25,24,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s11;s4d5;s8d9;d6s7;s10d11;s12d13;s14;;s15;s16;s20;s19s20;s17w20;d19;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s23;s23;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;6.7193,8.8881,0;5.8518,10.3906,0;-.8675,1.5027,0;.8675,1.5027,0;7.5898,9.3907,0;6.7223,10.8932,0;2.61,4.5156,0;1.7425,6.0181,0;1.7395,4.013,0;.872,5.5155,0;5.8547,9.3906,0;7.5957,10.3958,0;0,2.0104,0;2.6071,5.5156,0;.866,4.5104,0;4.9887,8.8906,0;4.1226,7.3906,0;8.4618,10.8958,0;0,3.0104,0;3.2566,7.8906,0;4.9887,7.8906,0;4.1226,6.3906,0;4.1226,9.3906,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;6.7185,8.3881,0;5.4184,10.64,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.0221,9.1394,0;6.7208,11.3932,0;3.0434,4.2662,0;1.7432,6.5181,0;1.7409,3.513,0;.4397,5.7668,0;8.7118,10.4628,0;8.2118,11.3288,0;8.8948,11.1458,0;-.5,3.0104,0;.5,3.0104,0;3.2566,8.3906,0;2.8236,7.6406,0;5.4217,7.6406,0;4.5556,6.1406,0;

Duplicates CHEMBL106463_s0_p0_t1;CHEMBL106463_s0_p7_t0;CHEMBL106463_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106463_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106463_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106463_s0_p0_t1.sdf

Formula	C₂₂H₂₂N₃O₂
MW	360.43
InChIKey	WVMUOQYEFOWHQJ-XHQJSBHVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	5.2556
PSA	88.2
MR	107.783
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.63465
PM7_Total_Energy_ev	-4141.56654
PM7_Electronic_Energy_ev	-31200.25565
PM7_Dipole_Debye	12.23291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.568
PM7_LUMO_Energy_ev	-4.41
PM7_COSMO_Area_square_ang	407.71
PM7_COSMO_Volue_cubic_ang	440.23
PM7_Electron_Affinity_ev	4.41
PM7_Ionization_Energy_ev	11.568
PM7_Energy_Gap_ev	7.158
PM7_Global_Hardness_ev	3.579
PM7_Global_Softness_ev	0.2794076557697681
PM7_Chemical_Potential_ev	-7.989
PM7_Electronigativity_ev	7.989
PM7_Back_Donation_Energy_ev	-0.89475
PM7_Electrophilicity_ev	8.916474015088014
OPENEYE_Name	(~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(4-benzyloxyphenyl)ammonium
SMILES	c1ccc(cc1)COc2ccc(cc2)[NH+]=C(N)NC(=O)c3ccc(cc3)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)N/C(=[NH]c1ccc(cc1)OCc1ccccc1)/N
InChI	1/C22H21N3O2/c1-16-7-9-18(10-8-16)21(26)25-22(23)24-19-11-13-20(14-12-19)27-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H3,23,24,25,26)/p+1/fC22H22N3O2/h24-25H,23H2/q+1
InChI_3D	1S/C22H22N3O2/c1-16-7-9-18(10-8-16)21(26)25-22(23)24-19-11-13-20(14-12-19)27-15-17-5-3-2-4-6-17/h2-14,24H,15,23H2,1H3,(H,25,26)/b24-22+
AuxInfo	1/1/N:21,1,2,3,6,7,8,9,4,5,10,11,12,13,22,15,16,14,17,18,19,20,23,25,24,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s11;s4d5;s8d9;d6s7;s10d11;s12d13;s14;;s15;s16;s20;s19s20;s17w20;d19;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s23;s23;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;6.7193,8.8881,0;5.8518,10.3906,0;-.8675,1.5027,0;.8675,1.5027,0;7.5898,9.3907,0;6.7223,10.8932,0;2.61,4.5156,0;1.7425,6.0181,0;1.7395,4.013,0;.872,5.5155,0;5.8547,9.3906,0;7.5957,10.3958,0;0,2.0104,0;2.6071,5.5156,0;.866,4.5104,0;4.9887,8.8906,0;4.1226,7.3906,0;8.4618,10.8958,0;0,3.0104,0;3.2566,7.8906,0;4.9887,7.8906,0;4.1226,6.3906,0;4.1226,9.3906,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;6.7185,8.3881,0;5.4184,10.64,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.0221,9.1394,0;6.7208,11.3932,0;3.0434,4.2662,0;1.7432,6.5181,0;1.7409,3.513,0;.4397,5.7668,0;8.7118,10.4628,0;8.2118,11.3288,0;8.8948,11.1458,0;-.5,3.0104,0;.5,3.0104,0;3.2566,8.3906,0;2.8236,7.6406,0;5.4217,7.6406,0;4.5556,6.1406,0;
Duplicates	CHEMBL106463_s0_p0_t1;CHEMBL106463_s0_p7_t0;CHEMBL106463_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106463_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106463_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106463_s0_p0_t1.sdf