CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111567_s0_p7 (12613)

Formula C₂₁H₂₂N₄O

MW 346.43

InChIKey RCWPAPFNFNQLML-XSTCXWOWNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 4.6521

PSA 97.75

MR 110.693

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 358.06616

PM7_Total_Energy_ev -3902.23728

PM7_Electronic_Energy_ev -30095.20928

PM7_Dipole_Debye 8.10224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.629

PM7_LUMO_Energy_ev -6.371

PM7_COSMO_Area_square_ang 377.11

PM7_COSMO_Volue_cubic_ang 413.7

PM7_Electron_Affinity_ev 6.371

PM7_Ionization_Energy_ev 13.629

PM7_Energy_Gap_ev 7.258

PM7_Global_Hardness_ev 3.629

PM7_Global_Softness_ev 0.27555800496004407

PM7_Chemical_Potential_ev -10

PM7_Electronigativity_ev 10

PM7_Back_Donation_Energy_ev -0.90725

PM7_Electrophilicity_ev 13.777900248002204

OPENEYE_Name [amino-[6-(1,2,3,4-tetrahydroisoquinolin-2-ium-6-ylcarbamoyl)-2-naphthyl]methylene]ammonium

SMILES c1cc(cc2c1cc(cc2)C(=O)Nc3ccc4c(c3)CC[NH2+]C4)C(=[NH2+])N

Canonical_SMILES O=C(c1ccc2c(c1)ccc(c2)C(=[NH2])N)Nc1ccc2c(c1)CC[NH2+]C2

InChI 1/C21H20N4O/c22-20(23)16-3-1-14-10-17(4-2-13(14)9-16)21(26)25-19-6-5-18-12-24-8-7-15(18)11-19/h1-6,9-11,24H,7-8,12H2,(H3,22,23)(H,25,26)/p+2/fC21H22N4O/h24-25H,22-23H2/q+2

InChI_3D 1S/C21H21N4O/c22-20(23)16-3-1-14-10-17(4-2-13(14)9-16)21(26)25-19-6-5-18-12-24-8-7-15(18)11-19/h1-6,9-11,24H,7-8,12,22-23H2,(H,25,26)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,19,21,7,8,9,20,10,11,15,12,13,14,16,17,18,22,24,23,25,26/E:(22,23)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCN+N+NNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;s2s7;s1s8d10;s3d7;s4d8;s5;s9d14;s6d9;s12;s13;s15;s14;s19;d17;s20s21;s17;s16s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s22;s23;/rC:-4.3353,-1.5001,0;-2.597,-3.5104,0;-5.2026,-2.0089,0;-1.7266,-3.0082,0;.8707,1.5185,0;0,1.0089,0;-4.3329,-3.5114,0;-2.602,-1.4991,0;.8707,-.4993,0;-3.4643,-3.0125,0;-3.4668,-2.0068,0;-5.2014,-3.0146,0;-1.7291,-2.0025,0;1.7414,1.0089,0;1.7371,0,0;;-6.0661,-3.5169,0;-.8638,-1.5013,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-6.9335,-3.0191,0;3.4848,1.0014,0;-6.0635,-4.5169,0;-.8653,-.5013,0;.0029,-2,0;-4.3359,-1.0001,0;-2.5965,-4.0104,0;-5.6366,-1.7607,0;-1.2933,-3.2578,0;.8707,2.0185,0;-.4338,1.2576,0;-4.3325,-4.0114,0;-2.604,-.9991,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-7.3658,-3.2703,0;3.6585,1.4703,0;-5.6298,-4.7657,0;-6.4959,-4.768,0;-1.2987,-.2519,0;-6.9348,-2.5191,0;3.9768,.9121,0;

Duplicates CHEMBL111567_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111567_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111567_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111567_s0_p7.sdf

Formula	C₂₁H₂₂N₄O
MW	346.43
InChIKey	RCWPAPFNFNQLML-XSTCXWOWNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	4.6521
PSA	97.75
MR	110.693
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	358.06616
PM7_Total_Energy_ev	-3902.23728
PM7_Electronic_Energy_ev	-30095.20928
PM7_Dipole_Debye	8.10224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.629
PM7_LUMO_Energy_ev	-6.371
PM7_COSMO_Area_square_ang	377.11
PM7_COSMO_Volue_cubic_ang	413.7
PM7_Electron_Affinity_ev	6.371
PM7_Ionization_Energy_ev	13.629
PM7_Energy_Gap_ev	7.258
PM7_Global_Hardness_ev	3.629
PM7_Global_Softness_ev	0.27555800496004407
PM7_Chemical_Potential_ev	-10
PM7_Electronigativity_ev	10
PM7_Back_Donation_Energy_ev	-0.90725
PM7_Electrophilicity_ev	13.777900248002204
OPENEYE_Name	[amino-[6-(1,2,3,4-tetrahydroisoquinolin-2-ium-6-ylcarbamoyl)-2-naphthyl]methylene]ammonium
SMILES	c1cc(cc2c1cc(cc2)C(=O)Nc3ccc4c(c3)CC[NH2+]C4)C(=[NH2+])N
Canonical_SMILES	O=C(c1ccc2c(c1)ccc(c2)C(=[NH2])N)Nc1ccc2c(c1)CC[NH2+]C2
InChI	1/C21H20N4O/c22-20(23)16-3-1-14-10-17(4-2-13(14)9-16)21(26)25-19-6-5-18-12-24-8-7-15(18)11-19/h1-6,9-11,24H,7-8,12H2,(H3,22,23)(H,25,26)/p+2/fC21H22N4O/h24-25H,22-23H2/q+2
InChI_3D	1S/C21H21N4O/c22-20(23)16-3-1-14-10-17(4-2-13(14)9-16)21(26)25-19-6-5-18-12-24-8-7-15(18)11-19/h1-6,9-11,24H,7-8,12,22-23H2,(H,25,26)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,19,21,7,8,9,20,10,11,15,12,13,14,16,17,18,22,24,23,25,26/E:(22,23)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCN+N+NNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;s2s7;s1s8d10;s3d7;s4d8;s5;s9d14;s6d9;s12;s13;s15;s14;s19;d17;s20s21;s17;s16s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s22;s23;/rC:-4.3353,-1.5001,0;-2.597,-3.5104,0;-5.2026,-2.0089,0;-1.7266,-3.0082,0;.8707,1.5185,0;0,1.0089,0;-4.3329,-3.5114,0;-2.602,-1.4991,0;.8707,-.4993,0;-3.4643,-3.0125,0;-3.4668,-2.0068,0;-5.2014,-3.0146,0;-1.7291,-2.0025,0;1.7414,1.0089,0;1.7371,0,0;;-6.0661,-3.5169,0;-.8638,-1.5013,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-6.9335,-3.0191,0;3.4848,1.0014,0;-6.0635,-4.5169,0;-.8653,-.5013,0;.0029,-2,0;-4.3359,-1.0001,0;-2.5965,-4.0104,0;-5.6366,-1.7607,0;-1.2933,-3.2578,0;.8707,2.0185,0;-.4338,1.2576,0;-4.3325,-4.0114,0;-2.604,-.9991,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-7.3658,-3.2703,0;3.6585,1.4703,0;-5.6298,-4.7657,0;-6.4959,-4.768,0;-1.2987,-.2519,0;-6.9348,-2.5191,0;3.9768,.9121,0;
Duplicates	CHEMBL111567_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111567_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111567_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111567_s0_p7.sdf