CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199448_p7 (2542412)

Formula C₂₀H₂₅N₄O

MW 337.44

InChIKey YCQRCZSPYOXCGQ-OJBWKLAQNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.8474

PSA 87.52

MR 104.949

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.68667

PM7_Total_Energy_ev -3827.83735

PM7_Electronic_Energy_ev -28870.91884

PM7_Dipole_Debye 7.79141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.811

PM7_LUMO_Energy_ev -3.581

PM7_COSMO_Area_square_ang 395

PM7_COSMO_Volue_cubic_ang 424

PM7_Electron_Affinity_ev 3.581

PM7_Ionization_Energy_ev 10.811

PM7_Energy_Gap_ev 7.23

PM7_Global_Hardness_ev 3.615

PM7_Global_Softness_ev 0.2766251728907331

PM7_Chemical_Potential_ev -7.196

PM7_Electronigativity_ev 7.196

PM7_Back_Donation_Energy_ev -0.90375

PM7_Electrophilicity_ev 7.1621598893499305

OPENEYE_Name [3-(2-amino-4-methyl-anilino)-3-oxo-propyl]-[2-(1~{H}-indol-3-yl)ethyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC[NH2+]CCC(=O)Nc3ccc(cc3N)C

Canonical_SMILES O=C(Nc1ccc(cc1N)C)CC[NH2+]CCc1c[nH]c2c1cccc2

InChI 1/C20H24N4O/c1-14-6-7-19(17(21)12-14)24-20(25)9-11-22-10-8-15-13-23-18-5-3-2-4-16(15)18/h2-7,12-13,22-23H,8-11,21H2,1H3,(H,24,25)/p+1/fC20H25N4O/h22,24H/q+1

InChI_3D 1S/C20H24N4O/c1-14-6-7-19(17(21)12-14)24-20(25)9-11-22-10-8-15-13-23-18-5-3-2-4-16(15)18/h2-7,12-13,22-23H,8-11,21H2,1H3,(H,24,25)/p+1

AuxInfo 1/1/N:16,1,2,3,5,4,6,17,18,19,20,7,8,10,11,9,14,12,13,15,22,24,21,23,25/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;d8s9;d5s9;s6;s7d13;;s10;s11;s15;s17;s18;s8s12;s14;s13s15;s19s20;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s24;s24;/rC:;0,1.0058,0;.868,-.4978,0;10.6133,1.2025,0;.868,1.5138,0;9.6621,.8935,0;10.082,2.8543,0;3.2858,.5023,0;1.736,-.0012,0;10.827,2.1794,0;2.6938,-.3125,0;1.736,1.0058,0;8.9172,1.5684,0;9.1233,2.5522,0;7.7581,.2813,0;11.7794,2.4842,0;3.0028,-1.2636,0;6.8071,-.0277,0;3.9538,-.9546,0;5.856,-.3367,0;2.6938,1.3169,0;8.3822,3.2235,0;7.9661,1.2594,0;4.9049,-.6456,0;8.5012,-.3879,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;10.9838,.8668,0;.868,2.0138,0;9.5574,.4046,0;10.1888,3.3427,0;3.7858,.5023,0;11.627,2.9604,0;11.9318,2.008,0;12.2556,2.6366,0;2.5272,-1.4181,0;3.1573,-1.7391,0;6.9615,-.5032,0;6.6526,.4478,0;3.7994,-.4791,0;4.1083,-1.4301,0;6.0105,-.8122,0;5.7015,.1389,0;2.8483,1.7924,0;7.9062,3.0704,0;8.4876,3.7123,0;7.5945,1.594,0;4.7504,-.1701,0;5.0594,-1.1212,0;

Duplicates CHEMBL5199448_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199448_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199448_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199448_p7.sdf

Formula	C₂₀H₂₅N₄O
MW	337.44
InChIKey	YCQRCZSPYOXCGQ-OJBWKLAQNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.8474
PSA	87.52
MR	104.949
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.68667
PM7_Total_Energy_ev	-3827.83735
PM7_Electronic_Energy_ev	-28870.91884
PM7_Dipole_Debye	7.79141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.811
PM7_LUMO_Energy_ev	-3.581
PM7_COSMO_Area_square_ang	395
PM7_COSMO_Volue_cubic_ang	424
PM7_Electron_Affinity_ev	3.581
PM7_Ionization_Energy_ev	10.811
PM7_Energy_Gap_ev	7.23
PM7_Global_Hardness_ev	3.615
PM7_Global_Softness_ev	0.2766251728907331
PM7_Chemical_Potential_ev	-7.196
PM7_Electronigativity_ev	7.196
PM7_Back_Donation_Energy_ev	-0.90375
PM7_Electrophilicity_ev	7.1621598893499305
OPENEYE_Name	[3-(2-amino-4-methyl-anilino)-3-oxo-propyl]-[2-(1~{H}-indol-3-yl)ethyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC[NH2+]CCC(=O)Nc3ccc(cc3N)C
Canonical_SMILES	O=C(Nc1ccc(cc1N)C)CC[NH2+]CCc1c[nH]c2c1cccc2
InChI	1/C20H24N4O/c1-14-6-7-19(17(21)12-14)24-20(25)9-11-22-10-8-15-13-23-18-5-3-2-4-16(15)18/h2-7,12-13,22-23H,8-11,21H2,1H3,(H,24,25)/p+1/fC20H25N4O/h22,24H/q+1
InChI_3D	1S/C20H24N4O/c1-14-6-7-19(17(21)12-14)24-20(25)9-11-22-10-8-15-13-23-18-5-3-2-4-16(15)18/h2-7,12-13,22-23H,8-11,21H2,1H3,(H,24,25)/p+1
AuxInfo	1/1/N:16,1,2,3,5,4,6,17,18,19,20,7,8,10,11,9,14,12,13,15,22,24,21,23,25/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;d8s9;d5s9;s6;s7d13;;s10;s11;s15;s17;s18;s8s12;s14;s13s15;s19s20;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s24;s24;/rC:;0,1.0058,0;.868,-.4978,0;10.6133,1.2025,0;.868,1.5138,0;9.6621,.8935,0;10.082,2.8543,0;3.2858,.5023,0;1.736,-.0012,0;10.827,2.1794,0;2.6938,-.3125,0;1.736,1.0058,0;8.9172,1.5684,0;9.1233,2.5522,0;7.7581,.2813,0;11.7794,2.4842,0;3.0028,-1.2636,0;6.8071,-.0277,0;3.9538,-.9546,0;5.856,-.3367,0;2.6938,1.3169,0;8.3822,3.2235,0;7.9661,1.2594,0;4.9049,-.6456,0;8.5012,-.3879,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;10.9838,.8668,0;.868,2.0138,0;9.5574,.4046,0;10.1888,3.3427,0;3.7858,.5023,0;11.627,2.9604,0;11.9318,2.008,0;12.2556,2.6366,0;2.5272,-1.4181,0;3.1573,-1.7391,0;6.9615,-.5032,0;6.6526,.4478,0;3.7994,-.4791,0;4.1083,-1.4301,0;6.0105,-.8122,0;5.7015,.1389,0;2.8483,1.7924,0;7.9062,3.0704,0;8.4876,3.7123,0;7.5945,1.594,0;4.7504,-.1701,0;5.0594,-1.1212,0;
Duplicates	CHEMBL5199448_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199448_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199448_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199448_p7.sdf