CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193491_p7_t0 (2535990)

Formula C₂₁H₂₄N₃O₂

MW 350.44

InChIKey XCTDQJYTKMWHGN-JNXGSBKLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 1.9291

PSA 65.8

MR 105.374

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 218.38963

PM7_Total_Energy_ev -4042.37829

PM7_Electronic_Energy_ev -30176.00126

PM7_Dipole_Debye 26.751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.772

PM7_LUMO_Energy_ev -4.064

PM7_COSMO_Area_square_ang 411.81

PM7_COSMO_Volue_cubic_ang 447.95

PM7_Electron_Affinity_ev 4.064

PM7_Ionization_Energy_ev 10.772

PM7_Energy_Gap_ev 6.708

PM7_Global_Hardness_ev 3.354

PM7_Global_Softness_ev 0.2981514609421586

PM7_Chemical_Potential_ev -7.418

PM7_Electronigativity_ev 7.418

PM7_Back_Donation_Energy_ev -0.8385

PM7_Electrophilicity_ev 8.20314907573047

OPENEYE_Name (~{R})-[3-[[4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]phenyl]methylamino]phenyl]methyl-methyl-prop-2-ynyl-ammonium

SMILES C#CC[NH+](C)Cc1cccc(c1)NCc2ccc(cc2)C=CC(=O)NO

Canonical_SMILES C#CC[N@H+](Cc1cccc(c1)NCc1ccc(cc1)/C=C/C(=O)NO)C

InChI 1/C21H23N3O2/c1-3-13-24(2)16-19-5-4-6-20(14-19)22-15-18-9-7-17(8-10-18)11-12-21(25)23-26/h1,4-12,14,22,26H,13,15-16H2,2H3,(H,23,25)/p+1/fC21H24N3O2/h23-24H/q+1

InChI_3D 1S/C21H23N3O2/c1-3-13-24(2)16-19-5-4-6-20(14-19)22-15-18-9-7-17(8-10-18)11-12-21(25)23-26/h1,4-12,14,22,26H,13,15-16H2,2H3,(H,23,25)/p+1/b12-11+

AuxInfo 1/1/N:1,18,2,3,6,9,4,5,7,8,15,16,19,10,20,21,11,12,13,14,17,22,23,24,25,26/E:(7,8)(9,10)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;d4;s5;s3;;s4d5;s7d8;s6d10;d9s10;s11;w15;s16;;s2;s12;s13;s14s20;s17;s18s19s21;d17;s23;s1;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s24;/rC:5.194,-2.0088,0;4.3287,-1.5075,0;-.8675,.4975,0;-2.6085,5.5181,0;-3.476,4.0156,0;;-1.738,5.0155,0;-2.6055,3.513,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4731,5.0156,0;-1.7321,4.0104,0;.8675,.4975,0;0,2.0104,0;-4.3391,5.5156,0;-5.2052,5.0156,0;-6.0712,5.5156,0;3.0994,.3603,0;3.4634,-1.0063,0;-.866,3.5104,0;1.7328,-.0038,0;0,3.0104,0;-6.9372,5.0156,0;2.5981,-.505,0;-6.0712,6.5156,0;-7.8032,5.5156,0;5.6266,-2.2594,0;-1.3001,.2469,0;-2.6092,6.0181,0;-3.9094,3.7662,0;0,-.5,0;-1.3057,5.2668,0;-2.607,3.013,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3391,6.0156,0;-5.2052,4.5156,0;3.532,.1097,0;2.6667,.6109,0;3.35,.7929,0;3.2128,-1.4389,0;3.714,-.5736,0;-.616,3.9434,0;-1.116,3.0774,0;1.9834,.4289,0;1.4822,-.4364,0;.433,3.2604,0;-6.9372,4.5156,0;-8.2362,5.2656,0;2.3475,-.9377,0;

Duplicates CHEMBL5193491_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193491_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193491_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193491_p7_t0.sdf

Formula	C₂₁H₂₄N₃O₂
MW	350.44
InChIKey	XCTDQJYTKMWHGN-JNXGSBKLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	1.9291
PSA	65.8
MR	105.374
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	218.38963
PM7_Total_Energy_ev	-4042.37829
PM7_Electronic_Energy_ev	-30176.00126
PM7_Dipole_Debye	26.751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.772
PM7_LUMO_Energy_ev	-4.064
PM7_COSMO_Area_square_ang	411.81
PM7_COSMO_Volue_cubic_ang	447.95
PM7_Electron_Affinity_ev	4.064
PM7_Ionization_Energy_ev	10.772
PM7_Energy_Gap_ev	6.708
PM7_Global_Hardness_ev	3.354
PM7_Global_Softness_ev	0.2981514609421586
PM7_Chemical_Potential_ev	-7.418
PM7_Electronigativity_ev	7.418
PM7_Back_Donation_Energy_ev	-0.8385
PM7_Electrophilicity_ev	8.20314907573047
OPENEYE_Name	(~{R})-[3-[[4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]phenyl]methylamino]phenyl]methyl-methyl-prop-2-ynyl-ammonium
SMILES	C#CC[NH+](C)Cc1cccc(c1)NCc2ccc(cc2)C=CC(=O)NO
Canonical_SMILES	C#CC[N@H+](Cc1cccc(c1)NCc1ccc(cc1)/C=C/C(=O)NO)C
InChI	1/C21H23N3O2/c1-3-13-24(2)16-19-5-4-6-20(14-19)22-15-18-9-7-17(8-10-18)11-12-21(25)23-26/h1,4-12,14,22,26H,13,15-16H2,2H3,(H,23,25)/p+1/fC21H24N3O2/h23-24H/q+1
InChI_3D	1S/C21H23N3O2/c1-3-13-24(2)16-19-5-4-6-20(14-19)22-15-18-9-7-17(8-10-18)11-12-21(25)23-26/h1,4-12,14,22,26H,13,15-16H2,2H3,(H,23,25)/p+1/b12-11+
AuxInfo	1/1/N:1,18,2,3,6,9,4,5,7,8,15,16,19,10,20,21,11,12,13,14,17,22,23,24,25,26/E:(7,8)(9,10)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;d4;s5;s3;;s4d5;s7d8;s6d10;d9s10;s11;w15;s16;;s2;s12;s13;s14s20;s17;s18s19s21;d17;s23;s1;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s24;/rC:5.194,-2.0088,0;4.3287,-1.5075,0;-.8675,.4975,0;-2.6085,5.5181,0;-3.476,4.0156,0;;-1.738,5.0155,0;-2.6055,3.513,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4731,5.0156,0;-1.7321,4.0104,0;.8675,.4975,0;0,2.0104,0;-4.3391,5.5156,0;-5.2052,5.0156,0;-6.0712,5.5156,0;3.0994,.3603,0;3.4634,-1.0063,0;-.866,3.5104,0;1.7328,-.0038,0;0,3.0104,0;-6.9372,5.0156,0;2.5981,-.505,0;-6.0712,6.5156,0;-7.8032,5.5156,0;5.6266,-2.2594,0;-1.3001,.2469,0;-2.6092,6.0181,0;-3.9094,3.7662,0;0,-.5,0;-1.3057,5.2668,0;-2.607,3.013,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3391,6.0156,0;-5.2052,4.5156,0;3.532,.1097,0;2.6667,.6109,0;3.35,.7929,0;3.2128,-1.4389,0;3.714,-.5736,0;-.616,3.9434,0;-1.116,3.0774,0;1.9834,.4289,0;1.4822,-.4364,0;.433,3.2604,0;-6.9372,4.5156,0;-8.2362,5.2656,0;2.3475,-.9377,0;
Duplicates	CHEMBL5193491_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193491_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193491_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193491_p7_t0.sdf