CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199465_p7 (2542434)

Formula C₁₉H₂₂N₃O₂

MW 324.4

InChIKey SWPJEZJKVWIOBS-DDXFQYTPNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 10

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 2.88

logP 1.5295

PSA 65.8

MR 95.6631

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.16305

PM7_Total_Energy_ev -3770.03213

PM7_Electronic_Energy_ev -27625.17982

PM7_Dipole_Debye 22.08449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.064

PM7_LUMO_Energy_ev -4.098

PM7_COSMO_Area_square_ang 376.16

PM7_COSMO_Volue_cubic_ang 413.17

PM7_Electron_Affinity_ev 4.098

PM7_Ionization_Energy_ev 11.064

PM7_Energy_Gap_ev 6.966

PM7_Global_Hardness_ev 3.483

PM7_Global_Softness_ev 0.2871088142405972

PM7_Chemical_Potential_ev -7.581

PM7_Electronigativity_ev 7.581

PM7_Back_Donation_Energy_ev -0.87075

PM7_Electrophilicity_ev 8.250295865633076

OPENEYE_Name (~{R})-[3-[[4-(hydroxycarbamoyl)phenyl]methylamino]phenyl]methyl-methyl-prop-2-ynyl-ammonium

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

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

InChI 1/C19H21N3O2/c1-3-11-22(2)14-16-5-4-6-18(12-16)20-13-15-7-9-17(10-8-15)19(23)21-24/h1,4-10,12,20,24H,11,13-14H2,2H3,(H,21,23)/p+1/fC19H22N3O2/h21-22H/q+1

InChI_3D 1S/C19H21N3O2/c1-3-11-22(2)14-16-5-4-6-18(12-16)20-13-15-7-9-17(10-8-15)19(23)21-24/h1,4-10,12,20,24H,11,13-14H2,2H3,(H,21,23)/p+1

AuxInfo 1/1/N:1,16,2,3,6,9,7,8,4,5,17,10,18,19,12,13,11,14,15,20,21,22,23,24/E:(7,8)(9,10)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;d4;s5;s3;;s4d5;s7d8;s6d10;d9s10;s11;;s2;s12;s13;s14s18;s15;s16s17s19;d15;s21;s1;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s24;s22;/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;3.0994,.3603,0;3.4634,-1.0063,0;-.866,3.5104,0;1.7328,-.0038,0;0,3.0104,0;-5.2052,5.0156,0;2.5981,-.505,0;-4.3391,6.5156,0;-6.0712,5.5156,0;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;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;-5.2052,4.5156,0;-6.5042,5.2656,0;2.3475,-.9377,0;

Duplicates CHEMBL5199465_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199465_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199465_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199465_p7.sdf

Formula	C₁₉H₂₂N₃O₂
MW	324.4
InChIKey	SWPJEZJKVWIOBS-DDXFQYTPNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	10
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	2.88
logP	1.5295
PSA	65.8
MR	95.6631
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.16305
PM7_Total_Energy_ev	-3770.03213
PM7_Electronic_Energy_ev	-27625.17982
PM7_Dipole_Debye	22.08449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.064
PM7_LUMO_Energy_ev	-4.098
PM7_COSMO_Area_square_ang	376.16
PM7_COSMO_Volue_cubic_ang	413.17
PM7_Electron_Affinity_ev	4.098
PM7_Ionization_Energy_ev	11.064
PM7_Energy_Gap_ev	6.966
PM7_Global_Hardness_ev	3.483
PM7_Global_Softness_ev	0.2871088142405972
PM7_Chemical_Potential_ev	-7.581
PM7_Electronigativity_ev	7.581
PM7_Back_Donation_Energy_ev	-0.87075
PM7_Electrophilicity_ev	8.250295865633076
OPENEYE_Name	(~{R})-[3-[[4-(hydroxycarbamoyl)phenyl]methylamino]phenyl]methyl-methyl-prop-2-ynyl-ammonium
SMILES	C#CC[NH+](C)Cc1cccc(c1)NCc2ccc(cc2)C(=O)NO
Canonical_SMILES	C#CC[N@H+](Cc1cccc(c1)NCc1ccc(cc1)C(=O)NO)C
InChI	1/C19H21N3O2/c1-3-11-22(2)14-16-5-4-6-18(12-16)20-13-15-7-9-17(10-8-15)19(23)21-24/h1,4-10,12,20,24H,11,13-14H2,2H3,(H,21,23)/p+1/fC19H22N3O2/h21-22H/q+1
InChI_3D	1S/C19H21N3O2/c1-3-11-22(2)14-16-5-4-6-18(12-16)20-13-15-7-9-17(10-8-15)19(23)21-24/h1,4-10,12,20,24H,11,13-14H2,2H3,(H,21,23)/p+1
AuxInfo	1/1/N:1,16,2,3,6,9,7,8,4,5,17,10,18,19,12,13,11,14,15,20,21,22,23,24/E:(7,8)(9,10)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;d4;s5;s3;;s4d5;s7d8;s6d10;d9s10;s11;;s2;s12;s13;s14s18;s15;s16s17s19;d15;s21;s1;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s24;s22;/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;3.0994,.3603,0;3.4634,-1.0063,0;-.866,3.5104,0;1.7328,-.0038,0;0,3.0104,0;-5.2052,5.0156,0;2.5981,-.505,0;-4.3391,6.5156,0;-6.0712,5.5156,0;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;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;-5.2052,4.5156,0;-6.5042,5.2656,0;2.3475,-.9377,0;
Duplicates	CHEMBL5199465_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199465_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199465_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199465_p7.sdf