CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191850_p7 (2534188)

Formula C₁₉H₂₂N₃O₂

MW 324.4

InChIKey YZWMTJJPJPNPGL-DDXFQYTPNA-O

Entry_Date 2023-09-01

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 204.68279

PM7_Total_Energy_ev -3770.1609

PM7_Electronic_Energy_ev -27102.00759

PM7_Dipole_Debye 25.35727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.989

PM7_LUMO_Energy_ev -3.886

PM7_COSMO_Area_square_ang 375.65

PM7_COSMO_Volue_cubic_ang 411.24

PM7_Electron_Affinity_ev 3.886

PM7_Ionization_Energy_ev 10.989

PM7_Energy_Gap_ev 7.103

PM7_Global_Hardness_ev 3.5515

PM7_Global_Softness_ev 0.2815711671124877

PM7_Chemical_Potential_ev -7.4375

PM7_Electronigativity_ev 7.4375

PM7_Back_Donation_Energy_ev -0.887875

PM7_Electrophilicity_ev 7.787752534140504

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

SMILES C#CC[NH+](C)Cc1ccc(cc1)NCc2ccc(cc2)C(=O)NO

Canonical_SMILES ONC(=O)c1ccc(cc1)CNc1ccc(cc1)C[N@@H+](CC#C)C

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

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

AuxInfo 1/1/N:1,16,2,5,6,7,8,3,4,9,10,17,18,19,12,13,11,14,15,20,21,22,23,24/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;d7;s8;s3d4;s5d6;s7d8;s9d10;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:-6.9372,8.0156,0;-6.0712,7.5156,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.61,4.5156,0;-1.7425,6.0181,0;-1.7395,4.013,0;-.872,5.5155,0;;0,2.0104,0;-2.6071,5.5156,0;-.866,4.5104,0;0,-1,0;-4.8391,5.6496,0;-5.2052,7.0156,0;0,3.0104,0;-3.4731,6.0156,0;0,4.0104,0;.866,-1.5,0;-4.3391,6.5156,0;-.866,-1.5,0;.866,-2.5,0;-7.3702,8.2656,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0434,4.2662,0;-1.7432,6.5181,0;-1.7409,3.513,0;-.4397,5.7668,0;-5.2721,5.8996,0;-4.4061,5.3996,0;-5.0891,5.2166,0;-5.4552,6.5826,0;-4.9552,7.4486,0;-.5,3.0104,0;.5,3.0104,0;-3.2231,6.4486,0;-3.7231,5.5826,0;.433,4.2604,0;1.299,-1.25,0;1.299,-2.75,0;-4.0891,6.9486,0;

Duplicates CHEMBL5191850_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191850_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191850_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191850_p7.sdf

Formula	C₁₉H₂₂N₃O₂
MW	324.4
InChIKey	YZWMTJJPJPNPGL-DDXFQYTPNA-O
Entry_Date	2023-09-01
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	204.68279
PM7_Total_Energy_ev	-3770.1609
PM7_Electronic_Energy_ev	-27102.00759
PM7_Dipole_Debye	25.35727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.989
PM7_LUMO_Energy_ev	-3.886
PM7_COSMO_Area_square_ang	375.65
PM7_COSMO_Volue_cubic_ang	411.24
PM7_Electron_Affinity_ev	3.886
PM7_Ionization_Energy_ev	10.989
PM7_Energy_Gap_ev	7.103
PM7_Global_Hardness_ev	3.5515
PM7_Global_Softness_ev	0.2815711671124877
PM7_Chemical_Potential_ev	-7.4375
PM7_Electronigativity_ev	7.4375
PM7_Back_Donation_Energy_ev	-0.887875
PM7_Electrophilicity_ev	7.787752534140504
OPENEYE_Name	(~{R})-[4-[[4-(hydroxycarbamoyl)phenyl]methylamino]phenyl]methyl-methyl-prop-2-ynyl-ammonium
SMILES	C#CC[NH+](C)Cc1ccc(cc1)NCc2ccc(cc2)C(=O)NO
Canonical_SMILES	ONC(=O)c1ccc(cc1)CNc1ccc(cc1)C[N@@H+](CC#C)C
InChI	1/C19H21N3O2/c1-3-12-22(2)14-16-6-10-18(11-7-16)20-13-15-4-8-17(9-5-15)19(23)21-24/h1,4-11,20,24H,12-14H2,2H3,(H,21,23)/p+1/fC19H22N3O2/h21-22H/q+1
InChI_3D	1S/C19H21N3O2/c1-3-12-22(2)14-16-6-10-18(11-7-16)20-13-15-4-8-17(9-5-15)19(23)21-24/h1,4-11,20,24H,12-14H2,2H3,(H,21,23)/p+1
AuxInfo	1/1/N:1,16,2,5,6,7,8,3,4,9,10,17,18,19,12,13,11,14,15,20,21,22,23,24/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;d7;s8;s3d4;s5d6;s7d8;s9d10;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:-6.9372,8.0156,0;-6.0712,7.5156,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.61,4.5156,0;-1.7425,6.0181,0;-1.7395,4.013,0;-.872,5.5155,0;;0,2.0104,0;-2.6071,5.5156,0;-.866,4.5104,0;0,-1,0;-4.8391,5.6496,0;-5.2052,7.0156,0;0,3.0104,0;-3.4731,6.0156,0;0,4.0104,0;.866,-1.5,0;-4.3391,6.5156,0;-.866,-1.5,0;.866,-2.5,0;-7.3702,8.2656,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0434,4.2662,0;-1.7432,6.5181,0;-1.7409,3.513,0;-.4397,5.7668,0;-5.2721,5.8996,0;-4.4061,5.3996,0;-5.0891,5.2166,0;-5.4552,6.5826,0;-4.9552,7.4486,0;-.5,3.0104,0;.5,3.0104,0;-3.2231,6.4486,0;-3.7231,5.5826,0;.433,4.2604,0;1.299,-1.25,0;1.299,-2.75,0;-4.0891,6.9486,0;
Duplicates	CHEMBL5191850_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191850_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191850_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191850_p7.sdf