CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198541_p7 (2541465)

Formula C₂₀H₃₀N₃O₃

MW 360.48

InChIKey YPHXRADEXSLWML-VGOWJVOWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 16

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 1.973

PSA 82.87

MR 104.645

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.97004

PM7_Total_Energy_ev -4297.82098

PM7_Electronic_Energy_ev -31548.04052

PM7_Dipole_Debye 34.82908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.49

PM7_LUMO_Energy_ev -4.08

PM7_COSMO_Area_square_ang 439.87

PM7_COSMO_Volue_cubic_ang 481.06

PM7_Electron_Affinity_ev 4.08

PM7_Ionization_Energy_ev 10.49

PM7_Energy_Gap_ev 6.41

PM7_Global_Hardness_ev 3.205

PM7_Global_Softness_ev 0.31201248049922

PM7_Chemical_Potential_ev -7.285

PM7_Electronigativity_ev 7.285

PM7_Back_Donation_Energy_ev -0.80125

PM7_Electrophilicity_ev 8.279442277691107

OPENEYE_Name (~{R})-[4-[[9-(hydroxyamino)-9-oxo-nonanoyl]amino]phenyl]methyl-methyl-prop-2-ynyl-ammonium

SMILES C#CC[NH+](C)Cc1ccc(cc1)NC(=O)CCCCCCCC(=O)NO

Canonical_SMILES C#CC[N@H+](Cc1ccc(cc1)NC(=O)CCCCCCCC(=O)NO)C

InChI 1/C20H29N3O3/c1-3-15-23(2)16-17-11-13-18(14-12-17)21-19(24)9-7-5-4-6-8-10-20(25)22-26/h1,11-14,26H,4-10,15-16H2,2H3,(H,21,24)(H,22,25)/p+1/fC20H30N3O3/h21-23H/q+1

InChI_3D 1S/C20H29N3O3/c1-3-15-23(2)16-17-11-13-18(14-12-17)21-19(24)9-7-5-4-6-8-10-20(25)22-26/h1,11-14,26H,4-10,15-16H2,2H3,(H,21,24)(H,22,25)/p+1

AuxInfo 1/1/N:1,11,2,20,18,19,16,17,14,15,3,4,5,6,12,13,7,8,9,10,21,22,23,24,25,26/E:(11,12)(13,14)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;;;s2;s7;s9;s10;s14;s15;s16;s17;s18s19;s8s9;s10;s11s12s13;d9;d10;s22;s1;s3;s4;s5;s6;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s26;s23;/rC:0,-5,0;0,-4,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;-.866,11.5104,0;1,-2,0;0,-3,0;0,-1,0;-.866,4.5104,0;-.866,10.5104,0;-.866,5.5104,0;-.866,9.5104,0;-.866,6.5104,0;-.866,8.5104,0;-.866,7.5104,0;0,3.0104,0;-1.7321,12.0104,0;0,-2,0;-1.7321,3.0104,0;0,12.0104,0;-1.7321,13.0104,0;0,-5.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-.5,-3,0;.5,-3,0;.5,-1,0;-.5,-1,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,10.5104,0;-1.366,10.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,9.5104,0;-1.366,9.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,7.5104,0;-.366,7.5104,0;.433,3.2604,0;-2.1651,11.7604,0;-2.1651,13.2604,0;-.5,-2,0;

Duplicates CHEMBL5198541_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198541_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198541_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198541_p7.sdf

Formula	C₂₀H₃₀N₃O₃
MW	360.48
InChIKey	YPHXRADEXSLWML-VGOWJVOWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	16
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	1.973
PSA	82.87
MR	104.645
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.97004
PM7_Total_Energy_ev	-4297.82098
PM7_Electronic_Energy_ev	-31548.04052
PM7_Dipole_Debye	34.82908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.49
PM7_LUMO_Energy_ev	-4.08
PM7_COSMO_Area_square_ang	439.87
PM7_COSMO_Volue_cubic_ang	481.06
PM7_Electron_Affinity_ev	4.08
PM7_Ionization_Energy_ev	10.49
PM7_Energy_Gap_ev	6.41
PM7_Global_Hardness_ev	3.205
PM7_Global_Softness_ev	0.31201248049922
PM7_Chemical_Potential_ev	-7.285
PM7_Electronigativity_ev	7.285
PM7_Back_Donation_Energy_ev	-0.80125
PM7_Electrophilicity_ev	8.279442277691107
OPENEYE_Name	(~{R})-[4-[[9-(hydroxyamino)-9-oxo-nonanoyl]amino]phenyl]methyl-methyl-prop-2-ynyl-ammonium
SMILES	C#CC[NH+](C)Cc1ccc(cc1)NC(=O)CCCCCCCC(=O)NO
Canonical_SMILES	C#CC[N@H+](Cc1ccc(cc1)NC(=O)CCCCCCCC(=O)NO)C
InChI	1/C20H29N3O3/c1-3-15-23(2)16-17-11-13-18(14-12-17)21-19(24)9-7-5-4-6-8-10-20(25)22-26/h1,11-14,26H,4-10,15-16H2,2H3,(H,21,24)(H,22,25)/p+1/fC20H30N3O3/h21-23H/q+1
InChI_3D	1S/C20H29N3O3/c1-3-15-23(2)16-17-11-13-18(14-12-17)21-19(24)9-7-5-4-6-8-10-20(25)22-26/h1,11-14,26H,4-10,15-16H2,2H3,(H,21,24)(H,22,25)/p+1
AuxInfo	1/1/N:1,11,2,20,18,19,16,17,14,15,3,4,5,6,12,13,7,8,9,10,21,22,23,24,25,26/E:(11,12)(13,14)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;;;s2;s7;s9;s10;s14;s15;s16;s17;s18s19;s8s9;s10;s11s12s13;d9;d10;s22;s1;s3;s4;s5;s6;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s26;s23;/rC:0,-5,0;0,-4,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;-.866,11.5104,0;1,-2,0;0,-3,0;0,-1,0;-.866,4.5104,0;-.866,10.5104,0;-.866,5.5104,0;-.866,9.5104,0;-.866,6.5104,0;-.866,8.5104,0;-.866,7.5104,0;0,3.0104,0;-1.7321,12.0104,0;0,-2,0;-1.7321,3.0104,0;0,12.0104,0;-1.7321,13.0104,0;0,-5.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-.5,-3,0;.5,-3,0;.5,-1,0;-.5,-1,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,10.5104,0;-1.366,10.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,9.5104,0;-1.366,9.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,7.5104,0;-.366,7.5104,0;.433,3.2604,0;-2.1651,11.7604,0;-2.1651,13.2604,0;-.5,-2,0;
Duplicates	CHEMBL5198541_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198541_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198541_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198541_p7.sdf