CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190585_p7 (2532820)

Formula C₁₃H₂₁N₂O₃

MW 253.32

InChIKey PVZSVKPDLNKOBZ-ZTIAVJALNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.5217

PSA 93.24

MR 68.6971

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.37823

PM7_Total_Energy_ev -3131.45593

PM7_Electronic_Energy_ev -22705.31735

PM7_Dipole_Debye 8.69675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.312

PM7_LUMO_Energy_ev -4.517

PM7_COSMO_Area_square_ang 277.21

PM7_COSMO_Volue_cubic_ang 313.98

PM7_Electron_Affinity_ev 4.517

PM7_Ionization_Energy_ev 13.312

PM7_Energy_Gap_ev 8.795

PM7_Global_Hardness_ev 4.3975

PM7_Global_Softness_ev 0.2274019329164298

PM7_Chemical_Potential_ev -8.9145

PM7_Electronigativity_ev 8.9145

PM7_Back_Donation_Energy_ev -1.099375

PM7_Electrophilicity_ev 9.035623678226266

OPENEYE_Name (~{Z})-1-aminopropylidene-[(1~{S},4~{R})-7,7-dimethyl-2-oxo-norbornane-1-carbonyl]oxy-ammonium

SMILES C1(=O)CC2CCC1(C2(C)C)C(=O)O[NH+]=C(CC)N

Canonical_SMILES CC/C(=[NH]/OC(=O)[C@]12CC[C@@H](C2(C)C)CC1=O)/N

InChI 1/C13H20N2O3/c1-4-10(14)15-18-11(17)13-6-5-8(7-9(13)16)12(13,2)3/h8H,4-7H2,1-3H3,(H2,14,15)/p+1/fC13H21N2O3/h15H,14H2/q+1

InChI_3D 1S/C13H21N2O3/c1-4-10(14)15-18-11(17)13-6-5-8(7-9(13)16)12(13,2)3/h8,15H,4-7,14H2,1-3H3/b15-10-/t8-,13+/m1/s1

AuxInfo 1/1/N:12,10,11,13,5,6,4,7,1,3,2,9,8,15,14,16,17,18/E:(2,3)/F:m/E:m/rA:39cCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s4s5;s1s2s6;s7s8;s9;s9;;s3s12;w3;s3;d1;d2;s2s14;s4;s4;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;s14;/rC:0,1.018,0;-.8786,2.5322,0;-2.6107,4.5322,0;;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;-.4473,.4988,0;.9395,1.5661,0;.9413,-.5662,0;-4.3427,3.5322,0;-3.4767,4.0322,0;-1.7446,4.0322,0;-2.6107,5.5322,0;.8675,1.5154,0;-.0126,3.0322,0;-1.7446,3.0322,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.8602,-1.0038,0;.6346,1.9624,0;1.2445,1.1699,0;1.3358,1.8711,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;-4.0927,3.0992,0;-4.5927,3.9652,0;-4.7757,3.2822,0;-3.2267,3.5992,0;-3.7267,4.4652,0;-3.0437,5.7822,0;-2.1776,5.7822,0;-1.3116,4.2822,0;

Duplicates CHEMBL5190585_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190585_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190585_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190585_p7.sdf

Formula	C₁₃H₂₁N₂O₃
MW	253.32
InChIKey	PVZSVKPDLNKOBZ-ZTIAVJALNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.5217
PSA	93.24
MR	68.6971
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.37823
PM7_Total_Energy_ev	-3131.45593
PM7_Electronic_Energy_ev	-22705.31735
PM7_Dipole_Debye	8.69675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.312
PM7_LUMO_Energy_ev	-4.517
PM7_COSMO_Area_square_ang	277.21
PM7_COSMO_Volue_cubic_ang	313.98
PM7_Electron_Affinity_ev	4.517
PM7_Ionization_Energy_ev	13.312
PM7_Energy_Gap_ev	8.795
PM7_Global_Hardness_ev	4.3975
PM7_Global_Softness_ev	0.2274019329164298
PM7_Chemical_Potential_ev	-8.9145
PM7_Electronigativity_ev	8.9145
PM7_Back_Donation_Energy_ev	-1.099375
PM7_Electrophilicity_ev	9.035623678226266
OPENEYE_Name	(~{Z})-1-aminopropylidene-[(1~{S},4~{R})-7,7-dimethyl-2-oxo-norbornane-1-carbonyl]oxy-ammonium
SMILES	C1(=O)CC2CCC1(C2(C)C)C(=O)O[NH+]=C(CC)N
Canonical_SMILES	CC/C(=[NH]/OC(=O)[C@]12CC[C@@H](C2(C)C)CC1=O)/N
InChI	1/C13H20N2O3/c1-4-10(14)15-18-11(17)13-6-5-8(7-9(13)16)12(13,2)3/h8H,4-7H2,1-3H3,(H2,14,15)/p+1/fC13H21N2O3/h15H,14H2/q+1
InChI_3D	1S/C13H21N2O3/c1-4-10(14)15-18-11(17)13-6-5-8(7-9(13)16)12(13,2)3/h8,15H,4-7,14H2,1-3H3/b15-10-/t8-,13+/m1/s1
AuxInfo	1/1/N:12,10,11,13,5,6,4,7,1,3,2,9,8,15,14,16,17,18/E:(2,3)/F:m/E:m/rA:39cCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s4s5;s1s2s6;s7s8;s9;s9;;s3s12;w3;s3;d1;d2;s2s14;s4;s4;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;s14;/rC:0,1.018,0;-.8786,2.5322,0;-2.6107,4.5322,0;;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;-.4473,.4988,0;.9395,1.5661,0;.9413,-.5662,0;-4.3427,3.5322,0;-3.4767,4.0322,0;-1.7446,4.0322,0;-2.6107,5.5322,0;.8675,1.5154,0;-.0126,3.0322,0;-1.7446,3.0322,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.8602,-1.0038,0;.6346,1.9624,0;1.2445,1.1699,0;1.3358,1.8711,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;-4.0927,3.0992,0;-4.5927,3.9652,0;-4.7757,3.2822,0;-3.2267,3.5992,0;-3.7267,4.4652,0;-3.0437,5.7822,0;-2.1776,5.7822,0;-1.3116,4.2822,0;
Duplicates	CHEMBL5190585_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190585_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190585_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190585_p7.sdf