CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182525_s0_t0 (97590)

Formula C₁₇H₂₅NO₅

MW 323.39

InChIKey MSNWHIVXIUIVPC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 2.3186

PSA 82.03

MR 87.44

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.01649

PM7_Total_Energy_ev -4086.95378

PM7_Electronic_Energy_ev -32268.38216

PM7_Dipole_Debye 1.64238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.571

PM7_LUMO_Energy_ev 0.042

PM7_COSMO_Area_square_ang 355.25

PM7_COSMO_Volue_cubic_ang 413.76

PM7_Electron_Affinity_ev -0.042

PM7_Ionization_Energy_ev 9.571

PM7_Energy_Gap_ev 9.613

PM7_Global_Hardness_ev 4.8065

PM7_Global_Softness_ev 0.2080515967960054

PM7_Chemical_Potential_ev -4.7645

PM7_Electronigativity_ev 4.7645

PM7_Back_Donation_Energy_ev -1.201625

PM7_Electrophilicity_ev 2.3614335015083743

OPENEYE_Name methyl (1~{R},5~{R})-5-[(~{E})-~{N}-allyloxy-~{C}-propyl-carbonimidoyl]-2,2-dimethyl-4,6-dioxo-cyclohexanecarboxylate

SMILES C1(=O)CC(C(C(=O)C1C(=NOCC=C)CCC)C(=O)OC)(C)C

Canonical_SMILES C=CCO/N=C(/[C@@H]1C(=O)CC([C@H](C1=O)C(=O)OC)(C)C)CCC

InChI 1/C17H25NO5/c1-6-8-11(18-23-9-7-2)13-12(19)10-17(3,4)14(15(13)20)16(21)22-5/h7,13-14H,2,6,8-10H2,1,3-5H3

InChI_3D 1S/C17H25NO5/c1-6-8-11(18-23-9-7-2)13-12(19)10-17(3,4)14(15(13)20)16(21)22-5/h7,13-14H,2,6,8-10H2,1,3-5H3/b18-11+/t13-,14-/m1/s1

AuxInfo 1/0/N:13,3,11,12,14,17,4,16,15,7,5,1,8,9,2,6,10,18,19,20,21,22,23/E:(3,4)/rA:48cCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;s1;s1s2s5;s2s6;s7s9;s10;s10;;;s4;s5;s13s16;w5;d1;d2;d6;s6s14;s15s18;s3;s3;s4;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:0,-1.0052,0;.8675,.5077,0;-3.0835,-4.0687,0;-3.7278,-3.3039,0;-1.7228,-.3073,0;2.34,1.6421,0;.8675,-1.5027,0;;1.735,0,0;1.735,-1.0052,0;3.4587,-.703,0;2.3304,-2.6508,0;-3.6557,1.9871,0;2.0459,3.349,0;-3.3876,-2.3636,0;-2.3671,.4575,0;-3.0114,1.2223,0;-2.063,-1.2476,0;-.8653,-1.5065,0;.8675,1.5077,0;3.3255,1.8119,0;1.7002,2.4107,0;-3.0474,-1.4232,0;-3.2536,-4.5389,0;-2.5913,-3.9809,0;-4.22,-3.3917,0;1.1885,-1.886,0;.5465,-1.886,0;-.1729,.4692,0;2.2272,-.0878,0;3.3724,-.2105,0;3.5451,-1.1955,0;3.9512,-.6166,0;2.8005,-2.4807,0;1.8602,-2.8209,0;2.5005,-3.121,0;-4.0381,1.6649,0;-3.2733,2.3092,0;-3.9778,2.3695,0;2.5151,3.1761,0;1.5768,3.5219,0;2.2188,3.8182,0;-2.9174,-2.5337,0;-3.8578,-2.1935,0;-1.9847,.7797,0;-2.7495,.1354,0;-2.629,1.5444,0;-3.3938,.9001,0;

Duplicates ChEBI182525_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182525_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182525_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182525_s0_t0.sdf

Formula	C₁₇H₂₅NO₅
MW	323.39
InChIKey	MSNWHIVXIUIVPC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	2.3186
PSA	82.03
MR	87.44
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.01649
PM7_Total_Energy_ev	-4086.95378
PM7_Electronic_Energy_ev	-32268.38216
PM7_Dipole_Debye	1.64238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.571
PM7_LUMO_Energy_ev	0.042
PM7_COSMO_Area_square_ang	355.25
PM7_COSMO_Volue_cubic_ang	413.76
PM7_Electron_Affinity_ev	-0.042
PM7_Ionization_Energy_ev	9.571
PM7_Energy_Gap_ev	9.613
PM7_Global_Hardness_ev	4.8065
PM7_Global_Softness_ev	0.2080515967960054
PM7_Chemical_Potential_ev	-4.7645
PM7_Electronigativity_ev	4.7645
PM7_Back_Donation_Energy_ev	-1.201625
PM7_Electrophilicity_ev	2.3614335015083743
OPENEYE_Name	methyl (1~{R},5~{R})-5-[(~{E})-~{N}-allyloxy-~{C}-propyl-carbonimidoyl]-2,2-dimethyl-4,6-dioxo-cyclohexanecarboxylate
SMILES	C1(=O)CC(C(C(=O)C1C(=NOCC=C)CCC)C(=O)OC)(C)C
Canonical_SMILES	C=CCO/N=C(/[C@@H]1C(=O)CC([C@H](C1=O)C(=O)OC)(C)C)CCC
InChI	1/C17H25NO5/c1-6-8-11(18-23-9-7-2)13-12(19)10-17(3,4)14(15(13)20)16(21)22-5/h7,13-14H,2,6,8-10H2,1,3-5H3
InChI_3D	1S/C17H25NO5/c1-6-8-11(18-23-9-7-2)13-12(19)10-17(3,4)14(15(13)20)16(21)22-5/h7,13-14H,2,6,8-10H2,1,3-5H3/b18-11+/t13-,14-/m1/s1
AuxInfo	1/0/N:13,3,11,12,14,17,4,16,15,7,5,1,8,9,2,6,10,18,19,20,21,22,23/E:(3,4)/rA:48cCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;s1;s1s2s5;s2s6;s7s9;s10;s10;;;s4;s5;s13s16;w5;d1;d2;d6;s6s14;s15s18;s3;s3;s4;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:0,-1.0052,0;.8675,.5077,0;-3.0835,-4.0687,0;-3.7278,-3.3039,0;-1.7228,-.3073,0;2.34,1.6421,0;.8675,-1.5027,0;;1.735,0,0;1.735,-1.0052,0;3.4587,-.703,0;2.3304,-2.6508,0;-3.6557,1.9871,0;2.0459,3.349,0;-3.3876,-2.3636,0;-2.3671,.4575,0;-3.0114,1.2223,0;-2.063,-1.2476,0;-.8653,-1.5065,0;.8675,1.5077,0;3.3255,1.8119,0;1.7002,2.4107,0;-3.0474,-1.4232,0;-3.2536,-4.5389,0;-2.5913,-3.9809,0;-4.22,-3.3917,0;1.1885,-1.886,0;.5465,-1.886,0;-.1729,.4692,0;2.2272,-.0878,0;3.3724,-.2105,0;3.5451,-1.1955,0;3.9512,-.6166,0;2.8005,-2.4807,0;1.8602,-2.8209,0;2.5005,-3.121,0;-4.0381,1.6649,0;-3.2733,2.3092,0;-3.9778,2.3695,0;2.5151,3.1761,0;1.5768,3.5219,0;2.2188,3.8182,0;-2.9174,-2.5337,0;-3.8578,-2.1935,0;-1.9847,.7797,0;-2.7495,.1354,0;-2.629,1.5444,0;-3.3938,.9001,0;
Duplicates	ChEBI182525_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182525_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182525_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182525_s0_t0.sdf