CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111617_s0 (12670)

Formula C₁₇H₂₅NO₅

MW 323.39

InChIKey PNCNFDRSHBFIDM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 2.9454

PSA 85.19

MR 88.3378

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.70021

PM7_Total_Energy_ev -4086.71512

PM7_Electronic_Energy_ev -32100.45091

PM7_Dipole_Debye 4.01513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.185

PM7_LUMO_Energy_ev -0.452

PM7_COSMO_Area_square_ang 348.94

PM7_COSMO_Volue_cubic_ang 411.54

PM7_Electron_Affinity_ev 0.452

PM7_Ionization_Energy_ev 9.185

PM7_Energy_Gap_ev 8.733

PM7_Global_Hardness_ev 4.3665

PM7_Global_Softness_ev 0.22901637467078897

PM7_Chemical_Potential_ev -4.8185

PM7_Electronigativity_ev 4.8185

PM7_Back_Donation_Energy_ev -1.091625

PM7_Electrophilicity_ev 2.6586444807053704

OPENEYE_Name methyl (1~{S})-3-[(~{E})-~{N}-allyloxy-~{C}-propyl-carbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxo-cyclohex-2-ene-1-carboxylate

SMILES C1(=C(C(C(CC1=O)(C)C)C(=O)OC)O)C(=NOCC=C)CCC

Canonical_SMILES CCC/C(=NOCC=C)/C1=C(O)[C@H](C(CC1=O)(C)C)C(=O)OC

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/h7,14,20H,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/h7,14,20H,2,6,8-10H2,1,3-5H3/b18-11+/t14-/m0/s1

AuxInfo 1/0/N:13,4,11,12,14,17,5,16,15,8,6,3,1,9,2,7,10,18,19,21,20,22,23/E:(3,4)/rA:48cCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s1;;s3;s2s7;s8s9;s10;s10;;;s5;s6;s13s16;w6;d3;d7;s2;s7s14;s15s18;s4;s4;s5;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.4641,-3,0;-2.5981,-3.5,0;0,-1,0;-2.5903,1.1954,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;1.1275,3.3488,0;2.5981,-2.5,0;-4.2191,1.7846,0;-1.7321,-3,0;.866,-1.5,0;1.7321,-2,0;-.866,-1.5,0;1.7328,-.0038,0;-2.9305,.2551,0;-1.7328,-.0038,0;-3.2346,1.9602,0;-.866,-2.5,0;-3.8971,-3.25,0;-3.4641,-2.5,0;-2.5981,-4,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0404,1.9719,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;2.8481,-2.067,0;2.3481,-2.933,0;3.0311,-2.75,0;-4.3069,2.2769,0;-4.1313,1.2924,0;-4.7113,1.6968,0;-1.9821,-2.567,0;-1.4821,-3.433,0;1.116,-1.067,0;.616,-1.933,0;1.4821,-2.433,0;1.9821,-1.567,0;-1.7321,-.5038,0;

Duplicates CHEMBL111617_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111617_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111617_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111617_s0.sdf

Formula	C₁₇H₂₅NO₅
MW	323.39
InChIKey	PNCNFDRSHBFIDM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	2.9454
PSA	85.19
MR	88.3378
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.70021
PM7_Total_Energy_ev	-4086.71512
PM7_Electronic_Energy_ev	-32100.45091
PM7_Dipole_Debye	4.01513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.185
PM7_LUMO_Energy_ev	-0.452
PM7_COSMO_Area_square_ang	348.94
PM7_COSMO_Volue_cubic_ang	411.54
PM7_Electron_Affinity_ev	0.452
PM7_Ionization_Energy_ev	9.185
PM7_Energy_Gap_ev	8.733
PM7_Global_Hardness_ev	4.3665
PM7_Global_Softness_ev	0.22901637467078897
PM7_Chemical_Potential_ev	-4.8185
PM7_Electronigativity_ev	4.8185
PM7_Back_Donation_Energy_ev	-1.091625
PM7_Electrophilicity_ev	2.6586444807053704
OPENEYE_Name	methyl (1~{S})-3-[(~{E})-~{N}-allyloxy-~{C}-propyl-carbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxo-cyclohex-2-ene-1-carboxylate
SMILES	C1(=C(C(C(CC1=O)(C)C)C(=O)OC)O)C(=NOCC=C)CCC
Canonical_SMILES	CCC/C(=NOCC=C)/C1=C(O)[C@H](C(CC1=O)(C)C)C(=O)OC
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/h7,14,20H,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/h7,14,20H,2,6,8-10H2,1,3-5H3/b18-11+/t14-/m0/s1
AuxInfo	1/0/N:13,4,11,12,14,17,5,16,15,8,6,3,1,9,2,7,10,18,19,21,20,22,23/E:(3,4)/rA:48cCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s1;;s3;s2s7;s8s9;s10;s10;;;s5;s6;s13s16;w6;d3;d7;s2;s7s14;s15s18;s4;s4;s5;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.4641,-3,0;-2.5981,-3.5,0;0,-1,0;-2.5903,1.1954,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;1.1275,3.3488,0;2.5981,-2.5,0;-4.2191,1.7846,0;-1.7321,-3,0;.866,-1.5,0;1.7321,-2,0;-.866,-1.5,0;1.7328,-.0038,0;-2.9305,.2551,0;-1.7328,-.0038,0;-3.2346,1.9602,0;-.866,-2.5,0;-3.8971,-3.25,0;-3.4641,-2.5,0;-2.5981,-4,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0404,1.9719,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;2.8481,-2.067,0;2.3481,-2.933,0;3.0311,-2.75,0;-4.3069,2.2769,0;-4.1313,1.2924,0;-4.7113,1.6968,0;-1.9821,-2.567,0;-1.4821,-3.433,0;1.116,-1.067,0;.616,-1.933,0;1.4821,-2.433,0;1.9821,-1.567,0;-1.7321,-.5038,0;
Duplicates	CHEMBL111617_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111617_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111617_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111617_s0.sdf