CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48521_s0_t1 (14038)

Formula C₁₅H₁₈NO₃

MW 260.31

InChIKey LGLIUHRLELQCSP-KSNIBYSDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 3.6673

PSA 66.73

MR 74.4188

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.69305

PM7_Total_Energy_ev -3157.85671

PM7_Electronic_Energy_ev -20947.14216

PM7_Dipole_Debye 21.29085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.605

PM7_LUMO_Energy_ev 1.059

PM7_COSMO_Area_square_ang 290.58

PM7_COSMO_Volue_cubic_ang 322.18

PM7_Electron_Affinity_ev -1.059

PM7_Ionization_Energy_ev 4.605

PM7_Energy_Gap_ev 5.664

PM7_Global_Hardness_ev 2.832

PM7_Global_Softness_ev 0.3531073446327684

PM7_Chemical_Potential_ev -1.773

PM7_Electronigativity_ev 1.773

PM7_Back_Donation_Energy_ev -0.708

PM7_Electrophilicity_ev 0.5550015889830509

OPENEYE_Name (2~{R})-2-[4-[(1~{R},3~{S})-3-nitrosocyclohexyl]phenyl]propanoate

SMILES c1cc(ccc1C2CC(CCC2)N=O)C(C(=O)[O-])C

Canonical_SMILES O=N[C@H]1CCC[C@H](C1)c1ccc(cc1)[C@H](C(=O)O)C

InChI 1/C15H19NO3/c1-10(15(17)18)11-5-7-12(8-6-11)13-3-2-4-14(9-13)16-19/h5-8,10,13-14H,2-4,9H2,1H3,(H,17,18)/p-1/fC15H18NO3/q-1

InChI_3D 1S/C15H19NO3/c1-10(15(17)18)11-5-7-12(8-6-11)13-3-2-4-14(9-13)16-19/h5-8,10,13-14H,2-4,9H2,1H3,(H,17,18)/t10-,13-,14+/m1/s1

AuxInfo 1/1/N:14,11,12,9,3,4,1,2,10,15,6,5,13,7,8,16,17,18,19/E:(5,6)(7,8)(17,18)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCNOO-OHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s7;s9;s11;s5s10s12;;s6s8s14;s7;d8;s8;d16;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.6382,-2.3481,0;0,4.7604,0;-1.2953,-3.2875,0;-.9906,-1.5794,0;-.3113,-3.466,0;.3363,-2.6972,0;0,-1.75,0;-1,3.7604,0;0,3.7604,0;-3.1538,-3.2231,0;.866,5.2604,0;-.866,5.2604,0;-4.0198,-2.723,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9592,-1.9648,0;-1.2968,-3.7875,0;-1.7878,-3.3738,0;-1.4236,-1.3294,0;-.8205,-1.1092,0;.121,-3.7172,0;-.4841,-3.9351,0;.7708,-2.4498,0;.6562,-3.0815,0;.4927,-1.6651,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;.5,3.7604,0;

Duplicates ChEBI48521_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48521_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48521_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48521_s0_t1.sdf

Formula	C₁₅H₁₈NO₃
MW	260.31
InChIKey	LGLIUHRLELQCSP-KSNIBYSDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	3.6673
PSA	66.73
MR	74.4188
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.69305
PM7_Total_Energy_ev	-3157.85671
PM7_Electronic_Energy_ev	-20947.14216
PM7_Dipole_Debye	21.29085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.605
PM7_LUMO_Energy_ev	1.059
PM7_COSMO_Area_square_ang	290.58
PM7_COSMO_Volue_cubic_ang	322.18
PM7_Electron_Affinity_ev	-1.059
PM7_Ionization_Energy_ev	4.605
PM7_Energy_Gap_ev	5.664
PM7_Global_Hardness_ev	2.832
PM7_Global_Softness_ev	0.3531073446327684
PM7_Chemical_Potential_ev	-1.773
PM7_Electronigativity_ev	1.773
PM7_Back_Donation_Energy_ev	-0.708
PM7_Electrophilicity_ev	0.5550015889830509
OPENEYE_Name	(2~{R})-2-[4-[(1~{R},3~{S})-3-nitrosocyclohexyl]phenyl]propanoate
SMILES	c1cc(ccc1C2CC(CCC2)N=O)C(C(=O)[O-])C
Canonical_SMILES	O=N[C@H]1CCC[C@H](C1)c1ccc(cc1)[C@H](C(=O)O)C
InChI	1/C15H19NO3/c1-10(15(17)18)11-5-7-12(8-6-11)13-3-2-4-14(9-13)16-19/h5-8,10,13-14H,2-4,9H2,1H3,(H,17,18)/p-1/fC15H18NO3/q-1
InChI_3D	1S/C15H19NO3/c1-10(15(17)18)11-5-7-12(8-6-11)13-3-2-4-14(9-13)16-19/h5-8,10,13-14H,2-4,9H2,1H3,(H,17,18)/t10-,13-,14+/m1/s1
AuxInfo	1/1/N:14,11,12,9,3,4,1,2,10,15,6,5,13,7,8,16,17,18,19/E:(5,6)(7,8)(17,18)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCNOO-OHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s7;s9;s11;s5s10s12;;s6s8s14;s7;d8;s8;d16;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.6382,-2.3481,0;0,4.7604,0;-1.2953,-3.2875,0;-.9906,-1.5794,0;-.3113,-3.466,0;.3363,-2.6972,0;0,-1.75,0;-1,3.7604,0;0,3.7604,0;-3.1538,-3.2231,0;.866,5.2604,0;-.866,5.2604,0;-4.0198,-2.723,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9592,-1.9648,0;-1.2968,-3.7875,0;-1.7878,-3.3738,0;-1.4236,-1.3294,0;-.8205,-1.1092,0;.121,-3.7172,0;-.4841,-3.9351,0;.7708,-2.4498,0;.6562,-3.0815,0;.4927,-1.6651,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;.5,3.7604,0;
Duplicates	ChEBI48521_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48521_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48521_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48521_s0_t1.sdf