CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101983_t1 (2133)

Formula C₁₄H₁₈NO₅

MW 280.3

InChIKey RKUHMVFYIHXPLT-IBDBLQDZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.4773

PSA 91.92

MR 71.9498

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.7997

PM7_Total_Energy_ev -3626.35117

PM7_Electronic_Energy_ev -26143.41406

PM7_Dipole_Debye 7.53584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.964

PM7_LUMO_Energy_ev 4.161

PM7_COSMO_Area_square_ang 281.87

PM7_COSMO_Volue_cubic_ang 325.27

PM7_Electron_Affinity_ev -4.161

PM7_Ionization_Energy_ev 4.964

PM7_Energy_Gap_ev 9.125

PM7_Global_Hardness_ev 4.5625

PM7_Global_Softness_ev 0.2191780821917808

PM7_Chemical_Potential_ev -0.4015

PM7_Electronigativity_ev 0.4015

PM7_Back_Donation_Energy_ev -1.140625

PM7_Electrophilicity_ev 0.017666

OPENEYE_Name (2~{S})-2-[(4~{S},7~{R})-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-4-methyl-pentanoate

SMILES c1(c2c(c(n1C(C(=O)[O-])CC(C)C)O)C3CCC2O3)O

Canonical_SMILES CC(C[C@H](n1c(O)c2c(c1O)[C@@H]1O[C@H]2CC1)C(=O)O)C

InChI 1/C14H19NO5/c1-6(2)5-7(14(18)19)15-12(16)10-8-3-4-9(20-8)11(10)13(15)17/h6-9,16-17H,3-5H2,1-2H3,(H,18,19)/p-1/fC14H18NO5/q-1

InChI_3D 1S/C14H19NO5/c1-6(2)5-7(14(18)19)15-12(16)10-8-3-4-9(20-8)11(10)13(15)17/h6-9,16-17H,3-5H2,1-2H3,(H,18,19)/t7-,8-,9+/m0/s1

AuxInfo 1/1/N:10,11,4,5,12,14,13,8,9,6,7,1,2,3,15,16,17,18,20,19/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:38cCCCCCCCCCCCCCCNOOOOO-HHHHHHHHHHHHHHHHHH/rB:;;;s4;d1;d2s6;s4s6;s5s7;;;;s3s12;s10s11s12;s1s2s13;s1;s2;d3;s8s9;s3;s4;s4;s5;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s16;s17;/rC:-.5982,-.8144,0;-.5899,.8205,0;2.75,-.014,0;-3.2852,-.4992,0;-3.2856,.5069,0;-1.5469,-.4983,0;-1.5474,.5076,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;2.7602,1.986,0;1.7653,2.991,0;1.7551,.9911,0;1.75,-.0089,0;1.7602,1.9911,0;;-.2952,-1.7674,0;-.2793,1.771,0;3.2455,-.8826,0;-2.9659,-.0171,0;3.2544,.8494,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-3.778,.4203,0;-3.4559,.977,0;-2.4272,-1.5122,0;-2.4134,1.5074,0;2.7576,1.486,0;2.7627,2.486,0;3.2602,1.9834,0;2.2653,2.9885,0;1.2653,2.9936,0;1.7678,3.491,0;2.2551,.9885,0;1.2551,.9936,0;1.7474,-.5089,0;1.2602,1.9936,0;-.6321,-2.1368,0;-.6133,2.1432,0;

Duplicates CHEMBL101983_t1;CHEMBL408609_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101983_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101983_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101983_t1.sdf

Formula	C₁₄H₁₈NO₅
MW	280.3
InChIKey	RKUHMVFYIHXPLT-IBDBLQDZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.4773
PSA	91.92
MR	71.9498
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.7997
PM7_Total_Energy_ev	-3626.35117
PM7_Electronic_Energy_ev	-26143.41406
PM7_Dipole_Debye	7.53584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.964
PM7_LUMO_Energy_ev	4.161
PM7_COSMO_Area_square_ang	281.87
PM7_COSMO_Volue_cubic_ang	325.27
PM7_Electron_Affinity_ev	-4.161
PM7_Ionization_Energy_ev	4.964
PM7_Energy_Gap_ev	9.125
PM7_Global_Hardness_ev	4.5625
PM7_Global_Softness_ev	0.2191780821917808
PM7_Chemical_Potential_ev	-0.4015
PM7_Electronigativity_ev	0.4015
PM7_Back_Donation_Energy_ev	-1.140625
PM7_Electrophilicity_ev	0.017666
OPENEYE_Name	(2~{S})-2-[(4~{S},7~{R})-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-4-methyl-pentanoate
SMILES	c1(c2c(c(n1C(C(=O)[O-])CC(C)C)O)C3CCC2O3)O
Canonical_SMILES	CC(C[C@H](n1c(O)c2c(c1O)[C@@H]1O[C@H]2CC1)C(=O)O)C
InChI	1/C14H19NO5/c1-6(2)5-7(14(18)19)15-12(16)10-8-3-4-9(20-8)11(10)13(15)17/h6-9,16-17H,3-5H2,1-2H3,(H,18,19)/p-1/fC14H18NO5/q-1
InChI_3D	1S/C14H19NO5/c1-6(2)5-7(14(18)19)15-12(16)10-8-3-4-9(20-8)11(10)13(15)17/h6-9,16-17H,3-5H2,1-2H3,(H,18,19)/t7-,8-,9+/m0/s1
AuxInfo	1/1/N:10,11,4,5,12,14,13,8,9,6,7,1,2,3,15,16,17,18,20,19/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:38cCCCCCCCCCCCCCCNOOOOO-HHHHHHHHHHHHHHHHHH/rB:;;;s4;d1;d2s6;s4s6;s5s7;;;;s3s12;s10s11s12;s1s2s13;s1;s2;d3;s8s9;s3;s4;s4;s5;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s16;s17;/rC:-.5982,-.8144,0;-.5899,.8205,0;2.75,-.014,0;-3.2852,-.4992,0;-3.2856,.5069,0;-1.5469,-.4983,0;-1.5474,.5076,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;2.7602,1.986,0;1.7653,2.991,0;1.7551,.9911,0;1.75,-.0089,0;1.7602,1.9911,0;;-.2952,-1.7674,0;-.2793,1.771,0;3.2455,-.8826,0;-2.9659,-.0171,0;3.2544,.8494,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-3.778,.4203,0;-3.4559,.977,0;-2.4272,-1.5122,0;-2.4134,1.5074,0;2.7576,1.486,0;2.7627,2.486,0;3.2602,1.9834,0;2.2653,2.9885,0;1.2653,2.9936,0;1.7678,3.491,0;2.2551,.9885,0;1.2551,.9936,0;1.7474,-.5089,0;1.2602,1.9936,0;-.6321,-2.1368,0;-.6133,2.1432,0;
Duplicates	CHEMBL101983_t1;CHEMBL408609_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101983_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101983_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101983_t1.sdf