CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105852_t0 (6100)

Formula C₁₇H₁₈N₂O₅

MW 330.34

InChIKey UHUCDGDYRJPTQI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 2.6825

PSA 101.12

MR 88.5363

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.26803

PM7_Total_Energy_ev -4176.8095

PM7_Electronic_Energy_ev -32617.04959

PM7_Dipole_Debye 7.74862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev -1.275

PM7_COSMO_Area_square_ang 313.51

PM7_COSMO_Volue_cubic_ang 378.08

PM7_Electron_Affinity_ev 1.275

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 7.867

PM7_Global_Hardness_ev 3.9335

PM7_Global_Softness_ev 0.25422651582560063

PM7_Chemical_Potential_ev -5.2085

PM7_Electronigativity_ev 5.2085

PM7_Back_Donation_Energy_ev -0.983375

PM7_Electrophilicity_ev 3.448388489894496

OPENEYE_Name 1-[(3~{S},4~{R})-3-hydroxy-2,2,3-trimethyl-6-nitro-chroman-4-yl]pyridin-2-one

SMILES c1cc2c(cc1[N+](=O)[O-])C(C(C(O2)(C)C)(C)O)n3ccccc3=O

Canonical_SMILES O[N](=O)c1ccc2c(c1)[C@@H](n1ccccc1=O)[C@](C(O2)(C)C)(C)O

InChI 1/C17H18N2O5/c1-16(2)17(3,21)15(18-9-5-4-6-14(18)20)12-10-11(19(22)23)7-8-13(12)24-16/h4-10,15,21H,1-3H3

InChI_3D 1S/C17H19N2O5/c1-16(2)17(3,21)15(18-9-5-4-6-14(18)20)12-10-11(19(22)23)7-8-13(12)24-16/h4-10,15,21H,1-3H3,(H,22,23)/t15-,17+/m1/s1

AuxInfo 1/0/N:16,17,15,7,9,8,1,2,10,3,5,4,6,11,12,14,13,18,19,21,24,20,22,23/E:(1,2)(22,23)/CRV:19.5/rA:42cCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s7;d9;s8;s4;s12;s13;s13;s14;s14;s10s11s12;s5;s19;d11;d19;s6s14;s13;s1;s2;s3;s7;s8;s9;s10;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s24;/rC:2.9624,3.2365,0;2.6263,4.1845,0;1.3297,2.6465,0;.9861,3.5856,0;2.3142,2.4676,0;1.6341,4.3564,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,3.7604,0;-.3458,4.7054,0;.3023,5.4761,0;-1.8606,3.8292,0;.9002,7.1208,0;-1.213,6.3516,0;0,2.0104,0;2.6527,1.5266,0;2.007,.763,0;-1.735,2.0001,0;3.6368,1.3493,0;1.2962,5.302,0;-.9885,5.4715,0;3.4543,3.1471,0;2.9487,4.5666,0;1.0076,2.264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-.4923,3.6731,0;-2.111,4.262,0;-2.2934,3.5788,0;-1.6103,3.3963,0;.4303,7.2917,0;1.3701,6.95,0;1.071,7.5907,0;-1.4631,5.9187,0;-.9629,6.7846,0;-1.6459,6.6018,0;-1.4809,5.3847,0;

Duplicates CHEMBL105852_t0;CHEMBL105852_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105852_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105852_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105852_t0.sdf

Formula	C₁₇H₁₈N₂O₅
MW	330.34
InChIKey	UHUCDGDYRJPTQI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	2.6825
PSA	101.12
MR	88.5363
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.26803
PM7_Total_Energy_ev	-4176.8095
PM7_Electronic_Energy_ev	-32617.04959
PM7_Dipole_Debye	7.74862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	-1.275
PM7_COSMO_Area_square_ang	313.51
PM7_COSMO_Volue_cubic_ang	378.08
PM7_Electron_Affinity_ev	1.275
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	7.867
PM7_Global_Hardness_ev	3.9335
PM7_Global_Softness_ev	0.25422651582560063
PM7_Chemical_Potential_ev	-5.2085
PM7_Electronigativity_ev	5.2085
PM7_Back_Donation_Energy_ev	-0.983375
PM7_Electrophilicity_ev	3.448388489894496
OPENEYE_Name	1-[(3~{S},4~{R})-3-hydroxy-2,2,3-trimethyl-6-nitro-chroman-4-yl]pyridin-2-one
SMILES	c1cc2c(cc1[N+](=O)[O-])C(C(C(O2)(C)C)(C)O)n3ccccc3=O
Canonical_SMILES	O[N](=O)c1ccc2c(c1)[C@@H](n1ccccc1=O)[C@](C(O2)(C)C)(C)O
InChI	1/C17H18N2O5/c1-16(2)17(3,21)15(18-9-5-4-6-14(18)20)12-10-11(19(22)23)7-8-13(12)24-16/h4-10,15,21H,1-3H3
InChI_3D	1S/C17H19N2O5/c1-16(2)17(3,21)15(18-9-5-4-6-14(18)20)12-10-11(19(22)23)7-8-13(12)24-16/h4-10,15,21H,1-3H3,(H,22,23)/t15-,17+/m1/s1
AuxInfo	1/0/N:16,17,15,7,9,8,1,2,10,3,5,4,6,11,12,14,13,18,19,21,24,20,22,23/E:(1,2)(22,23)/CRV:19.5/rA:42cCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s7;d9;s8;s4;s12;s13;s13;s14;s14;s10s11s12;s5;s19;d11;d19;s6s14;s13;s1;s2;s3;s7;s8;s9;s10;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s24;/rC:2.9624,3.2365,0;2.6263,4.1845,0;1.3297,2.6465,0;.9861,3.5856,0;2.3142,2.4676,0;1.6341,4.3564,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,3.7604,0;-.3458,4.7054,0;.3023,5.4761,0;-1.8606,3.8292,0;.9002,7.1208,0;-1.213,6.3516,0;0,2.0104,0;2.6527,1.5266,0;2.007,.763,0;-1.735,2.0001,0;3.6368,1.3493,0;1.2962,5.302,0;-.9885,5.4715,0;3.4543,3.1471,0;2.9487,4.5666,0;1.0076,2.264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-.4923,3.6731,0;-2.111,4.262,0;-2.2934,3.5788,0;-1.6103,3.3963,0;.4303,7.2917,0;1.3701,6.95,0;1.071,7.5907,0;-1.4631,5.9187,0;-.9629,6.7846,0;-1.6459,6.6018,0;-1.4809,5.3847,0;
Duplicates	CHEMBL105852_t0;CHEMBL105852_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105852_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105852_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105852_t0.sdf