CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180519_p0_t1 (96336)

Formula C₁₈H₂₃N₂O₅

MW 347.39

InChIKey TXCKTIBHURMASQ-RBUVFBNKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 2.4499

PSA 90.12

MR 97.8664

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.56451

PM7_Total_Energy_ev -4359.8093

PM7_Electronic_Energy_ev -35111.80496

PM7_Dipole_Debye 12.29221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.924

PM7_LUMO_Energy_ev -3.845

PM7_COSMO_Area_square_ang 355.24

PM7_COSMO_Volue_cubic_ang 428.47

PM7_Electron_Affinity_ev 3.845

PM7_Ionization_Energy_ev 11.924

PM7_Energy_Gap_ev 8.079

PM7_Global_Hardness_ev 4.0395

PM7_Global_Softness_ev 0.24755539051862854

PM7_Chemical_Potential_ev -7.8845

PM7_Electronigativity_ev 7.8845

PM7_Back_Donation_Energy_ev -1.009875

PM7_Electrophilicity_ev 7.694682541156084

OPENEYE_Name 2-(2,5-dimethoxy-4-nitro-phenyl)ethyl-[(2-methoxyphenyl)methyl]ammonium

SMILES c1ccc(c(c1)C[NH2+]CCc2cc(c(cc2OC)N(=O)=O)OC)OC

Canonical_SMILES COc1cc(N(=O)=O)c(cc1CC[NH2+]Cc1ccccc1OC)OC

InChI 1/C18H22N2O5/c1-23-16-7-5-4-6-14(16)12-19-9-8-13-10-18(25-3)15(20(21)22)11-17(13)24-2/h4-7,10-11,19H,8-9,12H2,1-3H3/p+1/fC18H23N2O5/h19H/q+1

InChI_3D 1S/C18H22N2O5/c1-23-16-7-5-4-6-14(16)12-19-9-8-13-10-18(25-3)15(20(21)22)11-17(13)24-2/h4-7,10-11,19H,8-9,12H2,1-3H3/p+1

AuxInfo 1/1/N:13,15,14,1,2,3,4,16,18,5,6,17,8,7,9,10,12,11,20,19,21,22,23,25,24/E:(21,22)/F:m/E:m/CRV:20.5/rA:48nCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s6;d4s7;s5d9;d6s8;;;;s8;s7;s16;s9;s17s18;d19;d19;s10s13;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;6.0725,3.4822,0;6.0813,5.4873,0;.8675,1.5027,0;5.205,3.9899,0;6.9489,4.9796,0;0,2.0104,0;6.9401,3.9796,0;5.205,4.9951,0;-.866,3.5104,0;7.7972,2.4745,0;4.3478,6.5001,0;4.3375,3.4925,0;1.735,2.0001,0;3.47,2.995,0;7.8186,5.4732,0;2.6025,2.4976,0;7.8259,6.4732,0;8.6809,4.9669,0;0,3.0104,0;7.8031,3.4745,0;4.3419,5.5002,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.0703,2.9822,0;6.0858,5.9873,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;7.2972,2.4775,0;8.2972,2.4716,0;7.7943,1.9745,0;4.8478,6.4972,0;3.8478,6.5031,0;4.3508,7.0001,0;4.5862,3.0587,0;4.0888,3.9262,0;1.9837,1.5664,0;1.4863,2.4339,0;3.7187,2.5613,0;3.2213,3.4288,0;2.3538,2.9313,0;2.8512,2.0638,0;

Duplicates ChEBI180519_p0_t1;ChEBI180519_p7_t0;ChEBI180519_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180519_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180519_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180519_p0_t1.sdf

Formula	C₁₈H₂₃N₂O₅
MW	347.39
InChIKey	TXCKTIBHURMASQ-RBUVFBNKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	2.4499
PSA	90.12
MR	97.8664
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.56451
PM7_Total_Energy_ev	-4359.8093
PM7_Electronic_Energy_ev	-35111.80496
PM7_Dipole_Debye	12.29221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.924
PM7_LUMO_Energy_ev	-3.845
PM7_COSMO_Area_square_ang	355.24
PM7_COSMO_Volue_cubic_ang	428.47
PM7_Electron_Affinity_ev	3.845
PM7_Ionization_Energy_ev	11.924
PM7_Energy_Gap_ev	8.079
PM7_Global_Hardness_ev	4.0395
PM7_Global_Softness_ev	0.24755539051862854
PM7_Chemical_Potential_ev	-7.8845
PM7_Electronigativity_ev	7.8845
PM7_Back_Donation_Energy_ev	-1.009875
PM7_Electrophilicity_ev	7.694682541156084
OPENEYE_Name	2-(2,5-dimethoxy-4-nitro-phenyl)ethyl-[(2-methoxyphenyl)methyl]ammonium
SMILES	c1ccc(c(c1)C[NH2+]CCc2cc(c(cc2OC)N(=O)=O)OC)OC
Canonical_SMILES	COc1cc(N(=O)=O)c(cc1CC[NH2+]Cc1ccccc1OC)OC
InChI	1/C18H22N2O5/c1-23-16-7-5-4-6-14(16)12-19-9-8-13-10-18(25-3)15(20(21)22)11-17(13)24-2/h4-7,10-11,19H,8-9,12H2,1-3H3/p+1/fC18H23N2O5/h19H/q+1
InChI_3D	1S/C18H22N2O5/c1-23-16-7-5-4-6-14(16)12-19-9-8-13-10-18(25-3)15(20(21)22)11-17(13)24-2/h4-7,10-11,19H,8-9,12H2,1-3H3/p+1
AuxInfo	1/1/N:13,15,14,1,2,3,4,16,18,5,6,17,8,7,9,10,12,11,20,19,21,22,23,25,24/E:(21,22)/F:m/E:m/CRV:20.5/rA:48nCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s6;d4s7;s5d9;d6s8;;;;s8;s7;s16;s9;s17s18;d19;d19;s10s13;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;6.0725,3.4822,0;6.0813,5.4873,0;.8675,1.5027,0;5.205,3.9899,0;6.9489,4.9796,0;0,2.0104,0;6.9401,3.9796,0;5.205,4.9951,0;-.866,3.5104,0;7.7972,2.4745,0;4.3478,6.5001,0;4.3375,3.4925,0;1.735,2.0001,0;3.47,2.995,0;7.8186,5.4732,0;2.6025,2.4976,0;7.8259,6.4732,0;8.6809,4.9669,0;0,3.0104,0;7.8031,3.4745,0;4.3419,5.5002,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.0703,2.9822,0;6.0858,5.9873,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;7.2972,2.4775,0;8.2972,2.4716,0;7.7943,1.9745,0;4.8478,6.4972,0;3.8478,6.5031,0;4.3508,7.0001,0;4.5862,3.0587,0;4.0888,3.9262,0;1.9837,1.5664,0;1.4863,2.4339,0;3.7187,2.5613,0;3.2213,3.4288,0;2.3538,2.9313,0;2.8512,2.0638,0;
Duplicates	ChEBI180519_p0_t1;ChEBI180519_p7_t0;ChEBI180519_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180519_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180519_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180519_p0_t1.sdf