CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193015_s0_p0_t0 (2535470)

Formula C₂₂H₂₂N₂O₄

MW 378.43

InChIKey XFNGVDFEFZTDEA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 5.553

PSA 75.27

MR 111.256

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.61965

PM7_Total_Energy_ev -4548.08384

PM7_Electronic_Energy_ev -35621.88861

PM7_Dipole_Debye 5.98747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -1.48

PM7_COSMO_Area_square_ang 400.25

PM7_COSMO_Volue_cubic_ang 452.64

PM7_Electron_Affinity_ev 1.48

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 7.451

PM7_Global_Hardness_ev 3.7255

PM7_Global_Softness_ev 0.2684203462622467

PM7_Chemical_Potential_ev -5.2055

PM7_Electronigativity_ev 5.2055

PM7_Back_Donation_Energy_ev -0.931375

PM7_Electrophilicity_ev 3.636723963226413

OPENEYE_Name (1~{S},2~{R})-2-(4-methoxyphenyl)-1-[[5-(4-nitrophenyl)-2-furyl]methyl]pyrrolidine

SMILES c1cc(ccc1c2ccc(o2)CN3CCCC3c4ccc(cc4)OC)[N+](=O)[O-]

Canonical_SMILES COc1ccc(cc1)[C@H]1CCCN1Cc1ccc(o1)c1ccc(cc1)[N](=O)O

InChI 1/C22H22N2O4/c1-27-19-10-6-16(7-11-19)21-3-2-14-23(21)15-20-12-13-22(28-20)17-4-8-18(9-5-17)24(25)26/h4-13,21H,2-3,14-15H2,1H3

InChI_3D 1S/C22H23N2O4/c1-27-19-10-6-16(7-11-19)21-3-2-14-23(21)15-20-12-13-22(28-20)17-4-8-18(9-5-17)24(25)26/h4-13,21H,2-3,14-15H2,1H3,(H,25,26)/t21-/m1/s1

AuxInfo 1/0/N:21,17,18,1,2,3,4,5,6,7,8,10,9,19,22,12,11,13,14,16,20,15,23,24,25,26,28,27/E:(4,5)(6,7)(8,9)(10,11)(25,26)/CRV:24.5/rA:50cCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s9;s1d2;s3d4;s5d6;s7d8;d9s11;d10;;s17;s17;s12s18;;s16;s19s20s22;s13;s24;d24;s15s16;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;/rC:1.1664,6.8066,0;2.5734,5.7915,0;3.0107,-.7578,0;3.7191,.826,0;1.7545,7.6218,0;3.1616,6.6067,0;3.9283,-1.1682,0;4.6367,.4155,0;-.0062,5.0843,0;-.3128,4.1309,0;1.5789,5.8956,0;2.9108,.2372,0;2.7551,7.5259,0;4.7459,-.5837,0;.9938,5.0846,0;.4977,3.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.7616,-1.9867,0;.4993,2.5426,0;.5008,1.5426,0;3.3402,8.3369,0;2.9304,9.2491,0;4.335,8.2357,0;1.309,4.1351,0;5.6588,-.992,0;.6689,6.8565,0;2.7777,5.3351,0;2.6052,-1.0504,0;3.667,1.3233,0;1.5483,8.0772,0;3.6589,6.5546,0;3.9782,-1.6657,0;5.0409,.7099,0;-.3007,5.4883,0;-.7881,3.9756,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;5.2642,-2.0381,0;6.2589,-1.9353,0;5.813,-2.484,0;.9993,2.5434,0;-.0007,2.5418,0;

Duplicates CHEMBL5193015_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193015_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193015_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193015_s0_p0_t0.sdf

Formula	C₂₂H₂₂N₂O₄
MW	378.43
InChIKey	XFNGVDFEFZTDEA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	5.553
PSA	75.27
MR	111.256
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.61965
PM7_Total_Energy_ev	-4548.08384
PM7_Electronic_Energy_ev	-35621.88861
PM7_Dipole_Debye	5.98747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-1.48
PM7_COSMO_Area_square_ang	400.25
PM7_COSMO_Volue_cubic_ang	452.64
PM7_Electron_Affinity_ev	1.48
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	7.451
PM7_Global_Hardness_ev	3.7255
PM7_Global_Softness_ev	0.2684203462622467
PM7_Chemical_Potential_ev	-5.2055
PM7_Electronigativity_ev	5.2055
PM7_Back_Donation_Energy_ev	-0.931375
PM7_Electrophilicity_ev	3.636723963226413
OPENEYE_Name	(1~{S},2~{R})-2-(4-methoxyphenyl)-1-[[5-(4-nitrophenyl)-2-furyl]methyl]pyrrolidine
SMILES	c1cc(ccc1c2ccc(o2)CN3CCCC3c4ccc(cc4)OC)[N+](=O)[O-]
Canonical_SMILES	COc1ccc(cc1)[C@H]1CCCN1Cc1ccc(o1)c1ccc(cc1)[N](=O)O
InChI	1/C22H22N2O4/c1-27-19-10-6-16(7-11-19)21-3-2-14-23(21)15-20-12-13-22(28-20)17-4-8-18(9-5-17)24(25)26/h4-13,21H,2-3,14-15H2,1H3
InChI_3D	1S/C22H23N2O4/c1-27-19-10-6-16(7-11-19)21-3-2-14-23(21)15-20-12-13-22(28-20)17-4-8-18(9-5-17)24(25)26/h4-13,21H,2-3,14-15H2,1H3,(H,25,26)/t21-/m1/s1
AuxInfo	1/0/N:21,17,18,1,2,3,4,5,6,7,8,10,9,19,22,12,11,13,14,16,20,15,23,24,25,26,28,27/E:(4,5)(6,7)(8,9)(10,11)(25,26)/CRV:24.5/rA:50cCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s9;s1d2;s3d4;s5d6;s7d8;d9s11;d10;;s17;s17;s12s18;;s16;s19s20s22;s13;s24;d24;s15s16;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;/rC:1.1664,6.8066,0;2.5734,5.7915,0;3.0107,-.7578,0;3.7191,.826,0;1.7545,7.6218,0;3.1616,6.6067,0;3.9283,-1.1682,0;4.6367,.4155,0;-.0062,5.0843,0;-.3128,4.1309,0;1.5789,5.8956,0;2.9108,.2372,0;2.7551,7.5259,0;4.7459,-.5837,0;.9938,5.0846,0;.4977,3.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.7616,-1.9867,0;.4993,2.5426,0;.5008,1.5426,0;3.3402,8.3369,0;2.9304,9.2491,0;4.335,8.2357,0;1.309,4.1351,0;5.6588,-.992,0;.6689,6.8565,0;2.7777,5.3351,0;2.6052,-1.0504,0;3.667,1.3233,0;1.5483,8.0772,0;3.6589,6.5546,0;3.9782,-1.6657,0;5.0409,.7099,0;-.3007,5.4883,0;-.7881,3.9756,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;5.2642,-2.0381,0;6.2589,-1.9353,0;5.813,-2.484,0;.9993,2.5434,0;-.0007,2.5418,0;
Duplicates	CHEMBL5193015_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193015_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193015_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193015_s0_p0_t0.sdf