CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197205_t0 (2540065)

Formula C₁₉H₁₈ClN₃O₅

MW 403.82

InChIKey VGDZAZYPNJUEPW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 3.1167

PSA 91.67

MR 109.194

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.8385

PM7_Total_Energy_ev -4872.35753

PM7_Electronic_Energy_ev -40323.93211

PM7_Dipole_Debye 4.46436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev -1.464

PM7_COSMO_Area_square_ang 360.92

PM7_COSMO_Volue_cubic_ang 451.78

PM7_Electron_Affinity_ev 1.464

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 7.425

PM7_Global_Hardness_ev 3.7125

PM7_Global_Softness_ev 0.26936026936026936

PM7_Chemical_Potential_ev -5.1765

PM7_Electronigativity_ev 5.1765

PM7_Back_Donation_Energy_ev -0.928125

PM7_Electrophilicity_ev 3.608909393939394

OPENEYE_Name (3~{S},4~{R})-3-(4-chlorophenoxy)-1-morpholino-4-(2-nitrophenyl)azetidin-2-one

SMILES c1ccc(c(c1)C2C(C(=O)N2N3CCOCC3)Oc4ccc(cc4)Cl)[N+](=O)[O-]

Canonical_SMILES Clc1ccc(cc1)O[C@@H]1C(=O)N([C@@H]1c1ccccc1[N](=O)O)N1CCOCC1

InChI 1/C19H18ClN3O5/c20-13-5-7-14(8-6-13)28-18-17(15-3-1-2-4-16(15)23(25)26)22(19(18)24)21-9-11-27-12-10-21/h1-8,17-18H,9-12H2

InChI_3D 1S/C19H19ClN3O5/c20-13-5-7-14(8-6-13)28-18-17(15-3-1-2-4-16(15)23(25)26)22(19(18)24)21-9-11-27-12-10-21/h1-8,17-18H,9-12H2,(H,25,26)/t17-,18+/m1/s1

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,14,15,16,17,12,11,9,10,18,19,13,28,21,20,22,24,23,25,26,27/E:(5,6)(7,8)(9,10)(11,12)(25,26)/CRV:23.5/rA:46cCCCCCCCCCCCCCCCCCCCNNN+O-OOOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;;s14;s15;s9;s13s18;s13s18;s14s15s20;s10;s22;d13;d22;s16s17;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:3.2561,-5.1193,0;4.2235,-4.8662,0;2.549,-4.4122,0;4.4865,-3.896,0;-2.7654,-4.4053,0;-2.3163,-2.7294,0;-3.7363,-4.1451,0;-3.2873,-2.4692,0;2.812,-3.442,0;3.7821,-3.179,0;-2.0603,-3.6961,0;-4.0022,-3.1758,0;.1605,-2.2045,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.5745,-2.2045,0;.8675,-2.9116,0;.8675,-1.4975,0;.8675,-.4975,0;4.0438,-2.2138,0;5.0105,-1.9578,0;-.8395,-2.2045,0;3.3388,-1.5046,0;.8675,1.5129,0;-.3699,-4.149,0;-4.9681,-2.9169,0;3.1252,-5.6019,0;4.5755,-5.2213,0;2.0658,-4.5408,0;4.9703,-3.7694,0;-2.6353,-4.888,0;-1.9623,-2.3764,0;-4.0888,-4.4997,0;-3.4153,-1.9859,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9281,-1.851,0;1.2211,-3.2651,0;

Duplicates CHEMBL5197205_t0;CHEMBL5197205_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197205_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197205_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197205_t0.sdf

Formula	C₁₉H₁₈ClN₃O₅
MW	403.82
InChIKey	VGDZAZYPNJUEPW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	3.1167
PSA	91.67
MR	109.194
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.8385
PM7_Total_Energy_ev	-4872.35753
PM7_Electronic_Energy_ev	-40323.93211
PM7_Dipole_Debye	4.46436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	-1.464
PM7_COSMO_Area_square_ang	360.92
PM7_COSMO_Volue_cubic_ang	451.78
PM7_Electron_Affinity_ev	1.464
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	7.425
PM7_Global_Hardness_ev	3.7125
PM7_Global_Softness_ev	0.26936026936026936
PM7_Chemical_Potential_ev	-5.1765
PM7_Electronigativity_ev	5.1765
PM7_Back_Donation_Energy_ev	-0.928125
PM7_Electrophilicity_ev	3.608909393939394
OPENEYE_Name	(3~{S},4~{R})-3-(4-chlorophenoxy)-1-morpholino-4-(2-nitrophenyl)azetidin-2-one
SMILES	c1ccc(c(c1)C2C(C(=O)N2N3CCOCC3)Oc4ccc(cc4)Cl)[N+](=O)[O-]
Canonical_SMILES	Clc1ccc(cc1)O[C@@H]1C(=O)N([C@@H]1c1ccccc1[N](=O)O)N1CCOCC1
InChI	1/C19H18ClN3O5/c20-13-5-7-14(8-6-13)28-18-17(15-3-1-2-4-16(15)23(25)26)22(19(18)24)21-9-11-27-12-10-21/h1-8,17-18H,9-12H2
InChI_3D	1S/C19H19ClN3O5/c20-13-5-7-14(8-6-13)28-18-17(15-3-1-2-4-16(15)23(25)26)22(19(18)24)21-9-11-27-12-10-21/h1-8,17-18H,9-12H2,(H,25,26)/t17-,18+/m1/s1
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,14,15,16,17,12,11,9,10,18,19,13,28,21,20,22,24,23,25,26,27/E:(5,6)(7,8)(9,10)(11,12)(25,26)/CRV:23.5/rA:46cCCCCCCCCCCCCCCCCCCCNNN+O-OOOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;;s14;s15;s9;s13s18;s13s18;s14s15s20;s10;s22;d13;d22;s16s17;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:3.2561,-5.1193,0;4.2235,-4.8662,0;2.549,-4.4122,0;4.4865,-3.896,0;-2.7654,-4.4053,0;-2.3163,-2.7294,0;-3.7363,-4.1451,0;-3.2873,-2.4692,0;2.812,-3.442,0;3.7821,-3.179,0;-2.0603,-3.6961,0;-4.0022,-3.1758,0;.1605,-2.2045,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.5745,-2.2045,0;.8675,-2.9116,0;.8675,-1.4975,0;.8675,-.4975,0;4.0438,-2.2138,0;5.0105,-1.9578,0;-.8395,-2.2045,0;3.3388,-1.5046,0;.8675,1.5129,0;-.3699,-4.149,0;-4.9681,-2.9169,0;3.1252,-5.6019,0;4.5755,-5.2213,0;2.0658,-4.5408,0;4.9703,-3.7694,0;-2.6353,-4.888,0;-1.9623,-2.3764,0;-4.0888,-4.4997,0;-3.4153,-1.9859,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9281,-1.851,0;1.2211,-3.2651,0;
Duplicates	CHEMBL5197205_t0;CHEMBL5197205_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197205_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197205_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197205_t0.sdf