CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189239 (2531300)

Formula C₂₃H₂₂N₂O₅

MW 406.44

InChIKey HWBLQFDZLGBCMQ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.7103

PSA 89.65

MR 114.31

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.24205

PM7_Total_Energy_ev -4970.20839

PM7_Electronic_Energy_ev -42194.43972

PM7_Dipole_Debye 6.26011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.317

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 400.82

PM7_COSMO_Volue_cubic_ang 459.83

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 8.317

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -4.38

PM7_Electronigativity_ev 4.38

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 2.436423672847346

OPENEYE_Name [2-methoxy-4-[(3~{S},4~{S})-5-oxo-2-oxa-6,11-diazatetracyclo[7.5.2.0^{4,15}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraen-3-yl]phenyl] propanoate

SMILES c1cc(c(cc1C2C3c4c5c(c[nH]c5ccc4O2)CCNC3=O)OC)OC(=O)CC

Canonical_SMILES CCC(=O)Oc1ccc(cc1OC)[C@H]1Oc2c3[C@@H]1C(=O)NCCc1c3c(cc2)[nH]c1

InChI 1/C23H22N2O5/c1-3-18(26)29-15-6-4-12(10-17(15)28-2)22-21-20-16(30-22)7-5-14-19(20)13(11-25-14)8-9-24-23(21)27/h4-7,10-11,21-22,25H,3,8-9H2,1-2H3,(H,24,27)/f/h24H

InChI_3D 1S/C23H22N2O5/c1-3-18(26)29-15-6-4-12(10-17(15)28-2)22-21-20-16(30-22)7-5-14-19(20)13(11-25-14)8-9-24-23(21)27/h4-7,10-11,21-22,25H,3,8-9H2,1-2H3,(H,24,27)/t21-,22+/m0/s1

AuxInfo 1/1/N:21,22,23,1,2,4,3,17,18,5,6,8,9,11,13,12,14,16,7,10,19,20,15,25,24,27,26,30,29,28/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1d5;d6s7;s7;s2d7;s3d10;s4;s5d13;;;s9;s17;s10s15;s8s19;;;s16s21;s6s11;s15s18;d15;d16;s12s20;s13s16;s14s22;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;/rC:;2.2633,-3.2698,0;1.5211,-2.5996,0;-.8675,.4975,0;.8675,1.5027,0;4.8242,-2.7954,0;3.4241,-1.9844,0;.8675,.4975,0;4.4188,-1.8813,0;2.682,-1.3142,0;3.2148,-2.9622,0;1.7305,-1.6218,0;-.8675,1.5027,0;0,2.0104,0;3.1753,.417,0;-1.7379,3.0001,0;5.0492,-1.105,0;4.9462,-.1104,0;2.6834,-.3142,0;1.7328,-.0038,0;-3.4729,3.995,0;.866,3.5104,0;-2.6054,3.4976,0;4.0801,-3.4635,0;4.1699,.5201,0;2.6994,1.2965,0;-.8734,3.5027,0;1.1438,-.8119,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;2.1586,-3.7588,0;1.0454,-2.7534,0;-1.3001,.2469,0;1.3012,1.7514,0;5.3131,-2.9001,0;5.5163,-.9265,0;5.3426,-1.51,0;5.1502,.3461,0;5.4399,-.1893,0;3.1451,-.5062,0;1.9368,.4527,0;-3.2242,4.4288,0;-3.7217,3.5613,0;-3.9067,4.2437,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.3567,3.9313,0;-2.8542,3.0638,0;4.1316,-3.9608,0;4.3126,.9993,0;

Duplicates CHEMBL5189239

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189239.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189239.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189239.sdf

Formula	C₂₃H₂₂N₂O₅
MW	406.44
InChIKey	HWBLQFDZLGBCMQ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.7103
PSA	89.65
MR	114.31
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.24205
PM7_Total_Energy_ev	-4970.20839
PM7_Electronic_Energy_ev	-42194.43972
PM7_Dipole_Debye	6.26011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.317
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	400.82
PM7_COSMO_Volue_cubic_ang	459.83
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	8.317
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-4.38
PM7_Electronigativity_ev	4.38
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	2.436423672847346
OPENEYE_Name	[2-methoxy-4-[(3~{S},4~{S})-5-oxo-2-oxa-6,11-diazatetracyclo[7.5.2.0^{4,15}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraen-3-yl]phenyl] propanoate
SMILES	c1cc(c(cc1C2C3c4c5c(c[nH]c5ccc4O2)CCNC3=O)OC)OC(=O)CC
Canonical_SMILES	CCC(=O)Oc1ccc(cc1OC)[C@H]1Oc2c3[C@@H]1C(=O)NCCc1c3c(cc2)[nH]c1
InChI	1/C23H22N2O5/c1-3-18(26)29-15-6-4-12(10-17(15)28-2)22-21-20-16(30-22)7-5-14-19(20)13(11-25-14)8-9-24-23(21)27/h4-7,10-11,21-22,25H,3,8-9H2,1-2H3,(H,24,27)/f/h24H
InChI_3D	1S/C23H22N2O5/c1-3-18(26)29-15-6-4-12(10-17(15)28-2)22-21-20-16(30-22)7-5-14-19(20)13(11-25-14)8-9-24-23(21)27/h4-7,10-11,21-22,25H,3,8-9H2,1-2H3,(H,24,27)/t21-,22+/m0/s1
AuxInfo	1/1/N:21,22,23,1,2,4,3,17,18,5,6,8,9,11,13,12,14,16,7,10,19,20,15,25,24,27,26,30,29,28/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1d5;d6s7;s7;s2d7;s3d10;s4;s5d13;;;s9;s17;s10s15;s8s19;;;s16s21;s6s11;s15s18;d15;d16;s12s20;s13s16;s14s22;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;/rC:;2.2633,-3.2698,0;1.5211,-2.5996,0;-.8675,.4975,0;.8675,1.5027,0;4.8242,-2.7954,0;3.4241,-1.9844,0;.8675,.4975,0;4.4188,-1.8813,0;2.682,-1.3142,0;3.2148,-2.9622,0;1.7305,-1.6218,0;-.8675,1.5027,0;0,2.0104,0;3.1753,.417,0;-1.7379,3.0001,0;5.0492,-1.105,0;4.9462,-.1104,0;2.6834,-.3142,0;1.7328,-.0038,0;-3.4729,3.995,0;.866,3.5104,0;-2.6054,3.4976,0;4.0801,-3.4635,0;4.1699,.5201,0;2.6994,1.2965,0;-.8734,3.5027,0;1.1438,-.8119,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;2.1586,-3.7588,0;1.0454,-2.7534,0;-1.3001,.2469,0;1.3012,1.7514,0;5.3131,-2.9001,0;5.5163,-.9265,0;5.3426,-1.51,0;5.1502,.3461,0;5.4399,-.1893,0;3.1451,-.5062,0;1.9368,.4527,0;-3.2242,4.4288,0;-3.7217,3.5613,0;-3.9067,4.2437,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.3567,3.9313,0;-2.8542,3.0638,0;4.1316,-3.9608,0;4.3126,.9993,0;
Duplicates	CHEMBL5189239
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189239.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189239.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189239.sdf