CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193426_t0 (2535924)

Formula C₂₂H₂₁NO₆

MW 395.41

InChIKey OCIPLYCMVXSIDW-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 3.073

PSA 108.99

MR 108.841

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.67126

PM7_Total_Energy_ev -4943.38238

PM7_Electronic_Energy_ev -41880.31364

PM7_Dipole_Debye 9.14409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.321

PM7_LUMO_Energy_ev -1.113

PM7_COSMO_Area_square_ang 367.44

PM7_COSMO_Volue_cubic_ang 446.66

PM7_Electron_Affinity_ev 1.113

PM7_Ionization_Energy_ev 8.321

PM7_Energy_Gap_ev 7.208

PM7_Global_Hardness_ev 3.604

PM7_Global_Softness_ev 0.27746947835738067

PM7_Chemical_Potential_ev -4.717

PM7_Electronigativity_ev 4.717

PM7_Back_Donation_Energy_ev -0.901

PM7_Electrophilicity_ev 3.086860294117647

OPENEYE_Name 2-[(3~{S},14~{S})-12-hydroxy-3-[(1~{R})-1-hydroxyethyl]-14-methyl-10-oxo-15-oxa-2-azapentacyclo[9.7.1.0^{2,6}.0^{7,19}.0^{13,18}]nonadeca-1(18),6,8,11(19),12,16-hexaen-16-yl]acetic acid

SMILES c12c3c(c4c(c1n5c(c2C=CC3=O)CCC5C(C)O)C=C(OC4C)CC(=O)O)O

Canonical_SMILES OC(=O)CC1=Cc2c([C@@H](O1)C)c(O)c1c3c2n2[C@@H](CCc2c3ccc1=O)[C@H](O)C

InChI 1/C22H21NO6/c1-9(24)14-4-5-15-12-3-6-16(25)20-19(12)21(23(14)15)13-7-11(8-17(26)27)29-10(2)18(13)22(20)28/h3,6-7,9-10,14,24,28H,4-5,8H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H21NO6/c1-9(24)14-4-5-15-12-3-6-16(25)20-19(12)21(23(14)15)13-7-11(8-17(26)27)29-10(2)18(13)22(20)28/h3,6-7,9-10,14,24,28H,4-5,8H2,1-2H3,(H,26,27)/t9-,10+,14+/m1/s1

AuxInfo 1/1/N:20,19,9,16,15,11,10,21,22,17,13,3,4,18,8,12,14,5,1,2,6,7,23,29,24,25,28,27,26/E:(26,27)/F:20,19,9,16,15,11,10,21,22,17,13,3,4,18,8,12,14,5,1,2,6,7,23,29,24,28,25,27,26/rA:50cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s1d4;s2d5;d3;s3;s4;d9;s2s11;d10;;s8;s15;s5;s16;s17;;s13s14;s18s20;s6s8s18;d12;d14;s13s17;s7;s14;s22;s9;s10;s11;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s27;s28;s29;/rC:;-.5,.866,0;-.309,-.9511,0;1.5,.866,0;1,1.7321,0;1,0,0;0,1.7321,0;.5,-1.5388,0;-1.2872,-1.159,0;2.5,.866,0;-1.9563,-.4158,0;-1.6473,.5352,0;3,1.732,0;5,1.732,0;.809,-2.4899,0;1.809,-2.4899,0;1.5,2.5981,0;2.118,-1.5388,0;1.8039,4.3215,0;3.4841,-1.1728,0;4,1.732,0;2.618,-.6728,0;1.309,-.9511,0;-2.3164,1.2784,0;5.5,.866,0;2.5,2.5981,0;-.5,2.5981,0;5.5,2.5981,0;3.118,.1932,0;-1.4417,-1.6345,0;2.75,.433,0;-2.4454,-.5198,0;.8613,-2.9872,0;.3199,-2.5939,0;2.2981,-2.5939,0;1.7567,-2.9872,0;1.0302,2.7691,0;2.5748,-1.7422,0;1.3115,4.4083,0;1.8907,4.8139,0;2.2963,4.2347,0;3.9171,-1.4228,0;3.2341,-1.6058,0;3.7341,-.7398,0;4,2.232,0;4,1.232,0;2.185,-.4228,0;-1,2.5981,0;6,2.5981,0;3.618,.1932,0;

Duplicates CHEMBL5193426_t0;CHEMBL5205284_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193426_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193426_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193426_t0.sdf

Formula	C₂₂H₂₁NO₆
MW	395.41
InChIKey	OCIPLYCMVXSIDW-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	3.073
PSA	108.99
MR	108.841
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.67126
PM7_Total_Energy_ev	-4943.38238
PM7_Electronic_Energy_ev	-41880.31364
PM7_Dipole_Debye	9.14409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.321
PM7_LUMO_Energy_ev	-1.113
PM7_COSMO_Area_square_ang	367.44
PM7_COSMO_Volue_cubic_ang	446.66
PM7_Electron_Affinity_ev	1.113
PM7_Ionization_Energy_ev	8.321
PM7_Energy_Gap_ev	7.208
PM7_Global_Hardness_ev	3.604
PM7_Global_Softness_ev	0.27746947835738067
PM7_Chemical_Potential_ev	-4.717
PM7_Electronigativity_ev	4.717
PM7_Back_Donation_Energy_ev	-0.901
PM7_Electrophilicity_ev	3.086860294117647
OPENEYE_Name	2-[(3~{S},14~{S})-12-hydroxy-3-[(1~{R})-1-hydroxyethyl]-14-methyl-10-oxo-15-oxa-2-azapentacyclo[9.7.1.0^{2,6}.0^{7,19}.0^{13,18}]nonadeca-1(18),6,8,11(19),12,16-hexaen-16-yl]acetic acid
SMILES	c12c3c(c4c(c1n5c(c2C=CC3=O)CCC5C(C)O)C=C(OC4C)CC(=O)O)O
Canonical_SMILES	OC(=O)CC1=Cc2c([C@@H](O1)C)c(O)c1c3c2n2[C@@H](CCc2c3ccc1=O)[C@H](O)C
InChI	1/C22H21NO6/c1-9(24)14-4-5-15-12-3-6-16(25)20-19(12)21(23(14)15)13-7-11(8-17(26)27)29-10(2)18(13)22(20)28/h3,6-7,9-10,14,24,28H,4-5,8H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H21NO6/c1-9(24)14-4-5-15-12-3-6-16(25)20-19(12)21(23(14)15)13-7-11(8-17(26)27)29-10(2)18(13)22(20)28/h3,6-7,9-10,14,24,28H,4-5,8H2,1-2H3,(H,26,27)/t9-,10+,14+/m1/s1
AuxInfo	1/1/N:20,19,9,16,15,11,10,21,22,17,13,3,4,18,8,12,14,5,1,2,6,7,23,29,24,25,28,27,26/E:(26,27)/F:20,19,9,16,15,11,10,21,22,17,13,3,4,18,8,12,14,5,1,2,6,7,23,29,24,28,25,27,26/rA:50cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s1d4;s2d5;d3;s3;s4;d9;s2s11;d10;;s8;s15;s5;s16;s17;;s13s14;s18s20;s6s8s18;d12;d14;s13s17;s7;s14;s22;s9;s10;s11;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s27;s28;s29;/rC:;-.5,.866,0;-.309,-.9511,0;1.5,.866,0;1,1.7321,0;1,0,0;0,1.7321,0;.5,-1.5388,0;-1.2872,-1.159,0;2.5,.866,0;-1.9563,-.4158,0;-1.6473,.5352,0;3,1.732,0;5,1.732,0;.809,-2.4899,0;1.809,-2.4899,0;1.5,2.5981,0;2.118,-1.5388,0;1.8039,4.3215,0;3.4841,-1.1728,0;4,1.732,0;2.618,-.6728,0;1.309,-.9511,0;-2.3164,1.2784,0;5.5,.866,0;2.5,2.5981,0;-.5,2.5981,0;5.5,2.5981,0;3.118,.1932,0;-1.4417,-1.6345,0;2.75,.433,0;-2.4454,-.5198,0;.8613,-2.9872,0;.3199,-2.5939,0;2.2981,-2.5939,0;1.7567,-2.9872,0;1.0302,2.7691,0;2.5748,-1.7422,0;1.3115,4.4083,0;1.8907,4.8139,0;2.2963,4.2347,0;3.9171,-1.4228,0;3.2341,-1.6058,0;3.7341,-.7398,0;4,2.232,0;4,1.232,0;2.185,-.4228,0;-1,2.5981,0;6,2.5981,0;3.618,.1932,0;
Duplicates	CHEMBL5193426_t0;CHEMBL5205284_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193426_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193426_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193426_t0.sdf