CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193054_p7 (2535515)

Formula C₁₇H₂₃N₂O₄

MW 319.38

InChIKey RUKVWXAKAVGEQB-MJSGOKFNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 1.833

PSA 52.44

MR 92.6057

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.85066

PM7_Total_Energy_ev -3944.86284

PM7_Electronic_Energy_ev -30364.84997

PM7_Dipole_Debye 13.23856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.415

PM7_LUMO_Energy_ev -4.133

PM7_COSMO_Area_square_ang 332.65

PM7_COSMO_Volue_cubic_ang 379.49

PM7_Electron_Affinity_ev 4.133

PM7_Ionization_Energy_ev 11.415

PM7_Energy_Gap_ev 7.282

PM7_Global_Hardness_ev 3.641

PM7_Global_Softness_ev 0.274649821477616

PM7_Chemical_Potential_ev -7.774

PM7_Electronigativity_ev 7.774

PM7_Back_Donation_Energy_ev -0.91025

PM7_Electrophilicity_ev 8.299241417193079

OPENEYE_Name 3-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-1-ium-3-yl]oxazolidin-2-one

SMILES c1ccc2c(c1)OCC(O2)C[NH+]3CCCC(C3)N4C(=O)OCC4

Canonical_SMILES O=C1OCCN1[C@H]1CCC[N@H+](C1)C[C@H]1COc2c(O1)cccc2

InChI 1/C17H22N2O4/c20-17-19(8-9-21-17)13-4-3-7-18(10-13)11-14-12-22-15-5-1-2-6-16(15)23-14/h1-2,5-6,13-14H,3-4,7-12H2/p+1/fC17H23N2O4/h18H/q+1

InChI_3D 1S/C17H22N2O4/c20-17-19(8-9-21-17)13-4-3-7-18(10-13)11-14-12-22-15-5-1-2-6-16(15)23-14/h1-2,5-6,13-14H,3-4,7-12H2/p+1/t13-,14-/m0/s1

AuxInfo 1/1/N:1,2,8,9,3,4,10,11,13,12,17,14,15,16,5,6,7,19,18,20,23,21,22/F:m/rA:46cCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;;s11;;s9s12;s14;s16;s7s11s15;s10s12s17;d7;s5s14;s6s16;s7s13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s19;/rC:-5.8628,4.4324,0;-5.5165,3.4883,0;-5.2229,5.2081,0;-4.5302,3.3198,0;-4.2333,5.0303,0;-3.8857,4.0866,0;3.0301,1.7001,0;-.8675,.4975,0;;-.8675,1.5027,0;3.3101,.1026,0;.8675,1.5027,0;4.1928,.5725,0;-2.6026,5.6308,0;.8675,.4975,0;-2.255,4.6871,0;-1.1275,3.3488,0;2.5912,.7997,0;0,2.0104,0;2.5614,2.5834,0;-3.5953,5.804,0;-2.9001,3.9167,0;4.0246,1.5585,0;-6.3557,4.5166,0;-5.8363,3.104,0;-5.3952,5.6775,0;-4.3582,2.8504,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;2.9267,-.2184,0;3.5895,-.312,0;1.0404,1.9719,0;1.3597,1.4149,0;4.3794,.1087,0;4.6739,.7087,0;-2.6039,6.1308,0;-2.1105,5.7192,0;1.0376,.0273,0;-1.8227,4.9384,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL5193054_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193054_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193054_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193054_p7.sdf

Formula	C₁₇H₂₃N₂O₄
MW	319.38
InChIKey	RUKVWXAKAVGEQB-MJSGOKFNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	1.833
PSA	52.44
MR	92.6057
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.85066
PM7_Total_Energy_ev	-3944.86284
PM7_Electronic_Energy_ev	-30364.84997
PM7_Dipole_Debye	13.23856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.415
PM7_LUMO_Energy_ev	-4.133
PM7_COSMO_Area_square_ang	332.65
PM7_COSMO_Volue_cubic_ang	379.49
PM7_Electron_Affinity_ev	4.133
PM7_Ionization_Energy_ev	11.415
PM7_Energy_Gap_ev	7.282
PM7_Global_Hardness_ev	3.641
PM7_Global_Softness_ev	0.274649821477616
PM7_Chemical_Potential_ev	-7.774
PM7_Electronigativity_ev	7.774
PM7_Back_Donation_Energy_ev	-0.91025
PM7_Electrophilicity_ev	8.299241417193079
OPENEYE_Name	3-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-1-ium-3-yl]oxazolidin-2-one
SMILES	c1ccc2c(c1)OCC(O2)C[NH+]3CCCC(C3)N4C(=O)OCC4
Canonical_SMILES	O=C1OCCN1[C@H]1CCC[N@H+](C1)C[C@H]1COc2c(O1)cccc2
InChI	1/C17H22N2O4/c20-17-19(8-9-21-17)13-4-3-7-18(10-13)11-14-12-22-15-5-1-2-6-16(15)23-14/h1-2,5-6,13-14H,3-4,7-12H2/p+1/fC17H23N2O4/h18H/q+1
InChI_3D	1S/C17H22N2O4/c20-17-19(8-9-21-17)13-4-3-7-18(10-13)11-14-12-22-15-5-1-2-6-16(15)23-14/h1-2,5-6,13-14H,3-4,7-12H2/p+1/t13-,14-/m0/s1
AuxInfo	1/1/N:1,2,8,9,3,4,10,11,13,12,17,14,15,16,5,6,7,19,18,20,23,21,22/F:m/rA:46cCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;;s11;;s9s12;s14;s16;s7s11s15;s10s12s17;d7;s5s14;s6s16;s7s13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s19;/rC:-5.8628,4.4324,0;-5.5165,3.4883,0;-5.2229,5.2081,0;-4.5302,3.3198,0;-4.2333,5.0303,0;-3.8857,4.0866,0;3.0301,1.7001,0;-.8675,.4975,0;;-.8675,1.5027,0;3.3101,.1026,0;.8675,1.5027,0;4.1928,.5725,0;-2.6026,5.6308,0;.8675,.4975,0;-2.255,4.6871,0;-1.1275,3.3488,0;2.5912,.7997,0;0,2.0104,0;2.5614,2.5834,0;-3.5953,5.804,0;-2.9001,3.9167,0;4.0246,1.5585,0;-6.3557,4.5166,0;-5.8363,3.104,0;-5.3952,5.6775,0;-4.3582,2.8504,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;2.9267,-.2184,0;3.5895,-.312,0;1.0404,1.9719,0;1.3597,1.4149,0;4.3794,.1087,0;4.6739,.7087,0;-2.6039,6.1308,0;-2.1105,5.7192,0;1.0376,.0273,0;-1.8227,4.9384,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL5193054_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193054_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193054_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193054_p7.sdf