CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194906_p7 (2537561)

Formula C₂₀H₂₄N₅O₄

MW 398.44

InChIKey YRUODYWGISXWRR-CRMQSELCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.7862

PSA 105.82

MR 112.938

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.18793

PM7_Total_Energy_ev -4886.18881

PM7_Electronic_Energy_ev -41121.5071

PM7_Dipole_Debye 5.9599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.044

PM7_LUMO_Energy_ev -3.824

PM7_COSMO_Area_square_ang 390.78

PM7_COSMO_Volue_cubic_ang 450.03

PM7_Electron_Affinity_ev 3.824

PM7_Ionization_Energy_ev 11.044

PM7_Energy_Gap_ev 7.22

PM7_Global_Hardness_ev 3.61

PM7_Global_Softness_ev 0.2770083102493075

PM7_Chemical_Potential_ev -7.434

PM7_Electronigativity_ev 7.434

PM7_Back_Donation_Energy_ev -0.9025

PM7_Electrophilicity_ev 7.654342936288089

OPENEYE_Name (2~{S})-1-[2-[(4~{R})-4-methyl-2-oxo-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-1-ium-9-yl]pyrrolidine-2-carboxamide

SMILES c1cc(cc2c1-c3[nH+]c(cn3CCO2)N4C(=O)OCC4C)N5CCCC5C(=O)N

Canonical_SMILES NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1c2[nH]c(c1)N1[C@H](C)COC1=O

InChI 1/C20H23N5O4/c1-12-11-29-20(27)25(12)17-10-23-7-8-28-16-9-13(4-5-14(16)19(23)22-17)24-6-2-3-15(24)18(21)26/h4-5,9-10,12,15H,2-3,6-8,11H2,1H3,(H2,21,26)/p+1/fC20H24N5O4/h22H,21H2/q+1

InChI_3D 1S/C20H24N5O4/c1-12-11-29-20(27)25(12)17-10-23-7-8-28-16-9-13(4-5-14(16)19(23)22-17)24-6-2-3-15(24)18(21)26/h4-5,9-10,12,15,22H,2-3,6-8,11H2,1H3,(H2,21,26)/t12-,15+/m1/s1

AuxInfo 1/1/N:20,12,13,2,1,15,14,16,3,4,17,19,6,5,18,7,8,11,9,10,25,21,22,23,24,27,26,28,29/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;;s12;;s12;s14;;s11s13;s17;s19;s8d9;s4s9s14;s6s15s18;s8s10s19;s11;d10;d11;s7s16;s10s17;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s25;s25;s21;/rC:1.5339,-4.2774,0;1.3396,-5.2584,0;3.0386,-5.595,0;3.0284,-1.4181,0;2.4806,-3.9553,0;2.0919,-5.9172,0;3.233,-4.6141,0;2.0284,-1.417,0;2.5266,-2.9564,0;1.3131,.9519,0;-.719,-7.7141,0;2.0914,-8.5083,0;1.1087,-8.3151,0;4.3,-2.6366,0;2.5757,-7.6335,0;4.692,-3.5566,0;-.3065,.9519,0;.9863,-7.3211,0;;.1814,-1.7406,0;1.7183,-2.3677,0;3.3363,-2.3695,0;1.8975,-6.8981,0;1.0014,0,0;-1.4007,-6.9825,0;2.2646,1.2597,0;-1.0117,-8.6703,0;4.2171,-4.4367,0;.5007,1.5426,0;1.1578,-3.948,0;.8662,-5.4194,0;3.4147,-5.9244,0;3.3228,-1.0139,0;1.9446,-8.9863,0;2.5516,-8.7038,0;.6087,-8.3236,0;1.0644,-8.8132,0;4.323,-2.1372,0;4.7921,-2.5479,0;2.9848,-7.9209,0;2.9051,-7.2573,0;5.0968,-3.2632,0;5.0681,-3.886,0;-.7634,.7488,0;-.5571,1.3846,0;.824,-6.8482,0;-.4893,-.1031,0;.6787,-1.6888,0;-.3159,-1.7924,0;.2332,-2.2379,0;-1.8879,-7.0948,0;-1.2543,-6.5044,0;1.2426,-2.5216,0;

Duplicates CHEMBL5194906_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194906_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194906_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194906_p7.sdf

Formula	C₂₀H₂₄N₅O₄
MW	398.44
InChIKey	YRUODYWGISXWRR-CRMQSELCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.7862
PSA	105.82
MR	112.938
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.18793
PM7_Total_Energy_ev	-4886.18881
PM7_Electronic_Energy_ev	-41121.5071
PM7_Dipole_Debye	5.9599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.044
PM7_LUMO_Energy_ev	-3.824
PM7_COSMO_Area_square_ang	390.78
PM7_COSMO_Volue_cubic_ang	450.03
PM7_Electron_Affinity_ev	3.824
PM7_Ionization_Energy_ev	11.044
PM7_Energy_Gap_ev	7.22
PM7_Global_Hardness_ev	3.61
PM7_Global_Softness_ev	0.2770083102493075
PM7_Chemical_Potential_ev	-7.434
PM7_Electronigativity_ev	7.434
PM7_Back_Donation_Energy_ev	-0.9025
PM7_Electrophilicity_ev	7.654342936288089
OPENEYE_Name	(2~{S})-1-[2-[(4~{R})-4-methyl-2-oxo-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-1-ium-9-yl]pyrrolidine-2-carboxamide
SMILES	c1cc(cc2c1-c3[nH+]c(cn3CCO2)N4C(=O)OCC4C)N5CCCC5C(=O)N
Canonical_SMILES	NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1c2[nH]c(c1)N1[C@H](C)COC1=O
InChI	1/C20H23N5O4/c1-12-11-29-20(27)25(12)17-10-23-7-8-28-16-9-13(4-5-14(16)19(23)22-17)24-6-2-3-15(24)18(21)26/h4-5,9-10,12,15H,2-3,6-8,11H2,1H3,(H2,21,26)/p+1/fC20H24N5O4/h22H,21H2/q+1
InChI_3D	1S/C20H24N5O4/c1-12-11-29-20(27)25(12)17-10-23-7-8-28-16-9-13(4-5-14(16)19(23)22-17)24-6-2-3-15(24)18(21)26/h4-5,9-10,12,15,22H,2-3,6-8,11H2,1H3,(H2,21,26)/t12-,15+/m1/s1
AuxInfo	1/1/N:20,12,13,2,1,15,14,16,3,4,17,19,6,5,18,7,8,11,9,10,25,21,22,23,24,27,26,28,29/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;;s12;;s12;s14;;s11s13;s17;s19;s8d9;s4s9s14;s6s15s18;s8s10s19;s11;d10;d11;s7s16;s10s17;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s25;s25;s21;/rC:1.5339,-4.2774,0;1.3396,-5.2584,0;3.0386,-5.595,0;3.0284,-1.4181,0;2.4806,-3.9553,0;2.0919,-5.9172,0;3.233,-4.6141,0;2.0284,-1.417,0;2.5266,-2.9564,0;1.3131,.9519,0;-.719,-7.7141,0;2.0914,-8.5083,0;1.1087,-8.3151,0;4.3,-2.6366,0;2.5757,-7.6335,0;4.692,-3.5566,0;-.3065,.9519,0;.9863,-7.3211,0;;.1814,-1.7406,0;1.7183,-2.3677,0;3.3363,-2.3695,0;1.8975,-6.8981,0;1.0014,0,0;-1.4007,-6.9825,0;2.2646,1.2597,0;-1.0117,-8.6703,0;4.2171,-4.4367,0;.5007,1.5426,0;1.1578,-3.948,0;.8662,-5.4194,0;3.4147,-5.9244,0;3.3228,-1.0139,0;1.9446,-8.9863,0;2.5516,-8.7038,0;.6087,-8.3236,0;1.0644,-8.8132,0;4.323,-2.1372,0;4.7921,-2.5479,0;2.9848,-7.9209,0;2.9051,-7.2573,0;5.0968,-3.2632,0;5.0681,-3.886,0;-.7634,.7488,0;-.5571,1.3846,0;.824,-6.8482,0;-.4893,-.1031,0;.6787,-1.6888,0;-.3159,-1.7924,0;.2332,-2.2379,0;-1.8879,-7.0948,0;-1.2543,-6.5044,0;1.2426,-2.5216,0;
Duplicates	CHEMBL5194906_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194906_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194906_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194906_p7.sdf