CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101395_s0_p0_t1 (1470)

Formula C₂₃H₂₁N₃O₅

MW 419.44

InChIKey NMOCHANNDCVFOS-JAFMVTPMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 3.1807

PSA 140.85

MR 120.305

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.0565

PM7_Total_Energy_ev -5140.22968

PM7_Electronic_Energy_ev -43725.58078

PM7_Dipole_Debye 13.34346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.391

PM7_LUMO_Energy_ev -1.412

PM7_COSMO_Area_square_ang 405.16

PM7_COSMO_Volue_cubic_ang 470.3

PM7_Electron_Affinity_ev 1.412

PM7_Ionization_Energy_ev 8.391

PM7_Energy_Gap_ev 6.979

PM7_Global_Hardness_ev 3.4895

PM7_Global_Softness_ev 0.2865740077374982

PM7_Chemical_Potential_ev -4.9015

PM7_Electronigativity_ev 4.9015

PM7_Back_Donation_Energy_ev -0.872375

PM7_Electrophilicity_ev 3.442427604241295

OPENEYE_Name (5~{R},6~{S})-3-[4-[(~{Z})-amino(methyliminio)methyl]dibenzofuran-2-yl]-6-[(1~{R})-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

SMILES c1ccc2c(c1)c3cc(cc(c3o2)C(=[NH+]C)N)C4=C(N5C(=O)C(C5C4)C(C)O)C(=O)[O-]

Canonical_SMILES C/[NH]=C(/c1cc(cc2c1oc1c2cccc1)C1=C(C(=O)O)N2[C@H](C1)[C@H](C2=O)[C@H](O)C)N

InChI 1/C23H21N3O5/c1-10(27)18-16-9-13(19(23(29)30)26(16)22(18)28)11-7-14-12-5-3-4-6-17(12)31-20(14)15(8-11)21(24)25-2/h3-8,10,16,18,27H,9H2,1-2H3,(H2,24,25)(H,29,30)/f/h25H,24H2

InChI_3D 1S/C23H22N3O5/c1-10(27)18-16-9-13(19(23(29)30)26(16)22(18)28)11-7-14-12-5-3-4-6-17(12)31-20(14)15(8-11)21(24)25-2/h3-8,10,16,18,25,27H,9,24H2,1-2H3,(H,29,30)/b25-21-/t10-,16-,18-/m1/s1

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,18,23,9,7,13,8,10,20,11,19,14,12,16,15,17,25,26,24,31,28,27,29,30/E:(29,30)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;s5d6;s6;d4s7;s8d10;s9;d13;;s10;s14;s13;s15;s18s19;;;s19s21;s14s15s20;s16;w16s22;s17;d15;d17;s11s12;s23;s1;s2;s3;s4;s5;s6;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s25;s25;s26;s31;/rC:3.8788,-3.2164,0;4.8001,-2.8113,0;3.0644,-2.6215,0;4.9071,-1.8113,0;1.507,-.8758,0;1.5076,.876,0;3.1787,-1.6244,0;2.514,-.8773,0;1,-.0001,0;2.5222,.8765,0;4.1001,-1.2192,0;3.0217,-.0011,0;;-.5881,-.8091,0;-2.5392,-.4999,0;3.0247,1.7411,0;-.0476,-2.4735,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;-4.5392,.5002,0;3.0297,3.4732,0;-3.5392,.5002,0;-1.5392,-.4999,0;4.0247,1.7382,0;2.5272,2.6086,0;.9305,-2.6816,0;-3.2463,-1.207,0;-.7169,-3.2166,0;4.0077,-.22,0;-3.5392,-.4998,0;3.8247,-3.7135,0;5.2037,-3.1065,0;2.6064,-2.8221,0;5.3645,-1.6094,0;1.2569,-1.3088,0;1.2578,1.3092,0;-.7911,1.2659,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.6173,.9941,0;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;3.462,3.2219,0;2.5975,3.7244,0;3.281,3.9054,0;-3.5392,1.0002,0;4.2735,1.3045,0;4.276,2.1705,0;2.0272,2.61,0;-3.9722,-.7498,0;

Duplicates CHEMBL101395_s0_p0_t1;CHEMBL101395_s0_p7_t0;CHEMBL101395_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101395_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101395_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101395_s0_p0_t1.sdf

Formula	C₂₃H₂₁N₃O₅
MW	419.44
InChIKey	NMOCHANNDCVFOS-JAFMVTPMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	3.1807
PSA	140.85
MR	120.305
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.0565
PM7_Total_Energy_ev	-5140.22968
PM7_Electronic_Energy_ev	-43725.58078
PM7_Dipole_Debye	13.34346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.391
PM7_LUMO_Energy_ev	-1.412
PM7_COSMO_Area_square_ang	405.16
PM7_COSMO_Volue_cubic_ang	470.3
PM7_Electron_Affinity_ev	1.412
PM7_Ionization_Energy_ev	8.391
PM7_Energy_Gap_ev	6.979
PM7_Global_Hardness_ev	3.4895
PM7_Global_Softness_ev	0.2865740077374982
PM7_Chemical_Potential_ev	-4.9015
PM7_Electronigativity_ev	4.9015
PM7_Back_Donation_Energy_ev	-0.872375
PM7_Electrophilicity_ev	3.442427604241295
OPENEYE_Name	(5~{R},6~{S})-3-[4-[(~{Z})-amino(methyliminio)methyl]dibenzofuran-2-yl]-6-[(1~{R})-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES	c1ccc2c(c1)c3cc(cc(c3o2)C(=[NH+]C)N)C4=C(N5C(=O)C(C5C4)C(C)O)C(=O)[O-]
Canonical_SMILES	C/[NH]=C(/c1cc(cc2c1oc1c2cccc1)C1=C(C(=O)O)N2[C@H](C1)[C@H](C2=O)[C@H](O)C)N
InChI	1/C23H21N3O5/c1-10(27)18-16-9-13(19(23(29)30)26(16)22(18)28)11-7-14-12-5-3-4-6-17(12)31-20(14)15(8-11)21(24)25-2/h3-8,10,16,18,27H,9H2,1-2H3,(H2,24,25)(H,29,30)/f/h25H,24H2
InChI_3D	1S/C23H22N3O5/c1-10(27)18-16-9-13(19(23(29)30)26(16)22(18)28)11-7-14-12-5-3-4-6-17(12)31-20(14)15(8-11)21(24)25-2/h3-8,10,16,18,25,27H,9,24H2,1-2H3,(H,29,30)/b25-21-/t10-,16-,18-/m1/s1
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,18,23,9,7,13,8,10,20,11,19,14,12,16,15,17,25,26,24,31,28,27,29,30/E:(29,30)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;s5d6;s6;d4s7;s8d10;s9;d13;;s10;s14;s13;s15;s18s19;;;s19s21;s14s15s20;s16;w16s22;s17;d15;d17;s11s12;s23;s1;s2;s3;s4;s5;s6;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s25;s25;s26;s31;/rC:3.8788,-3.2164,0;4.8001,-2.8113,0;3.0644,-2.6215,0;4.9071,-1.8113,0;1.507,-.8758,0;1.5076,.876,0;3.1787,-1.6244,0;2.514,-.8773,0;1,-.0001,0;2.5222,.8765,0;4.1001,-1.2192,0;3.0217,-.0011,0;;-.5881,-.8091,0;-2.5392,-.4999,0;3.0247,1.7411,0;-.0476,-2.4735,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;-4.5392,.5002,0;3.0297,3.4732,0;-3.5392,.5002,0;-1.5392,-.4999,0;4.0247,1.7382,0;2.5272,2.6086,0;.9305,-2.6816,0;-3.2463,-1.207,0;-.7169,-3.2166,0;4.0077,-.22,0;-3.5392,-.4998,0;3.8247,-3.7135,0;5.2037,-3.1065,0;2.6064,-2.8221,0;5.3645,-1.6094,0;1.2569,-1.3088,0;1.2578,1.3092,0;-.7911,1.2659,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.6173,.9941,0;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;3.462,3.2219,0;2.5975,3.7244,0;3.281,3.9054,0;-3.5392,1.0002,0;4.2735,1.3045,0;4.276,2.1705,0;2.0272,2.61,0;-3.9722,-.7498,0;
Duplicates	CHEMBL101395_s0_p0_t1;CHEMBL101395_s0_p7_t0;CHEMBL101395_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101395_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101395_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101395_s0_p0_t1.sdf