CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101395_s0_p0_t0 (1469)

Formula C₂₃H₂₁N₃O₅

MW 419.44

InChIKey NMOCHANNDCVFOS-LMDSNWCANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 7

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 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 2.9665

PSA 126.86

MR 119.342

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.91158

PM7_Total_Energy_ev -5140.92644

PM7_Electronic_Energy_ev -43198.42892

PM7_Dipole_Debye 5.85085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.654

PM7_LUMO_Energy_ev -1.151

PM7_COSMO_Area_square_ang 414.62

PM7_COSMO_Volue_cubic_ang 474.49

PM7_Electron_Affinity_ev 1.151

PM7_Ionization_Energy_ev 8.654

PM7_Energy_Gap_ev 7.503

PM7_Global_Hardness_ev 3.7515

PM7_Global_Softness_ev 0.2665600426496068

PM7_Chemical_Potential_ev -4.9025

PM7_Electronigativity_ev 4.9025

PM7_Back_Donation_Energy_ev -0.937875

PM7_Electrophilicity_ev 3.203319505531121

OPENEYE_Name (5~{R},6~{S})-6-[(1~{R})-1-hydroxyethyl]-3-[4-(~{N}-methylcarbamimidoyl)dibenzofuran-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

SMILES c1ccc2c(c1)c3cc(cc(c3o2)C(=N)NC)C4=C(N5C(=O)C(C5C4)C(C)O)C(=O)O

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

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/h24-25,29H

InChI_3D 1S/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)/t10-,16-,18-/m1/s1

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,18,23,9,7,13,8,10,20,11,19,14,12,16,15,17,24,26,25,31,27,28,30,29/E:(29,30)/F:21,22,1,2,3,4,5,6,18,23,9,7,13,8,10,20,11,19,14,12,16,15,17,24,26,25,31,27,30,28,29/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;s5d6;s6;d4s7;s8d10;s9;d13;;s10;s14;s13;s15;s18s19;;;s19s21;w16;s14s15s20;s16s22;d15;d17;s11s12;s17;s23;s1;s2;s3;s4;s5;s6;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s26;s30;s31;/rC:4.6296,3.2154,0;5.5508,2.8101,0;3.815,2.6206,0;5.6575,1.81,0;2.2572,.8753,0;2.2573,-.8765,0;3.9291,1.6235,0;3.2642,.8766,0;1.75,-.0002,0;3.272,-.8772,0;4.8504,1.2182,0;3.7717,.0003,0;;-.5881,-.8091,0;-2.5392,-.4999,0;3.7743,-1.7419,0;-.2793,-1.7602,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;-4.5392,.5002,0;5.2766,-2.604,0;-3.5392,.5002,0;3.2766,-2.6093,0;-1.5392,-.4999,0;4.7743,-1.7393,0;-3.2463,-1.207,0;-.9485,-2.5032,0;4.7577,.2189,0;.6989,-1.9683,0;-3.5392,-.4998,0;4.5756,3.7125,0;5.9545,3.1052,0;3.3571,2.8213,0;6.1149,1.608,0;2.0072,1.3084,0;2.0074,-1.3096,0;-.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;5.709,-2.3528,0;4.8443,-2.8551,0;5.5278,-3.0363,0;-3.5392,1.0002,0;3.5278,-3.0416,0;5.0232,-1.3056,0;.8533,-2.4439,0;-3.9722,-.7498,0;

Duplicates CHEMBL101395_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101395_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101395_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101395_s0_p0_t0.sdf

Formula	C₂₃H₂₁N₃O₅
MW	419.44
InChIKey	NMOCHANNDCVFOS-LMDSNWCANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	7
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	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	2.9665
PSA	126.86
MR	119.342
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.91158
PM7_Total_Energy_ev	-5140.92644
PM7_Electronic_Energy_ev	-43198.42892
PM7_Dipole_Debye	5.85085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.654
PM7_LUMO_Energy_ev	-1.151
PM7_COSMO_Area_square_ang	414.62
PM7_COSMO_Volue_cubic_ang	474.49
PM7_Electron_Affinity_ev	1.151
PM7_Ionization_Energy_ev	8.654
PM7_Energy_Gap_ev	7.503
PM7_Global_Hardness_ev	3.7515
PM7_Global_Softness_ev	0.2665600426496068
PM7_Chemical_Potential_ev	-4.9025
PM7_Electronigativity_ev	4.9025
PM7_Back_Donation_Energy_ev	-0.937875
PM7_Electrophilicity_ev	3.203319505531121
OPENEYE_Name	(5~{R},6~{S})-6-[(1~{R})-1-hydroxyethyl]-3-[4-(~{N}-methylcarbamimidoyl)dibenzofuran-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	c1ccc2c(c1)c3cc(cc(c3o2)C(=N)NC)C4=C(N5C(=O)C(C5C4)C(C)O)C(=O)O
Canonical_SMILES	CNC(=N)c1cc(cc2c1oc1c2cccc1)C1=C(C(=O)O)N2[C@H](C1)[C@H](C2=O)[C@H](O)C
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/h24-25,29H
InChI_3D	1S/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)/t10-,16-,18-/m1/s1
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,18,23,9,7,13,8,10,20,11,19,14,12,16,15,17,24,26,25,31,27,28,30,29/E:(29,30)/F:21,22,1,2,3,4,5,6,18,23,9,7,13,8,10,20,11,19,14,12,16,15,17,24,26,25,31,27,30,28,29/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;s5d6;s6;d4s7;s8d10;s9;d13;;s10;s14;s13;s15;s18s19;;;s19s21;w16;s14s15s20;s16s22;d15;d17;s11s12;s17;s23;s1;s2;s3;s4;s5;s6;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s26;s30;s31;/rC:4.6296,3.2154,0;5.5508,2.8101,0;3.815,2.6206,0;5.6575,1.81,0;2.2572,.8753,0;2.2573,-.8765,0;3.9291,1.6235,0;3.2642,.8766,0;1.75,-.0002,0;3.272,-.8772,0;4.8504,1.2182,0;3.7717,.0003,0;;-.5881,-.8091,0;-2.5392,-.4999,0;3.7743,-1.7419,0;-.2793,-1.7602,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;-4.5392,.5002,0;5.2766,-2.604,0;-3.5392,.5002,0;3.2766,-2.6093,0;-1.5392,-.4999,0;4.7743,-1.7393,0;-3.2463,-1.207,0;-.9485,-2.5032,0;4.7577,.2189,0;.6989,-1.9683,0;-3.5392,-.4998,0;4.5756,3.7125,0;5.9545,3.1052,0;3.3571,2.8213,0;6.1149,1.608,0;2.0072,1.3084,0;2.0074,-1.3096,0;-.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;5.709,-2.3528,0;4.8443,-2.8551,0;5.5278,-3.0363,0;-3.5392,1.0002,0;3.5278,-3.0416,0;5.0232,-1.3056,0;.8533,-2.4439,0;-3.9722,-.7498,0;
Duplicates	CHEMBL101395_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101395_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101395_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101395_s0_p0_t0.sdf