CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192681_p0_t0 (106250)

Formula C₂₃H₂₃N₃O₂

MW 373.45

InChIKey AVLMMDWEIUEKEK-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 4.1302

PSA 76.42

MR 121.701

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.95383

PM7_Total_Energy_ev -4283.75483

PM7_Electronic_Energy_ev -39081.74968

PM7_Dipole_Debye 4.0993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.359

PM7_LUMO_Energy_ev -0.818

PM7_COSMO_Area_square_ang 356.71

PM7_COSMO_Volue_cubic_ang 447.54

PM7_Electron_Affinity_ev 0.818

PM7_Ionization_Energy_ev 8.359

PM7_Energy_Gap_ev 7.541

PM7_Global_Hardness_ev 3.7705

PM7_Global_Softness_ev 0.2652168147460549

PM7_Chemical_Potential_ev -4.5885

PM7_Electronigativity_ev 4.5885

PM7_Back_Donation_Energy_ev -0.942625

PM7_Electrophilicity_ev 2.7919814679750696

OPENEYE_Name (2~{R},10~{S},12~{R})-10-(1,1-dimethylallyl)-21-oxo-1,3-diaza-14-azoniapentacyclo[10.9.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-4,6,8,13,15,17,19-heptaen-13-olate

SMILES c1ccc2c(c1)C(=O)N3C(C(=[NH+]2)[O-])CC4(C3Nc5c4cccc5)C(C=C)(C)C

Canonical_SMILES C=CC([C@]12C[C@H]3N([C@H]1Nc1c2cccc1)C(=O)c1c([NH]=C3O)cccc1)(C)C

InChI 1/C23H23N3O2/c1-4-22(2,3)23-13-18-19(27)24-16-11-7-5-9-14(16)20(28)26(18)21(23)25-17-12-8-6-10-15(17)23/h4-12,18,21,25H,1,13H2,2-3H3,(H,24,27)/f/h24H

InChI_3D 1S/C23H24N3O2/c1-4-22(2,3)23-13-18-19(27)24-16-11-7-5-9-14(16)20(28)26(18)21(23)25-17-12-8-6-10-15(17)23/h4-12,18,21,24-25,27H,1,13H2,2-3H3/t18-,21-,23+/m1/s1

AuxInfo 1/1/N:15,21,22,16,1,2,4,3,5,6,8,7,17,9,10,12,11,18,14,13,19,23,20,26,24,25,27,28/E:(2,3)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s9;;;d15;;s14s17;;s10s17s19;;;s16s20s21s22;s11s19;s13s18s19;s12d14;s14;d13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s17;s18;s19;s21;s21;s21;s22;s22;s22;s24;s26;/rC:;7.4178,-1.9031,0;7.4925,-.9059,0;-.5,-.866,0;1,0,0;6.5168,-2.337,0;6.6662,-.3426,0;0,-1.7321,0;1.5,-.866,0;5.6905,-1.7737,0;5.7653,-.7765,0;1,-1.7321,0;2.4888,-.717,0;2.3209,-2.9577,0;4.8182,-5.0247,0;4.7883,-4.0251,0;4.0725,-2.7736,0;3.1472,-2.3944,0;4.1934,-1.1601,0;4.7191,-2.0108,0;6.1647,-4.3501,0;6.4897,-2.9738,0;5.639,-3.4994,0;4.84,-.3972,0;3.2219,-1.3972,0;1.3653,-2.6629,0;2.47,-3.9465,0;2.7836,.2386,0;-.25,.433,0;7.8309,-2.1848,0;7.943,-.689,0;-1,-.866,0;1.25,.433,0;6.4794,-2.8356,0;6.7036,.156,0;-.25,-2.1651,0;4.3929,-5.2875,0;5.2585,-5.2616,0;4.348,-3.7882,0;4.4856,-3.0552,0;3.8355,-3.2139,0;2.7141,-2.1444,0;3.9305,-.7347,0;6.59,-4.0873,0;5.7393,-4.613,0;6.4275,-4.7755,0;6.2268,-2.5484,0;6.7525,-3.3991,0;6.915,-2.7109,0;4.7214,.0885,0;1.0253,-3.0295,0;

Duplicates ChEBI192681_p0_t0;ChEBI192681_p0_t1;ChEBI192681_p7_t1;ChEBI192690_p0_t0;ChEBI192690_p0_t1;ChEBI192690_p7_t1;ChEBI192691_p0_t0;ChEBI192691_p0_t1;ChEBI192691_p7_t1;ChEBI192692_p0_t0;ChEBI192692_p0_t1;ChEBI192692_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192681_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192681_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192681_p0_t0.sdf

Formula	C₂₃H₂₃N₃O₂
MW	373.45
InChIKey	AVLMMDWEIUEKEK-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	4.1302
PSA	76.42
MR	121.701
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.95383
PM7_Total_Energy_ev	-4283.75483
PM7_Electronic_Energy_ev	-39081.74968
PM7_Dipole_Debye	4.0993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.359
PM7_LUMO_Energy_ev	-0.818
PM7_COSMO_Area_square_ang	356.71
PM7_COSMO_Volue_cubic_ang	447.54
PM7_Electron_Affinity_ev	0.818
PM7_Ionization_Energy_ev	8.359
PM7_Energy_Gap_ev	7.541
PM7_Global_Hardness_ev	3.7705
PM7_Global_Softness_ev	0.2652168147460549
PM7_Chemical_Potential_ev	-4.5885
PM7_Electronigativity_ev	4.5885
PM7_Back_Donation_Energy_ev	-0.942625
PM7_Electrophilicity_ev	2.7919814679750696
OPENEYE_Name	(2~{R},10~{S},12~{R})-10-(1,1-dimethylallyl)-21-oxo-1,3-diaza-14-azoniapentacyclo[10.9.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-4,6,8,13,15,17,19-heptaen-13-olate
SMILES	c1ccc2c(c1)C(=O)N3C(C(=[NH+]2)[O-])CC4(C3Nc5c4cccc5)C(C=C)(C)C
Canonical_SMILES	C=CC([C@]12C[C@H]3N([C@H]1Nc1c2cccc1)C(=O)c1c([NH]=C3O)cccc1)(C)C
InChI	1/C23H23N3O2/c1-4-22(2,3)23-13-18-19(27)24-16-11-7-5-9-14(16)20(28)26(18)21(23)25-17-12-8-6-10-15(17)23/h4-12,18,21,25H,1,13H2,2-3H3,(H,24,27)/f/h24H
InChI_3D	1S/C23H24N3O2/c1-4-22(2,3)23-13-18-19(27)24-16-11-7-5-9-14(16)20(28)26(18)21(23)25-17-12-8-6-10-15(17)23/h4-12,18,21,24-25,27H,1,13H2,2-3H3/t18-,21-,23+/m1/s1
AuxInfo	1/1/N:15,21,22,16,1,2,4,3,5,6,8,7,17,9,10,12,11,18,14,13,19,23,20,26,24,25,27,28/E:(2,3)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s9;;;d15;;s14s17;;s10s17s19;;;s16s20s21s22;s11s19;s13s18s19;s12d14;s14;d13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s17;s18;s19;s21;s21;s21;s22;s22;s22;s24;s26;/rC:;7.4178,-1.9031,0;7.4925,-.9059,0;-.5,-.866,0;1,0,0;6.5168,-2.337,0;6.6662,-.3426,0;0,-1.7321,0;1.5,-.866,0;5.6905,-1.7737,0;5.7653,-.7765,0;1,-1.7321,0;2.4888,-.717,0;2.3209,-2.9577,0;4.8182,-5.0247,0;4.7883,-4.0251,0;4.0725,-2.7736,0;3.1472,-2.3944,0;4.1934,-1.1601,0;4.7191,-2.0108,0;6.1647,-4.3501,0;6.4897,-2.9738,0;5.639,-3.4994,0;4.84,-.3972,0;3.2219,-1.3972,0;1.3653,-2.6629,0;2.47,-3.9465,0;2.7836,.2386,0;-.25,.433,0;7.8309,-2.1848,0;7.943,-.689,0;-1,-.866,0;1.25,.433,0;6.4794,-2.8356,0;6.7036,.156,0;-.25,-2.1651,0;4.3929,-5.2875,0;5.2585,-5.2616,0;4.348,-3.7882,0;4.4856,-3.0552,0;3.8355,-3.2139,0;2.7141,-2.1444,0;3.9305,-.7347,0;6.59,-4.0873,0;5.7393,-4.613,0;6.4275,-4.7755,0;6.2268,-2.5484,0;6.7525,-3.3991,0;6.915,-2.7109,0;4.7214,.0885,0;1.0253,-3.0295,0;
Duplicates	ChEBI192681_p0_t0;ChEBI192681_p0_t1;ChEBI192681_p7_t1;ChEBI192690_p0_t0;ChEBI192690_p0_t1;ChEBI192690_p7_t1;ChEBI192691_p0_t0;ChEBI192691_p0_t1;ChEBI192691_p7_t1;ChEBI192692_p0_t0;ChEBI192692_p0_t1;ChEBI192692_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192681_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192681_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192681_p0_t0.sdf