CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108382_s0_p7 (8954)

Formula C₁₅H₁₈N₃O₂

MW 272.33

InChIKey XFAXNYFOGIENRV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP -1.0485

PSA 62.1

MR 84.982

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.49173

PM7_Total_Energy_ev -3225.11956

PM7_Electronic_Energy_ev -23813.35068

PM7_Dipole_Debye 5.42069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.525

PM7_LUMO_Energy_ev -6.824

PM7_COSMO_Area_square_ang 289.06

PM7_COSMO_Volue_cubic_ang 330.93

PM7_Electron_Affinity_ev 6.824

PM7_Ionization_Energy_ev 12.525

PM7_Energy_Gap_ev 5.701

PM7_Global_Hardness_ev 2.8505

PM7_Global_Softness_ev 0.35081564637782847

PM7_Chemical_Potential_ev -9.6745

PM7_Electronigativity_ev 9.6745

PM7_Back_Donation_Energy_ev -0.712625

PM7_Electrophilicity_ev 16.41746189265041

OPENEYE_Name (11~{R},12~{S})-12-methyl-11-propyl-4,11-diaza-1-azoniatricyclo[7.4.1.0^{5,14}]tetradeca-1(14),4,6,8-tetraene-2,3-dione

SMILES c1cc2=NC(=O)C(=O)[N+]3=c2c(c1)CN(C(C3)C)CCC

Canonical_SMILES C[C@H]1C[N]2=c3c(CN1CCC)cccc3=NC(=O)C2=O

InChI 1/C15H18N3O2/c1-3-7-17-9-11-5-4-6-12-13(11)18(8-10(17)2)15(20)14(19)16-12/h4-6,10H,3,7-9H2,1-2H3/q+1

InChI_3D 1S/C15H18N3O2/c1-3-7-17-9-11-5-4-6-12-13(11)18(8-10(17)2)15(20)14(19)16-12/h4-6,10H,3,7-9H2,1-2H3/t10-/m0/s1

AuxInfo 1/0/N:13,12,14,1,3,2,15,10,9,11,4,5,6,7,8,17,16,18,19,20/CRV:18+1/rA:38cCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4s5;;s7;s4;;s10;s11;;s13;s14;s9s11s15;d5s7;d6s8s10;d7;d8;s1;s2;s3;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;0,-1.7321,0;1,-1.7321,0;-.247,-3.2957,0;.7418,-3.4448,0;2.4888,-.717,0;2.3209,-2.9577,0;3.1472,-2.3944,0;4.136,-2.2453,0;6.7127,-.0271,0;5.7818,-.3925,0;4.8509,-.7578,0;3.2219,-1.3972,0;-.6123,-2.3648,0;1.3653,-2.6629,0;-.8705,-4.0775,0;1.1072,-4.3756,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;2.3062,-.2515,0;2.902,-.4353,0;2.6874,-3.2978,0;2.0709,-3.3907,0;3.3298,-2.8598,0;4.2105,-2.7397,0;4.0615,-1.7509,0;4.6304,-2.1708,0;6.53,.4383,0;6.8953,-.4926,0;7.1781,.1555,0;5.9645,-.8579,0;5.5991,.073,0;5.0336,-1.2232,0;4.6682,-.2924,0;

Duplicates CHEMBL108382_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108382_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108382_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108382_s0_p7.sdf

Formula	C₁₅H₁₈N₃O₂
MW	272.33
InChIKey	XFAXNYFOGIENRV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	-1.0485
PSA	62.1
MR	84.982
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.49173
PM7_Total_Energy_ev	-3225.11956
PM7_Electronic_Energy_ev	-23813.35068
PM7_Dipole_Debye	5.42069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.525
PM7_LUMO_Energy_ev	-6.824
PM7_COSMO_Area_square_ang	289.06
PM7_COSMO_Volue_cubic_ang	330.93
PM7_Electron_Affinity_ev	6.824
PM7_Ionization_Energy_ev	12.525
PM7_Energy_Gap_ev	5.701
PM7_Global_Hardness_ev	2.8505
PM7_Global_Softness_ev	0.35081564637782847
PM7_Chemical_Potential_ev	-9.6745
PM7_Electronigativity_ev	9.6745
PM7_Back_Donation_Energy_ev	-0.712625
PM7_Electrophilicity_ev	16.41746189265041
OPENEYE_Name	(11~{R},12~{S})-12-methyl-11-propyl-4,11-diaza-1-azoniatricyclo[7.4.1.0^{5,14}]tetradeca-1(14),4,6,8-tetraene-2,3-dione
SMILES	c1cc2=NC(=O)C(=O)[N+]3=c2c(c1)CN(C(C3)C)CCC
Canonical_SMILES	C[C@H]1C[N]2=c3c(CN1CCC)cccc3=NC(=O)C2=O
InChI	1/C15H18N3O2/c1-3-7-17-9-11-5-4-6-12-13(11)18(8-10(17)2)15(20)14(19)16-12/h4-6,10H,3,7-9H2,1-2H3/q+1
InChI_3D	1S/C15H18N3O2/c1-3-7-17-9-11-5-4-6-12-13(11)18(8-10(17)2)15(20)14(19)16-12/h4-6,10H,3,7-9H2,1-2H3/t10-/m0/s1
AuxInfo	1/0/N:13,12,14,1,3,2,15,10,9,11,4,5,6,7,8,17,16,18,19,20/CRV:18+1/rA:38cCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4s5;;s7;s4;;s10;s11;;s13;s14;s9s11s15;d5s7;d6s8s10;d7;d8;s1;s2;s3;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;0,-1.7321,0;1,-1.7321,0;-.247,-3.2957,0;.7418,-3.4448,0;2.4888,-.717,0;2.3209,-2.9577,0;3.1472,-2.3944,0;4.136,-2.2453,0;6.7127,-.0271,0;5.7818,-.3925,0;4.8509,-.7578,0;3.2219,-1.3972,0;-.6123,-2.3648,0;1.3653,-2.6629,0;-.8705,-4.0775,0;1.1072,-4.3756,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;2.3062,-.2515,0;2.902,-.4353,0;2.6874,-3.2978,0;2.0709,-3.3907,0;3.3298,-2.8598,0;4.2105,-2.7397,0;4.0615,-1.7509,0;4.6304,-2.1708,0;6.53,.4383,0;6.8953,-.4926,0;7.1781,.1555,0;5.9645,-.8579,0;5.5991,.073,0;5.0336,-1.2232,0;4.6682,-.2924,0;
Duplicates	CHEMBL108382_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108382_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108382_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108382_s0_p7.sdf