CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100556_p7 (577)

Formula C₁₅H₁₉N₄O

MW 271.34

InChIKey CHBZZHCSYZZXOV-AWOVBBNLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 1.7413

PSA 52.22

MR 82.2547

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.24928

PM7_Total_Energy_ev -3131.72478

PM7_Electronic_Energy_ev -23595.69727

PM7_Dipole_Debye 13.02211

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.125

PM7_LUMO_Energy_ev -3.661

PM7_COSMO_Area_square_ang 285.95

PM7_COSMO_Volue_cubic_ang 327.75

PM7_Electron_Affinity_ev 3.661

PM7_Ionization_Energy_ev 12.125

PM7_Energy_Gap_ev 8.464

PM7_Global_Hardness_ev 4.232

PM7_Global_Softness_ev 0.23629489603024575

PM7_Chemical_Potential_ev -7.893

PM7_Electronigativity_ev 7.893

PM7_Back_Donation_Energy_ev -1.058

PM7_Electrophilicity_ev 7.360520912098298

OPENEYE_Name 3-[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,2,3-benzotriazin-4-one

SMILES c1ccc2c(c1)c(=O)n(nn2)C3CC4CCC(C3)[NH+]4C

Canonical_SMILES C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)n1nnc2c(c1=O)cccc2

InChI 1/C15H18N4O/c1-18-10-6-7-11(18)9-12(8-10)19-15(20)13-4-2-3-5-14(13)16-17-19/h2-5,10-12H,6-9H2,1H3/p+1/fC15H19N4O/h18H/q+1

InChI_3D 1S/C15H18N4O/c1-18-10-6-7-11(18)9-12(8-10)19-15(20)13-4-2-3-5-14(13)16-17-19/h2-5,10-12H,6-9H2,1H3/p+1/t10-,11+,12-

AuxInfo 1/1/N:15,1,2,3,4,8,9,10,11,12,13,14,5,6,7,16,17,19,18,20/E:(6,7)(8,9)(10,11)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;;;s8s10;s9s11;s10s11;;s6;d16;s7s14s17;s12s13s15;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s19;/rC:-.0013,1.0057,0;;-.8736,1.5102,0;-.871,-.5011,0;-1.739,1.0035,0;-1.7377,-.0022,0;-2.6069,1.5113,0;-6.8212,4.2555,0;-7.4991,3.5202,0;-4.0633,3.224,0;-4.7572,2.7137,0;-4.9746,4.3437,0;-5.8415,3.5632,0;-4.3423,1.501,0;-5.4924,6.5277,0;-2.6069,-.5,0;-3.4748,-.0022,0;-3.4748,1.0035,0;-4.8275,5.7807,0;-2.6069,2.5113,0;.4316,1.2558,0;.433,-.2501,0;-.8749,2.0102,0;-.8711,-1.0011,0;-7.2646,4.4867,0;-6.7139,4.7438,0;-7.6136,3.0335,0;-7.9407,3.7546,0;-3.7626,3.6234,0;-3.6033,3.0279,0;-5.008,2.2811,0;-5.2482,2.619,0;-4.4956,4.4869,0;-5.9985,3.0884,0;-4.7279,1.1828,0;-5.8658,6.1953,0;-5.1189,6.8601,0;-5.8248,6.9012,0;-4.3518,5.9345,0;

Duplicates CHEMBL100556_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100556_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100556_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100556_p7.sdf

Formula	C₁₅H₁₉N₄O
MW	271.34
InChIKey	CHBZZHCSYZZXOV-AWOVBBNLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	1.7413
PSA	52.22
MR	82.2547
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.24928
PM7_Total_Energy_ev	-3131.72478
PM7_Electronic_Energy_ev	-23595.69727
PM7_Dipole_Debye	13.02211
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.125
PM7_LUMO_Energy_ev	-3.661
PM7_COSMO_Area_square_ang	285.95
PM7_COSMO_Volue_cubic_ang	327.75
PM7_Electron_Affinity_ev	3.661
PM7_Ionization_Energy_ev	12.125
PM7_Energy_Gap_ev	8.464
PM7_Global_Hardness_ev	4.232
PM7_Global_Softness_ev	0.23629489603024575
PM7_Chemical_Potential_ev	-7.893
PM7_Electronigativity_ev	7.893
PM7_Back_Donation_Energy_ev	-1.058
PM7_Electrophilicity_ev	7.360520912098298
OPENEYE_Name	3-[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,2,3-benzotriazin-4-one
SMILES	c1ccc2c(c1)c(=O)n(nn2)C3CC4CCC(C3)[NH+]4C
Canonical_SMILES	C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)n1nnc2c(c1=O)cccc2
InChI	1/C15H18N4O/c1-18-10-6-7-11(18)9-12(8-10)19-15(20)13-4-2-3-5-14(13)16-17-19/h2-5,10-12H,6-9H2,1H3/p+1/fC15H19N4O/h18H/q+1
InChI_3D	1S/C15H18N4O/c1-18-10-6-7-11(18)9-12(8-10)19-15(20)13-4-2-3-5-14(13)16-17-19/h2-5,10-12H,6-9H2,1H3/p+1/t10-,11+,12-
AuxInfo	1/1/N:15,1,2,3,4,8,9,10,11,12,13,14,5,6,7,16,17,19,18,20/E:(6,7)(8,9)(10,11)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;;;s8s10;s9s11;s10s11;;s6;d16;s7s14s17;s12s13s15;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s19;/rC:-.0013,1.0057,0;;-.8736,1.5102,0;-.871,-.5011,0;-1.739,1.0035,0;-1.7377,-.0022,0;-2.6069,1.5113,0;-6.8212,4.2555,0;-7.4991,3.5202,0;-4.0633,3.224,0;-4.7572,2.7137,0;-4.9746,4.3437,0;-5.8415,3.5632,0;-4.3423,1.501,0;-5.4924,6.5277,0;-2.6069,-.5,0;-3.4748,-.0022,0;-3.4748,1.0035,0;-4.8275,5.7807,0;-2.6069,2.5113,0;.4316,1.2558,0;.433,-.2501,0;-.8749,2.0102,0;-.8711,-1.0011,0;-7.2646,4.4867,0;-6.7139,4.7438,0;-7.6136,3.0335,0;-7.9407,3.7546,0;-3.7626,3.6234,0;-3.6033,3.0279,0;-5.008,2.2811,0;-5.2482,2.619,0;-4.4956,4.4869,0;-5.9985,3.0884,0;-4.7279,1.1828,0;-5.8658,6.1953,0;-5.1189,6.8601,0;-5.8248,6.9012,0;-4.3518,5.9345,0;
Duplicates	CHEMBL100556_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100556_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100556_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100556_p7.sdf