CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15012 (12179)

Formula C₁₂H₁₃N₃O₂

MW 231.25

InChIKey XFVRBYKKGGDPAJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 1.7868

PSA 59.23

MR 65.9235

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.71963

PM7_Total_Energy_ev -2795.46575

PM7_Electronic_Energy_ev -17771.46411

PM7_Dipole_Debye 4.8233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.441

PM7_LUMO_Energy_ev -2.018

PM7_COSMO_Area_square_ang 246.84

PM7_COSMO_Volue_cubic_ang 271.88

PM7_Electron_Affinity_ev 2.018

PM7_Ionization_Energy_ev 9.441

PM7_Energy_Gap_ev 7.423

PM7_Global_Hardness_ev 3.7115

PM7_Global_Softness_ev 0.269432843863667

PM7_Chemical_Potential_ev -5.7295

PM7_Electronigativity_ev 5.7295

PM7_Back_Donation_Energy_ev -0.927875

PM7_Electrophilicity_ev 4.422358918227132

OPENEYE_Name 2,1,3-benzoxadiazol-5-yl(1-piperidyl)methanone

SMILES c1cc2c(cc1C(=O)N3CCCCC3)non2

Canonical_SMILES O=C(c1ccc2c(c1)non2)N1CCCCC1

InChI 1/C12H13N3O2/c16-12(15-6-2-1-3-7-15)9-4-5-10-11(8-9)14-17-13-10/h4-5,8H,1-3,6-7H2

InChI_3D 1S/C12H13N3O2/c16-12(15-6-2-1-3-7-15)9-4-5-10-11(8-9)14-17-13-10/h4-5,8H,1-3,6-7H2

AuxInfo 1/0/N:8,9,10,1,2,11,12,3,4,5,6,7,13,14,15,16,17/E:(2,3)(6,7)/rA:30nCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3s5;s4;;s8;s8;s9;s10;d5;d6;s7s11s12;d7;s13s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-1.5143,-1.8829,0;-1.5101,-4.8933,0;-2.3783,-4.397,0;-.6433,-4.3946,0;-2.3797,-3.3918,0;-.6447,-3.3894,0;2.6938,.311,0;2.6938,-1.3184,0;-1.5129,-2.8829,0;-2.381,-1.3841,0;3.2858,-.5036,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-1.1885,-5.2762,0;-1.8306,-5.2771,0;-2.5477,-4.8675,0;-2.8709,-4.3114,0;-.1509,-4.3076,0;-.4725,-4.8645,0;-2.8718,-3.4803,0;-2.5532,-2.9229,0;-.4725,-2.92,0;-.1523,-3.4765,0;

Duplicates DB15012

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15012.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15012.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15012.sdf

Formula	C₁₂H₁₃N₃O₂
MW	231.25
InChIKey	XFVRBYKKGGDPAJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	1.7868
PSA	59.23
MR	65.9235
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.71963
PM7_Total_Energy_ev	-2795.46575
PM7_Electronic_Energy_ev	-17771.46411
PM7_Dipole_Debye	4.8233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.441
PM7_LUMO_Energy_ev	-2.018
PM7_COSMO_Area_square_ang	246.84
PM7_COSMO_Volue_cubic_ang	271.88
PM7_Electron_Affinity_ev	2.018
PM7_Ionization_Energy_ev	9.441
PM7_Energy_Gap_ev	7.423
PM7_Global_Hardness_ev	3.7115
PM7_Global_Softness_ev	0.269432843863667
PM7_Chemical_Potential_ev	-5.7295
PM7_Electronigativity_ev	5.7295
PM7_Back_Donation_Energy_ev	-0.927875
PM7_Electrophilicity_ev	4.422358918227132
OPENEYE_Name	2,1,3-benzoxadiazol-5-yl(1-piperidyl)methanone
SMILES	c1cc2c(cc1C(=O)N3CCCCC3)non2
Canonical_SMILES	O=C(c1ccc2c(c1)non2)N1CCCCC1
InChI	1/C12H13N3O2/c16-12(15-6-2-1-3-7-15)9-4-5-10-11(8-9)14-17-13-10/h4-5,8H,1-3,6-7H2
InChI_3D	1S/C12H13N3O2/c16-12(15-6-2-1-3-7-15)9-4-5-10-11(8-9)14-17-13-10/h4-5,8H,1-3,6-7H2
AuxInfo	1/0/N:8,9,10,1,2,11,12,3,4,5,6,7,13,14,15,16,17/E:(2,3)(6,7)/rA:30nCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3s5;s4;;s8;s8;s9;s10;d5;d6;s7s11s12;d7;s13s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-1.5143,-1.8829,0;-1.5101,-4.8933,0;-2.3783,-4.397,0;-.6433,-4.3946,0;-2.3797,-3.3918,0;-.6447,-3.3894,0;2.6938,.311,0;2.6938,-1.3184,0;-1.5129,-2.8829,0;-2.381,-1.3841,0;3.2858,-.5036,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-1.1885,-5.2762,0;-1.8306,-5.2771,0;-2.5477,-4.8675,0;-2.8709,-4.3114,0;-.1509,-4.3076,0;-.4725,-4.8645,0;-2.8718,-3.4803,0;-2.5532,-2.9229,0;-.4725,-2.92,0;-.1523,-3.4765,0;
Duplicates	DB15012
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15012.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15012.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15012.sdf