CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06247 (5749)

Formula C₁₄H₁₅N₃O

MW 241.29

InChIKey ANDGGVOPIJEHOF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 2.1938

PSA 46.09

MR 73.6575

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.94942

PM7_Total_Energy_ev -2775.33122

PM7_Electronic_Energy_ev -18819.50674

PM7_Dipole_Debye 4.25553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.277

PM7_LUMO_Energy_ev -1.635

PM7_COSMO_Area_square_ang 263.26

PM7_COSMO_Volue_cubic_ang 291.29

PM7_Electron_Affinity_ev 1.635

PM7_Ionization_Energy_ev 9.277

PM7_Energy_Gap_ev 7.642

PM7_Global_Hardness_ev 3.821

PM7_Global_Softness_ev 0.26171159382360637

PM7_Chemical_Potential_ev -5.456

PM7_Electronigativity_ev 5.456

PM7_Back_Donation_Energy_ev -0.95525

PM7_Electrophilicity_ev 3.895306987699555

OPENEYE_Name 1-piperidyl(quinoxalin-6-yl)methanone

SMILES c1cc2c(cc1C(=O)N3CCCCC3)nccn2

Canonical_SMILES O=C(c1ccc2c(c1)nccn2)N1CCCCC1

InChI 1/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2

InChI_3D 1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2

AuxInfo 1/0/N:10,11,12,1,2,4,5,13,14,3,6,7,8,9,15,16,17,18/E:(2,3)(8,9)/rA:33nCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;;;d4;s1d3;s2;s3s7;s6;;s10;s10;s11;s12;s4d7;s5d8;s9s13s14;d9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-1.5143,-1.8829,0;-1.51,-4.8932,0;-2.3782,-4.397,0;-.6432,-4.3945,0;-2.3797,-3.3918,0;-.6447,-3.3893,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.5129,-2.8829,0;-2.381,-1.3841,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-1.1885,-5.2761,0;-1.8305,-5.277,0;-2.5477,-4.8674,0;-2.8708,-4.3113,0;-.1509,-4.3075,0;-.4725,-4.8645,0;-2.8718,-3.4803,0;-2.5532,-2.9229,0;-.4725,-2.9199,0;-.1523,-3.4764,0;

Duplicates DB06247

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06247.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06247.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06247.sdf

Formula	C₁₄H₁₅N₃O
MW	241.29
InChIKey	ANDGGVOPIJEHOF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	2.1938
PSA	46.09
MR	73.6575
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.94942
PM7_Total_Energy_ev	-2775.33122
PM7_Electronic_Energy_ev	-18819.50674
PM7_Dipole_Debye	4.25553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.277
PM7_LUMO_Energy_ev	-1.635
PM7_COSMO_Area_square_ang	263.26
PM7_COSMO_Volue_cubic_ang	291.29
PM7_Electron_Affinity_ev	1.635
PM7_Ionization_Energy_ev	9.277
PM7_Energy_Gap_ev	7.642
PM7_Global_Hardness_ev	3.821
PM7_Global_Softness_ev	0.26171159382360637
PM7_Chemical_Potential_ev	-5.456
PM7_Electronigativity_ev	5.456
PM7_Back_Donation_Energy_ev	-0.95525
PM7_Electrophilicity_ev	3.895306987699555
OPENEYE_Name	1-piperidyl(quinoxalin-6-yl)methanone
SMILES	c1cc2c(cc1C(=O)N3CCCCC3)nccn2
Canonical_SMILES	O=C(c1ccc2c(c1)nccn2)N1CCCCC1
InChI	1/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2
InChI_3D	1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2
AuxInfo	1/0/N:10,11,12,1,2,4,5,13,14,3,6,7,8,9,15,16,17,18/E:(2,3)(8,9)/rA:33nCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;;;d4;s1d3;s2;s3s7;s6;;s10;s10;s11;s12;s4d7;s5d8;s9s13s14;d9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-1.5143,-1.8829,0;-1.51,-4.8932,0;-2.3782,-4.397,0;-.6432,-4.3945,0;-2.3797,-3.3918,0;-.6447,-3.3893,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.5129,-2.8829,0;-2.381,-1.3841,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-1.1885,-5.2761,0;-1.8305,-5.277,0;-2.5477,-4.8674,0;-2.8708,-4.3113,0;-.1509,-4.3075,0;-.4725,-4.8645,0;-2.8718,-3.4803,0;-2.5532,-2.9229,0;-.4725,-2.9199,0;-.1523,-3.4764,0;
Duplicates	DB06247
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06247.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06247.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06247.sdf