CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08685_p0 (8307)

Formula C₁₁H₁₇N₃

MW 191.28

InChIKey TWGYATHIWDUKGY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 1.8616

PSA 32.5

MR 66.2854

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.00136

PM7_Total_Energy_ev -2138.56303

PM7_Electronic_Energy_ev -13991.88513

PM7_Dipole_Debye 5.57263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.175

PM7_LUMO_Energy_ev 0.584

PM7_COSMO_Area_square_ang 233.11

PM7_COSMO_Volue_cubic_ang 248.45

PM7_Electron_Affinity_ev -0.584

PM7_Ionization_Energy_ev 7.175

PM7_Energy_Gap_ev 7.759

PM7_Global_Hardness_ev 3.8795

PM7_Global_Softness_ev 0.2577651759247326

PM7_Chemical_Potential_ev -3.2955

PM7_Electronigativity_ev 3.2955

PM7_Back_Donation_Energy_ev -0.969875

PM7_Electrophilicity_ev 1.3997061799200927

OPENEYE_Name [(1~{R},4~{R})-1,4-dimethyl-2,3-dihydroquinoxalin-6-yl]methanamine

SMILES c1cc2c(cc1CN)N(CCN2C)C

Canonical_SMILES NCc1ccc2c(c1)N(C)CCN2C

InChI 1/C11H17N3/c1-13-5-6-14(2)11-7-9(8-12)3-4-10(11)13/h3-4,7H,5-6,8,12H2,1-2H3

InChI_3D 1S/C11H17N3/c1-13-5-6-14(2)11-7-9(8-12)3-4-10(11)13/h3-4,7H,5-6,8,12H2,1-2H3

AuxInfo 1/0/N:9,10,1,2,7,8,3,11,4,5,6,14,12,13/rA:31cCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;;s4;s5s7s9;s6s8s10;s11;s1;s2;s3;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s14;/rC:;.8679,.5078,0;.8679,-1.5035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;2.5985,1.5067,0;2.6037,-2.5046,0;-.8653,-1.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.7306,-2.0082,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;2.0985,1.5054,0;3.0985,1.508,0;2.5972,2.0067,0;3.1037,-2.5047,0;2.1037,-2.5045,0;2.6036,-3.0046,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-1.7299,-2.5082,0;-2.164,-1.7588,0;

Duplicates DB08685_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08685_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08685_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08685_p0.sdf

Formula	C₁₁H₁₇N₃
MW	191.28
InChIKey	TWGYATHIWDUKGY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	1.8616
PSA	32.5
MR	66.2854
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.00136
PM7_Total_Energy_ev	-2138.56303
PM7_Electronic_Energy_ev	-13991.88513
PM7_Dipole_Debye	5.57263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.175
PM7_LUMO_Energy_ev	0.584
PM7_COSMO_Area_square_ang	233.11
PM7_COSMO_Volue_cubic_ang	248.45
PM7_Electron_Affinity_ev	-0.584
PM7_Ionization_Energy_ev	7.175
PM7_Energy_Gap_ev	7.759
PM7_Global_Hardness_ev	3.8795
PM7_Global_Softness_ev	0.2577651759247326
PM7_Chemical_Potential_ev	-3.2955
PM7_Electronigativity_ev	3.2955
PM7_Back_Donation_Energy_ev	-0.969875
PM7_Electrophilicity_ev	1.3997061799200927
OPENEYE_Name	[(1~{R},4~{R})-1,4-dimethyl-2,3-dihydroquinoxalin-6-yl]methanamine
SMILES	c1cc2c(cc1CN)N(CCN2C)C
Canonical_SMILES	NCc1ccc2c(c1)N(C)CCN2C
InChI	1/C11H17N3/c1-13-5-6-14(2)11-7-9(8-12)3-4-10(11)13/h3-4,7H,5-6,8,12H2,1-2H3
InChI_3D	1S/C11H17N3/c1-13-5-6-14(2)11-7-9(8-12)3-4-10(11)13/h3-4,7H,5-6,8,12H2,1-2H3
AuxInfo	1/0/N:9,10,1,2,7,8,3,11,4,5,6,14,12,13/rA:31cCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;;s4;s5s7s9;s6s8s10;s11;s1;s2;s3;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s14;/rC:;.8679,.5078,0;.8679,-1.5035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;2.5985,1.5067,0;2.6037,-2.5046,0;-.8653,-1.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.7306,-2.0082,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;2.0985,1.5054,0;3.0985,1.508,0;2.5972,2.0067,0;3.1037,-2.5047,0;2.1037,-2.5045,0;2.6036,-3.0046,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-1.7299,-2.5082,0;-2.164,-1.7588,0;
Duplicates	DB08685_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08685_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08685_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08685_p0.sdf