CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08685_p7 (8308)

Formula C₁₁H₁₈N₃

MW 192.28

InChIKey TWGYATHIWDUKGY-ROSZQESTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 0.4445

PSA 34.12

MR 67.5431

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.95501

PM7_Total_Energy_ev -2145.90294

PM7_Electronic_Energy_ev -14255.96685

PM7_Dipole_Debye 11.67905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.212

PM7_LUMO_Energy_ev -3.443

PM7_COSMO_Area_square_ang 236.03

PM7_COSMO_Volue_cubic_ang 250.72

PM7_Electron_Affinity_ev 3.443

PM7_Ionization_Energy_ev 10.212

PM7_Energy_Gap_ev 6.769

PM7_Global_Hardness_ev 3.3845

PM7_Global_Softness_ev 0.2954646181119811

PM7_Chemical_Potential_ev -6.8275

PM7_Electronigativity_ev 6.8275

PM7_Back_Donation_Energy_ev -0.846125

PM7_Electrophilicity_ev 6.886505576894667

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

SMILES c1cc2c(cc1C[NH3+])N(CCN2C)C

Canonical_SMILES [NH3+]Cc1ccc2c(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/p+1/fC11H18N3/h12H/q+1

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/p+1

AuxInfo 1/1/N:9,10,1,2,7,8,3,11,4,5,6,14,12,13/F:m/rA:32cCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHH/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;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;-1.5143,-1.8829,0;2.6012,.5067,0;2.6038,-1.5046,0;-2.3796,-2.3841,0;-.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;-1.2637,-2.3155,0;-1.7649,-1.4502,0;-2.129,-2.8167,0;-2.6302,-1.9514,0;-2.8123,-2.6347,0;

Duplicates DB08685_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08685_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08685_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08685_p7.sdf

Formula	C₁₁H₁₈N₃
MW	192.28
InChIKey	TWGYATHIWDUKGY-ROSZQESTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	0.4445
PSA	34.12
MR	67.5431
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.95501
PM7_Total_Energy_ev	-2145.90294
PM7_Electronic_Energy_ev	-14255.96685
PM7_Dipole_Debye	11.67905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.212
PM7_LUMO_Energy_ev	-3.443
PM7_COSMO_Area_square_ang	236.03
PM7_COSMO_Volue_cubic_ang	250.72
PM7_Electron_Affinity_ev	3.443
PM7_Ionization_Energy_ev	10.212
PM7_Energy_Gap_ev	6.769
PM7_Global_Hardness_ev	3.3845
PM7_Global_Softness_ev	0.2954646181119811
PM7_Chemical_Potential_ev	-6.8275
PM7_Electronigativity_ev	6.8275
PM7_Back_Donation_Energy_ev	-0.846125
PM7_Electrophilicity_ev	6.886505576894667
OPENEYE_Name	[(1~{R},4~{R})-1,4-dimethyl-2,3-dihydroquinoxalin-6-yl]methylammonium
SMILES	c1cc2c(cc1C[NH3+])N(CCN2C)C
Canonical_SMILES	[NH3+]Cc1ccc2c(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/p+1/fC11H18N3/h12H/q+1
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/p+1
AuxInfo	1/1/N:9,10,1,2,7,8,3,11,4,5,6,14,12,13/F:m/rA:32cCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHH/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;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;-1.5143,-1.8829,0;2.6012,.5067,0;2.6038,-1.5046,0;-2.3796,-2.3841,0;-.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;-1.2637,-2.3155,0;-1.7649,-1.4502,0;-2.129,-2.8167,0;-2.6302,-1.9514,0;-2.8123,-2.6347,0;
Duplicates	DB08685_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08685_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08685_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08685_p7.sdf