CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01488_p7 (1687)

Formula C₁₂H₁₇N₂

MW 189.28

InChIKey DMULVCHRPCFFGV-VNHQYABTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 0.8549

PSA 20.23

MR 61.8394

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.57318

PM7_Total_Energy_ev -2068.93239

PM7_Electronic_Energy_ev -13240.3266

PM7_Dipole_Debye 13.33989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.189

PM7_LUMO_Energy_ev -3.936

PM7_COSMO_Area_square_ang 242.35

PM7_COSMO_Volue_cubic_ang 254.71

PM7_Electron_Affinity_ev 3.936

PM7_Ionization_Energy_ev 11.189

PM7_Energy_Gap_ev 7.253

PM7_Global_Hardness_ev 3.6265

PM7_Global_Softness_ev 0.2757479663587481

PM7_Chemical_Potential_ev -7.5625

PM7_Electronigativity_ev 7.5625

PM7_Back_Donation_Energy_ev -0.906625

PM7_Electrophilicity_ev 7.885206983317248

OPENEYE_Name 2-(1~{H}-indol-3-yl)ethyl-dimethyl-ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC[NH+](C)C

Canonical_SMILES C[NH+](CCc1c[nH]c2c1cccc2)C

InChI 1/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3/p+1/fC12H17N2/h14H/q+1

InChI_3D 1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3/p+1

AuxInfo 1/1/N:9,10,1,2,3,4,11,12,5,7,6,8,13,14/E:(1,2)/F:m/E:m/rA:31nCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s7;s11;s5s8;s9s10s12;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.6696,-3.4747,0;4.5718,-2.8567,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5152,-2.9992,0;2.8241,-3.9502,0;2.1941,-3.6292,0;4.7263,-3.3323,0;4.4173,-2.3812,0;5.0473,-2.7023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;3.7752,-3.6413,0;

Duplicates DB01488_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01488_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01488_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01488_p7.sdf

Formula	C₁₂H₁₇N₂
MW	189.28
InChIKey	DMULVCHRPCFFGV-VNHQYABTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	0.8549
PSA	20.23
MR	61.8394
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.57318
PM7_Total_Energy_ev	-2068.93239
PM7_Electronic_Energy_ev	-13240.3266
PM7_Dipole_Debye	13.33989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.189
PM7_LUMO_Energy_ev	-3.936
PM7_COSMO_Area_square_ang	242.35
PM7_COSMO_Volue_cubic_ang	254.71
PM7_Electron_Affinity_ev	3.936
PM7_Ionization_Energy_ev	11.189
PM7_Energy_Gap_ev	7.253
PM7_Global_Hardness_ev	3.6265
PM7_Global_Softness_ev	0.2757479663587481
PM7_Chemical_Potential_ev	-7.5625
PM7_Electronigativity_ev	7.5625
PM7_Back_Donation_Energy_ev	-0.906625
PM7_Electrophilicity_ev	7.885206983317248
OPENEYE_Name	2-(1~{H}-indol-3-yl)ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC[NH+](C)C
Canonical_SMILES	C[NH+](CCc1c[nH]c2c1cccc2)C
InChI	1/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3/p+1/fC12H17N2/h14H/q+1
InChI_3D	1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3/p+1
AuxInfo	1/1/N:9,10,1,2,3,4,11,12,5,7,6,8,13,14/E:(1,2)/F:m/E:m/rA:31nCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s7;s11;s5s8;s9s10s12;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.6696,-3.4747,0;4.5718,-2.8567,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5152,-2.9992,0;2.8241,-3.9502,0;2.1941,-3.6292,0;4.7263,-3.3323,0;4.4173,-2.3812,0;5.0473,-2.7023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;3.7752,-3.6413,0;
Duplicates	DB01488_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01488_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01488_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01488_p7.sdf