CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01488_p0 (1686)

Formula C₁₂H₁₆N₂

MW 188.27

InChIKey DMULVCHRPCFFGV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 2.272

PSA 19.03

MR 60.5817

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.30627

PM7_Total_Energy_ev -2061.69283

PM7_Electronic_Energy_ev -12950.2209

PM7_Dipole_Debye 3.33088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.332

PM7_LUMO_Energy_ev -0.049

PM7_COSMO_Area_square_ang 239.76

PM7_COSMO_Volue_cubic_ang 250.94

PM7_Electron_Affinity_ev 0.049

PM7_Ionization_Energy_ev 8.332

PM7_Energy_Gap_ev 8.283

PM7_Global_Hardness_ev 4.1415

PM7_Global_Softness_ev 0.2414584087890861

PM7_Chemical_Potential_ev -4.1905

PM7_Electronigativity_ev 4.1905

PM7_Back_Donation_Energy_ev -1.035375

PM7_Electrophilicity_ev 2.120039870819751

OPENEYE_Name 2-(1~{H}-indol-3-yl)-~{N},~{N}-dimethyl-ethanamine

SMILES c1ccc2c(c1)c(c[nH]2)CCN(C)C

Canonical_SMILES CN(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

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

AuxInfo 1/0/N:9,10,1,2,3,4,11,12,5,7,6,8,13,14/E:(1,2)/rA:30nCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/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;/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;2.9515,-3.9088,0;4.5988,-3.3737,0;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;2.58,-3.5742,0;3.3231,-4.2434,0;2.617,-4.2804,0;4.4949,-3.8627,0;4.7028,-2.8846,0;5.0879,-3.4777,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;

Duplicates DB01488_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01488_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01488_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01488_p0.sdf

Formula	C₁₂H₁₆N₂
MW	188.27
InChIKey	DMULVCHRPCFFGV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	2.272
PSA	19.03
MR	60.5817
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.30627
PM7_Total_Energy_ev	-2061.69283
PM7_Electronic_Energy_ev	-12950.2209
PM7_Dipole_Debye	3.33088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.332
PM7_LUMO_Energy_ev	-0.049
PM7_COSMO_Area_square_ang	239.76
PM7_COSMO_Volue_cubic_ang	250.94
PM7_Electron_Affinity_ev	0.049
PM7_Ionization_Energy_ev	8.332
PM7_Energy_Gap_ev	8.283
PM7_Global_Hardness_ev	4.1415
PM7_Global_Softness_ev	0.2414584087890861
PM7_Chemical_Potential_ev	-4.1905
PM7_Electronigativity_ev	4.1905
PM7_Back_Donation_Energy_ev	-1.035375
PM7_Electrophilicity_ev	2.120039870819751
OPENEYE_Name	2-(1~{H}-indol-3-yl)-~{N},~{N}-dimethyl-ethanamine
SMILES	c1ccc2c(c1)c(c[nH]2)CCN(C)C
Canonical_SMILES	CN(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
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
AuxInfo	1/0/N:9,10,1,2,3,4,11,12,5,7,6,8,13,14/E:(1,2)/rA:30nCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/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;/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;2.9515,-3.9088,0;4.5988,-3.3737,0;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;2.58,-3.5742,0;3.3231,-4.2434,0;2.617,-4.2804,0;4.4949,-3.8627,0;4.7028,-2.8846,0;5.0879,-3.4777,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;
Duplicates	DB01488_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01488_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01488_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01488_p0.sdf