CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11875 (9595)

Formula C₁₇H₁₄N₂

MW 246.31

InChIKey VFTRKSBEFQDZKX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

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 4.04

logP 4.24

PSA 31.58

MR 79.6084

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.9723

PM7_Total_Energy_ev -2648.39999

PM7_Electronic_Energy_ev -18360.74804

PM7_Dipole_Debye 1.41115

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.189

PM7_LUMO_Energy_ev -0.027

PM7_COSMO_Area_square_ang 275.45

PM7_COSMO_Volue_cubic_ang 305.27

PM7_Electron_Affinity_ev 0.027

PM7_Ionization_Energy_ev 8.189

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -4.108

PM7_Electronigativity_ev 4.108

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 2.0675893163440335

OPENEYE_Name 3-(1~{H}-indol-3-ylmethyl)-1~{H}-indole

SMILES c1ccc2c(c1)c(c[nH]2)Cc3c[nH]c4c3cccc4

Canonical_SMILES c1ccc2c(c1)c(c[nH]2)Cc1c[nH]c2c1cccc2

InChI 1/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2

InChI_3D 1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,17,9,10,13,14,11,12,15,16,18,19/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:33nCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;s13s14;s9s15;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s19;/rC:;6.0055,-2.5271,0;0,1.0058,0;6.0055,-3.5329,0;.868,-.4978,0;5.1375,-2.0293,0;.868,1.5138,0;5.1375,-4.0409,0;3.2858,.5023,0;2.7197,-3.0294,0;1.736,-.0012,0;4.2695,-2.5259,0;2.6938,-.3125,0;3.3117,-2.2146,0;1.736,1.0058,0;4.2695,-3.5329,0;3.0028,-1.2636,0;2.6938,1.3169,0;3.3117,-3.844,0;-.4327,-.2506,0;6.4382,-2.2765,0;-.4337,1.2545,0;6.4393,-3.7817,0;.8677,-.9978,0;5.1378,-1.5293,0;.868,2.0138,0;5.1375,-4.5409,0;3.7858,.5023,0;2.2197,-3.0295,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;3.1572,-4.3196,0;

Duplicates DB11875

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11875.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11875.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11875.sdf

Formula	C₁₇H₁₄N₂
MW	246.31
InChIKey	VFTRKSBEFQDZKX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
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	4.04
logP	4.24
PSA	31.58
MR	79.6084
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.9723
PM7_Total_Energy_ev	-2648.39999
PM7_Electronic_Energy_ev	-18360.74804
PM7_Dipole_Debye	1.41115
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.189
PM7_LUMO_Energy_ev	-0.027
PM7_COSMO_Area_square_ang	275.45
PM7_COSMO_Volue_cubic_ang	305.27
PM7_Electron_Affinity_ev	0.027
PM7_Ionization_Energy_ev	8.189
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-4.108
PM7_Electronigativity_ev	4.108
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	2.0675893163440335
OPENEYE_Name	3-(1~{H}-indol-3-ylmethyl)-1~{H}-indole
SMILES	c1ccc2c(c1)c(c[nH]2)Cc3c[nH]c4c3cccc4
Canonical_SMILES	c1ccc2c(c1)c(c[nH]2)Cc1c[nH]c2c1cccc2
InChI	1/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2
InChI_3D	1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,17,9,10,13,14,11,12,15,16,18,19/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:33nCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;s13s14;s9s15;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s19;/rC:;6.0055,-2.5271,0;0,1.0058,0;6.0055,-3.5329,0;.868,-.4978,0;5.1375,-2.0293,0;.868,1.5138,0;5.1375,-4.0409,0;3.2858,.5023,0;2.7197,-3.0294,0;1.736,-.0012,0;4.2695,-2.5259,0;2.6938,-.3125,0;3.3117,-2.2146,0;1.736,1.0058,0;4.2695,-3.5329,0;3.0028,-1.2636,0;2.6938,1.3169,0;3.3117,-3.844,0;-.4327,-.2506,0;6.4382,-2.2765,0;-.4337,1.2545,0;6.4393,-3.7817,0;.8677,-.9978,0;5.1378,-1.5293,0;.868,2.0138,0;5.1375,-4.5409,0;3.7858,.5023,0;2.2197,-3.0295,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;3.1572,-4.3196,0;
Duplicates	DB11875
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11875.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11875.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11875.sdf