CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08363_p0 (7955)

Formula C₁₆H₁₈N₂

MW 238.33

InChIKey LBPNOEAFWYTTEB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 3

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 3.64

logP 3.9247

PSA 16.96

MR 78.0877

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.24463

PM7_Total_Energy_ev -2579.99279

PM7_Electronic_Energy_ev -18299.76917

PM7_Dipole_Debye 3.05861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.095

PM7_LUMO_Energy_ev -0.237

PM7_COSMO_Area_square_ang 284.13

PM7_COSMO_Volue_cubic_ang 308.68

PM7_Electron_Affinity_ev 0.237

PM7_Ionization_Energy_ev 8.095

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -4.166

PM7_Electronigativity_ev 4.166

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 2.2086480020361416

OPENEYE_Name 1-(9-ethylcarbazol-3-yl)-~{N}-methyl-methanamine

SMILES c1ccc2c(c1)c3cc(ccc3n2CC)CNC

Canonical_SMILES CNCc1ccc2c(c1)c1ccccc1n2CC

InChI 1/C16H18N2/c1-3-18-15-7-5-4-6-13(15)14-10-12(11-17-2)8-9-16(14)18/h4-10,17H,3,11H2,1-2H3

InChI_3D 1S/C16H18N2/c1-3-18-15-7-5-4-6-13(15)14-10-12(11-17-2)8-9-16(14)18/h4-10,17H,3,11H2,1-2H3

AuxInfo 1/0/N:13,14,16,1,2,3,5,4,6,7,15,10,8,9,11,12,18,17/rA:36nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7s8;s4d7;d5s8;s6d9;;;s10;s13;s11s12s16;s14s15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;.6786,.7423,0;4.2719,.7349,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;2.4638,3.122,0;5.6296,-3.433,0;5.2851,-1.7356,0;2.4652,2.122,0;2.4666,1.122,0;5.9474,-2.4849,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;.527,1.2188,0;4.4295,1.2094,0;3.4721,-1.6603,0;1.9638,3.1213,0;2.9638,3.1227,0;2.4632,3.622,0;6.1037,-3.5919,0;5.4707,-3.9071,0;5.1555,-3.2742,0;5.6598,-1.4045,0;4.9105,-2.0667,0;2.9652,2.1227,0;1.9652,2.1213,0;6.4374,-2.3855,0;

Duplicates DB08363_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08363_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08363_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08363_p0.sdf

Formula	C₁₆H₁₈N₂
MW	238.33
InChIKey	LBPNOEAFWYTTEB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	3
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	3.64
logP	3.9247
PSA	16.96
MR	78.0877
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.24463
PM7_Total_Energy_ev	-2579.99279
PM7_Electronic_Energy_ev	-18299.76917
PM7_Dipole_Debye	3.05861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.095
PM7_LUMO_Energy_ev	-0.237
PM7_COSMO_Area_square_ang	284.13
PM7_COSMO_Volue_cubic_ang	308.68
PM7_Electron_Affinity_ev	0.237
PM7_Ionization_Energy_ev	8.095
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-4.166
PM7_Electronigativity_ev	4.166
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	2.2086480020361416
OPENEYE_Name	1-(9-ethylcarbazol-3-yl)-~{N}-methyl-methanamine
SMILES	c1ccc2c(c1)c3cc(ccc3n2CC)CNC
Canonical_SMILES	CNCc1ccc2c(c1)c1ccccc1n2CC
InChI	1/C16H18N2/c1-3-18-15-7-5-4-6-13(15)14-10-12(11-17-2)8-9-16(14)18/h4-10,17H,3,11H2,1-2H3
InChI_3D	1S/C16H18N2/c1-3-18-15-7-5-4-6-13(15)14-10-12(11-17-2)8-9-16(14)18/h4-10,17H,3,11H2,1-2H3
AuxInfo	1/0/N:13,14,16,1,2,3,5,4,6,7,15,10,8,9,11,12,18,17/rA:36nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7s8;s4d7;d5s8;s6d9;;;s10;s13;s11s12s16;s14s15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;.6786,.7423,0;4.2719,.7349,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;2.4638,3.122,0;5.6296,-3.433,0;5.2851,-1.7356,0;2.4652,2.122,0;2.4666,1.122,0;5.9474,-2.4849,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;.527,1.2188,0;4.4295,1.2094,0;3.4721,-1.6603,0;1.9638,3.1213,0;2.9638,3.1227,0;2.4632,3.622,0;6.1037,-3.5919,0;5.4707,-3.9071,0;5.1555,-3.2742,0;5.6598,-1.4045,0;4.9105,-2.0667,0;2.9652,2.1227,0;1.9652,2.1213,0;6.4374,-2.3855,0;
Duplicates	DB08363_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08363_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08363_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08363_p0.sdf