CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08363_p7 (7956)

Formula C₁₆H₁₉N₂

MW 239.34

InChIKey LBPNOEAFWYTTEB-XICMDTJENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 2.5076

PSA 21.54

MR 79.3454

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.31242

PM7_Total_Energy_ev -2587.32616

PM7_Electronic_Energy_ev -18627.00403

PM7_Dipole_Debye 15.27125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.972

PM7_LUMO_Energy_ev -3.82

PM7_COSMO_Area_square_ang 286.88

PM7_COSMO_Volue_cubic_ang 312.48

PM7_Electron_Affinity_ev 3.82

PM7_Ionization_Energy_ev 10.972

PM7_Energy_Gap_ev 7.152

PM7_Global_Hardness_ev 3.576

PM7_Global_Softness_ev 0.2796420581655481

PM7_Chemical_Potential_ev -7.396

PM7_Electronigativity_ev 7.396

PM7_Back_Donation_Energy_ev -0.894

PM7_Electrophilicity_ev 7.648324384787472

OPENEYE_Name (9-ethylcarbazol-3-yl)methyl-methyl-ammonium

SMILES c1ccc2c(c1)c3cc(ccc3n2CC)C[NH2+]C

Canonical_SMILES C[NH2+]Cc1ccc2c(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/p+1/fC16H19N2/h17H/q+1

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/p+1

AuxInfo 1/1/N:13,14,16,1,2,3,5,4,6,7,15,10,8,9,11,12,18,17/F:m/rA:37nCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/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;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;6.6096,-3.2342,0;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;6.235,-3.5653,0;6.9843,-2.9031,0;6.9407,-3.6088,0;4.9105,-2.0667,0;5.6598,-1.4045,0;2.9652,2.1227,0;1.9652,2.1213,0;6.322,-2.1538,0;5.5727,-2.816,0;

Duplicates DB08363_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08363_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08363_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08363_p7.sdf

Formula	C₁₆H₁₉N₂
MW	239.34
InChIKey	LBPNOEAFWYTTEB-XICMDTJENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	2.5076
PSA	21.54
MR	79.3454
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.31242
PM7_Total_Energy_ev	-2587.32616
PM7_Electronic_Energy_ev	-18627.00403
PM7_Dipole_Debye	15.27125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.972
PM7_LUMO_Energy_ev	-3.82
PM7_COSMO_Area_square_ang	286.88
PM7_COSMO_Volue_cubic_ang	312.48
PM7_Electron_Affinity_ev	3.82
PM7_Ionization_Energy_ev	10.972
PM7_Energy_Gap_ev	7.152
PM7_Global_Hardness_ev	3.576
PM7_Global_Softness_ev	0.2796420581655481
PM7_Chemical_Potential_ev	-7.396
PM7_Electronigativity_ev	7.396
PM7_Back_Donation_Energy_ev	-0.894
PM7_Electrophilicity_ev	7.648324384787472
OPENEYE_Name	(9-ethylcarbazol-3-yl)methyl-methyl-ammonium
SMILES	c1ccc2c(c1)c3cc(ccc3n2CC)C[NH2+]C
Canonical_SMILES	C[NH2+]Cc1ccc2c(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/p+1/fC16H19N2/h17H/q+1
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/p+1
AuxInfo	1/1/N:13,14,16,1,2,3,5,4,6,7,15,10,8,9,11,12,18,17/F:m/rA:37nCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/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;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;6.6096,-3.2342,0;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;6.235,-3.5653,0;6.9843,-2.9031,0;6.9407,-3.6088,0;4.9105,-2.0667,0;5.6598,-1.4045,0;2.9652,2.1227,0;1.9652,2.1213,0;6.322,-2.1538,0;5.5727,-2.816,0;
Duplicates	DB08363_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08363_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08363_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08363_p7.sdf