CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09021_p7 (8667)

Formula C₁₈H₂₀N

MW 250.36

InChIKey GNRXCIONJWKSEA-RNSOMUQZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 2.405

PSA 16.61

MR 79.9624

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.50738

PM7_Total_Energy_ev -2660.20876

PM7_Electronic_Energy_ev -20968.60407

PM7_Dipole_Debye 12.32173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.067

PM7_LUMO_Energy_ev -3.796

PM7_COSMO_Area_square_ang 280.37

PM7_COSMO_Volue_cubic_ang 322.1

PM7_Electron_Affinity_ev 3.796

PM7_Ionization_Energy_ev 12.067

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -7.9315

PM7_Electronigativity_ev 7.9315

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 7.605935467295369

OPENEYE_Name methyl(1-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenylmethyl)ammonium

SMILES c1ccc2c(c1)C3c4ccccc4C2(CC3)C[NH2+]C

Canonical_SMILES C[NH2+]C[C@]12CC[C@H](c3c1cccc3)c1c2cccc1

InChI 1/C18H19N/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18/h2-9,13,19H,10-12H2,1H3/p+1/fC18H20N/h19H/q+1

InChI_3D 1S/C18H19N/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18/h2-9,13,19H,10-12H2,1H3/p+1/t13-,18-

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,13,14,18,15,9,10,11,12,16,19/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;s9s10s13;s11s12s14;;s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s19;s19;/rC:;7.2653,-.01,0;0,1.4032,0;7.271,1.393,0;1.216,-.7053,0;6.0461,-.7026,0;1.216,2.101,0;6.0579,2.1036,0;2.4246,0,0;4.8406,0,0;2.4246,1.4032,0;4.8466,1.4032,0;4.3877,-.0354,0;4.4159,1.3678,0;3.6356,-.6944,0;3.6356,2.1119,0;3.6356,5.1119,0;3.6356,3.1119,0;3.6356,4.1119,0;-.4333,-.2496,0;7.6969,-.2624,0;-.4327,1.6538,0;7.7053,1.6408,0;1.2167,-1.2053,0;6.0433,-1.2026,0;1.2167,2.601,0;6.0593,2.6036,0;4.8749,.0769,0;4.6155,-.4805,0;4.6619,1.8031,0;4.8981,1.2357,0;3.6361,-1.1944,0;3.1356,5.1119,0;4.1356,5.1119,0;3.6356,5.6119,0;4.1356,3.1119,0;3.1356,3.1119,0;4.1356,4.1119,0;3.1356,4.1119,0;

Duplicates DB09021_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09021_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09021_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09021_p7.sdf

Formula	C₁₈H₂₀N
MW	250.36
InChIKey	GNRXCIONJWKSEA-RNSOMUQZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	2.405
PSA	16.61
MR	79.9624
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.50738
PM7_Total_Energy_ev	-2660.20876
PM7_Electronic_Energy_ev	-20968.60407
PM7_Dipole_Debye	12.32173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.067
PM7_LUMO_Energy_ev	-3.796
PM7_COSMO_Area_square_ang	280.37
PM7_COSMO_Volue_cubic_ang	322.1
PM7_Electron_Affinity_ev	3.796
PM7_Ionization_Energy_ev	12.067
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-7.9315
PM7_Electronigativity_ev	7.9315
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	7.605935467295369
OPENEYE_Name	methyl(1-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenylmethyl)ammonium
SMILES	c1ccc2c(c1)C3c4ccccc4C2(CC3)C[NH2+]C
Canonical_SMILES	C[NH2+]C[C@]12CC[C@H](c3c1cccc3)c1c2cccc1
InChI	1/C18H19N/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18/h2-9,13,19H,10-12H2,1H3/p+1/fC18H20N/h19H/q+1
InChI_3D	1S/C18H19N/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18/h2-9,13,19H,10-12H2,1H3/p+1/t13-,18-
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,13,14,18,15,9,10,11,12,16,19/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;s9s10s13;s11s12s14;;s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s19;s19;/rC:;7.2653,-.01,0;0,1.4032,0;7.271,1.393,0;1.216,-.7053,0;6.0461,-.7026,0;1.216,2.101,0;6.0579,2.1036,0;2.4246,0,0;4.8406,0,0;2.4246,1.4032,0;4.8466,1.4032,0;4.3877,-.0354,0;4.4159,1.3678,0;3.6356,-.6944,0;3.6356,2.1119,0;3.6356,5.1119,0;3.6356,3.1119,0;3.6356,4.1119,0;-.4333,-.2496,0;7.6969,-.2624,0;-.4327,1.6538,0;7.7053,1.6408,0;1.2167,-1.2053,0;6.0433,-1.2026,0;1.2167,2.601,0;6.0593,2.6036,0;4.8749,.0769,0;4.6155,-.4805,0;4.6619,1.8031,0;4.8981,1.2357,0;3.6361,-1.1944,0;3.1356,5.1119,0;4.1356,5.1119,0;3.6356,5.6119,0;4.1356,3.1119,0;3.1356,3.1119,0;4.1356,4.1119,0;3.1356,4.1119,0;
Duplicates	DB09021_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09021_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09021_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09021_p7.sdf