CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00934_p7 (1093)

Formula C₂₀H₂₄N

MW 278.42

InChIKey QSLMDECMDJKHMQ-NIBYCYGWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 5

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 4.93

logP 3.1852

PSA 16.61

MR 89.5764

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.07764

PM7_Total_Energy_ev -2959.96987

PM7_Electronic_Energy_ev -24367.05418

PM7_Dipole_Debye 21.83573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.283

PM7_LUMO_Energy_ev -4.021

PM7_COSMO_Area_square_ang 320.97

PM7_COSMO_Volue_cubic_ang 368.67

PM7_Electron_Affinity_ev 4.021

PM7_Ionization_Energy_ev 11.283

PM7_Energy_Gap_ev 7.262

PM7_Global_Hardness_ev 3.631

PM7_Global_Softness_ev 0.27540622418066646

PM7_Chemical_Potential_ev -7.652

PM7_Electronigativity_ev 7.652

PM7_Back_Donation_Energy_ev -0.90775

PM7_Electrophilicity_ev 8.06294464334894

OPENEYE_Name methyl-[3-(1-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]ammonium

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

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

InChI 1/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3/p+1/fC20H24N/h21H/q+1

InChI_3D 1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3/p+1/t15-,20+

AuxInfo 1/1/N:17,1,2,3,4,19,5,6,7,8,13,18,14,20,15,9,10,11,12,16,21/E:(2,3)(4,5)(7,8)(9,10)(16,17)(18,19)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;s9s10s13;s11s12s14;;s16;s18;s19;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/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;3.6356,7.1119,0;3.6356,3.1119,0;3.6356,4.1119,0;3.6356,5.1119,0;3.6356,6.1119,0;-.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;3.1356,7.1119,0;4.1356,7.1119,0;3.6356,7.6119,0;3.1356,3.1119,0;4.1356,3.1119,0;3.1356,4.1119,0;4.1356,4.1119,0;3.1356,5.1119,0;4.1356,5.1119,0;4.1356,6.1119,0;3.1356,6.1119,0;

Duplicates DB00934_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00934_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00934_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00934_p7.sdf

Formula	C₂₀H₂₄N
MW	278.42
InChIKey	QSLMDECMDJKHMQ-NIBYCYGWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	5
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	4.93
logP	3.1852
PSA	16.61
MR	89.5764
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.07764
PM7_Total_Energy_ev	-2959.96987
PM7_Electronic_Energy_ev	-24367.05418
PM7_Dipole_Debye	21.83573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.283
PM7_LUMO_Energy_ev	-4.021
PM7_COSMO_Area_square_ang	320.97
PM7_COSMO_Volue_cubic_ang	368.67
PM7_Electron_Affinity_ev	4.021
PM7_Ionization_Energy_ev	11.283
PM7_Energy_Gap_ev	7.262
PM7_Global_Hardness_ev	3.631
PM7_Global_Softness_ev	0.27540622418066646
PM7_Chemical_Potential_ev	-7.652
PM7_Electronigativity_ev	7.652
PM7_Back_Donation_Energy_ev	-0.90775
PM7_Electrophilicity_ev	8.06294464334894
OPENEYE_Name	methyl-[3-(1-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]ammonium
SMILES	c1ccc2c(c1)C3c4ccccc4C2(CC3)CCC[NH2+]C
Canonical_SMILES	C[NH2+]CCC[C@]12CC[C@H](c3c1cccc3)c1c2cccc1
InChI	1/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3/p+1/fC20H24N/h21H/q+1
InChI_3D	1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3/p+1/t15-,20+
AuxInfo	1/1/N:17,1,2,3,4,19,5,6,7,8,13,18,14,20,15,9,10,11,12,16,21/E:(2,3)(4,5)(7,8)(9,10)(16,17)(18,19)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;s9s10s13;s11s12s14;;s16;s18;s19;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/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;3.6356,7.1119,0;3.6356,3.1119,0;3.6356,4.1119,0;3.6356,5.1119,0;3.6356,6.1119,0;-.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;3.1356,7.1119,0;4.1356,7.1119,0;3.6356,7.6119,0;3.1356,3.1119,0;4.1356,3.1119,0;3.1356,4.1119,0;4.1356,4.1119,0;3.1356,5.1119,0;4.1356,5.1119,0;4.1356,6.1119,0;3.1356,6.1119,0;
Duplicates	DB00934_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00934_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00934_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00934_p7.sdf