CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00857_p7 (980)

Formula C₂₁H₂₆N

MW 292.44

InChIKey DOMXUEMWDBAQBQ-LCVLQSQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.18

logP 3.4602

PSA 4.44

MR 98.5657

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 224.38666

PM7_Total_Energy_ev -3108.66693

PM7_Electronic_Energy_ev -24006.4016

PM7_Dipole_Debye 3.71427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.811

PM7_LUMO_Energy_ev -4.103

PM7_COSMO_Area_square_ang 367.61

PM7_COSMO_Volue_cubic_ang 411.47

PM7_Electron_Affinity_ev 4.103

PM7_Ionization_Energy_ev 11.811

PM7_Energy_Gap_ev 7.708

PM7_Global_Hardness_ev 3.854

PM7_Global_Softness_ev 0.2594706798131811

PM7_Chemical_Potential_ev -7.957

PM7_Electronigativity_ev 7.957

PM7_Back_Donation_Energy_ev -0.9635

PM7_Electrophilicity_ev 8.21404372080955

OPENEYE_Name (~{R})-[(~{E})-6,6-dimethylhept-2-en-4-ynyl]-methyl-(1-naphthylmethyl)ammonium

SMILES C(#CC(C)(C)C)C=CC[NH+](C)Cc1cccc2c1cccc2

Canonical_SMILES C[N@@H+](Cc1cccc2c1cccc2)C/C=C/C#CC(C)(C)C

InChI 1/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/p+1/fC21H26N/h22H/q+1

InChI_3D 1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/p+1/b9-5+

AuxInfo 1/1/N:15,16,17,18,13,3,4,1,14,5,6,8,9,7,2,20,19,10,12,11,21,22/E:(1,2,3)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;s4;d5;s5;d6s8;d7s10;d9s11;s1;w13;;;;;s12;s14;s2s15s16s17;s18s19s20;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:4.3226,5.517,0;5.1899,5.0193,0;;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;3.4552,6.0147,0;2.5905,5.5124,0;6.555,5.389,0;5.5596,3.6543,0;6.9246,4.024,0;1.5959,3.5097,0;2.5985,2.5124,0;2.5932,4.5124,0;6.0573,4.5216,0;2.5959,3.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;3.4539,6.5147,0;2.1568,5.7612,0;6.1213,5.6378,0;6.9886,5.1402,0;6.8038,5.8227,0;5.1259,3.9031,0;5.9933,3.4054,0;5.3107,3.2206,0;7.1735,4.4576,0;6.6758,3.5903,0;7.3583,3.7751,0;1.5945,4.0097,0;1.5972,3.0097,0;1.0959,3.5084,0;3.0985,2.5137,0;2.0985,2.5111,0;2.0932,4.5111,0;3.0932,4.5137,0;3.0959,3.5137,0;

Duplicates DB00857_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00857_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00857_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00857_p7.sdf

Formula	C₂₁H₂₆N
MW	292.44
InChIKey	DOMXUEMWDBAQBQ-LCVLQSQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.18
logP	3.4602
PSA	4.44
MR	98.5657
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	224.38666
PM7_Total_Energy_ev	-3108.66693
PM7_Electronic_Energy_ev	-24006.4016
PM7_Dipole_Debye	3.71427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.811
PM7_LUMO_Energy_ev	-4.103
PM7_COSMO_Area_square_ang	367.61
PM7_COSMO_Volue_cubic_ang	411.47
PM7_Electron_Affinity_ev	4.103
PM7_Ionization_Energy_ev	11.811
PM7_Energy_Gap_ev	7.708
PM7_Global_Hardness_ev	3.854
PM7_Global_Softness_ev	0.2594706798131811
PM7_Chemical_Potential_ev	-7.957
PM7_Electronigativity_ev	7.957
PM7_Back_Donation_Energy_ev	-0.9635
PM7_Electrophilicity_ev	8.21404372080955
OPENEYE_Name	(~{R})-[(~{E})-6,6-dimethylhept-2-en-4-ynyl]-methyl-(1-naphthylmethyl)ammonium
SMILES	C(#CC(C)(C)C)C=CC[NH+](C)Cc1cccc2c1cccc2
Canonical_SMILES	C[N@@H+](Cc1cccc2c1cccc2)C/C=C/C#CC(C)(C)C
InChI	1/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/p+1/fC21H26N/h22H/q+1
InChI_3D	1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/p+1/b9-5+
AuxInfo	1/1/N:15,16,17,18,13,3,4,1,14,5,6,8,9,7,2,20,19,10,12,11,21,22/E:(1,2,3)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;s4;d5;s5;d6s8;d7s10;d9s11;s1;w13;;;;;s12;s14;s2s15s16s17;s18s19s20;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:4.3226,5.517,0;5.1899,5.0193,0;;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;3.4552,6.0147,0;2.5905,5.5124,0;6.555,5.389,0;5.5596,3.6543,0;6.9246,4.024,0;1.5959,3.5097,0;2.5985,2.5124,0;2.5932,4.5124,0;6.0573,4.5216,0;2.5959,3.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;3.4539,6.5147,0;2.1568,5.7612,0;6.1213,5.6378,0;6.9886,5.1402,0;6.8038,5.8227,0;5.1259,3.9031,0;5.9933,3.4054,0;5.3107,3.2206,0;7.1735,4.4576,0;6.6758,3.5903,0;7.3583,3.7751,0;1.5945,4.0097,0;1.5972,3.0097,0;1.0959,3.5084,0;3.0985,2.5137,0;2.0985,2.5111,0;2.0932,4.5111,0;3.0932,4.5137,0;3.0959,3.5137,0;
Duplicates	DB00857_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00857_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00857_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00857_p7.sdf