CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13991_p7 (11746)

Formula C₂₂H₂₅N₂

MW 317.45

InChIKey AMEWZCMTSIONOX-XIPUOQHXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 5.377

PSA 29.5

MR 106.552

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.29236

PM7_Total_Energy_ev -3405.18601

PM7_Electronic_Energy_ev -27757.28207

PM7_Dipole_Debye 29.56504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.713

PM7_LUMO_Energy_ev -3.833

PM7_COSMO_Area_square_ang 364.68

PM7_COSMO_Volue_cubic_ang 411.88

PM7_Electron_Affinity_ev 3.833

PM7_Ionization_Energy_ev 10.713

PM7_Energy_Gap_ev 6.88

PM7_Global_Hardness_ev 3.44

PM7_Global_Softness_ev 0.29069767441860467

PM7_Chemical_Potential_ev -7.273

PM7_Electronigativity_ev 7.273

PM7_Back_Donation_Energy_ev -0.86

PM7_Electrophilicity_ev 7.68844898255814

OPENEYE_Name 2-phenyl-4-(2-piperidin-1-ium-4-ylethyl)quinoline

SMILES c1ccc(cc1)c2cc(c3ccccc3n2)CCC4CC[NH2+]CC4

Canonical_SMILES C1[NH2+]CCC(C1)CCc1cc(nc2c1cccc2)c1ccccc1

InChI 1/C22H24N2/c1-2-6-18(7-3-1)22-16-19(11-10-17-12-14-23-15-13-17)20-8-4-5-9-21(20)24-22/h1-9,16-17,23H,10-15H2/p+1/fC22H25N2/h23H/q+1

InChI_3D 1S/C22H24N2/c1-2-6-18(7-3-1)22-16-19(11-10-17-12-14-23-15-13-17)20-8-4-5-9-21(20)24-22/h1-9,16-17,23H,10-15H2/p+1

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,22,21,16,17,18,19,10,20,12,13,11,14,15,24,23/E:(2,3)(6,7)(12,13)(14,15)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;s10s12;;;s16;s17;s16s17;s13;s20s21;s14d15;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s24;s24;/rC:6.0999,2.4927,0;;6.0974,1.4926,0;5.238,2.9998,0;0,1.0089,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;2.9234,-5.1955,0;1.5995,-4.0742,0;2.2737,-5.9626,0;.9498,-4.8412,0;2.583,-4.2552,0;2.5983,-1.5053,0;2.5927,-2.5053,0;2.6125,1.5125,0;1.2837,-5.7893,0;6.5342,2.7404,0;-.4326,-.2506,0;6.5295,1.241,0;5.2414,3.4998,0;-.4338,1.2576,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;.8707,2.0185,0;3.9121,-.2597,0;3.3571,-4.9467,0;3.2434,-5.5797,0;1.1679,-3.8218,0;1.7736,-3.6055,0;2.7061,-6.2137,0;2.1024,-6.4323,0;.5147,-5.0875,0;.6309,-4.4561,0;3.0757,-4.1702,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.0928,-2.5025,0;3.0927,-2.5081,0;1.2823,-6.2893,0;.7907,-5.8729,0;

Duplicates DB13991_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13991_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13991_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13991_p7.sdf

Formula	C₂₂H₂₅N₂
MW	317.45
InChIKey	AMEWZCMTSIONOX-XIPUOQHXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	5.377
PSA	29.5
MR	106.552
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.29236
PM7_Total_Energy_ev	-3405.18601
PM7_Electronic_Energy_ev	-27757.28207
PM7_Dipole_Debye	29.56504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.713
PM7_LUMO_Energy_ev	-3.833
PM7_COSMO_Area_square_ang	364.68
PM7_COSMO_Volue_cubic_ang	411.88
PM7_Electron_Affinity_ev	3.833
PM7_Ionization_Energy_ev	10.713
PM7_Energy_Gap_ev	6.88
PM7_Global_Hardness_ev	3.44
PM7_Global_Softness_ev	0.29069767441860467
PM7_Chemical_Potential_ev	-7.273
PM7_Electronigativity_ev	7.273
PM7_Back_Donation_Energy_ev	-0.86
PM7_Electrophilicity_ev	7.68844898255814
OPENEYE_Name	2-phenyl-4-(2-piperidin-1-ium-4-ylethyl)quinoline
SMILES	c1ccc(cc1)c2cc(c3ccccc3n2)CCC4CC[NH2+]CC4
Canonical_SMILES	C1[NH2+]CCC(C1)CCc1cc(nc2c1cccc2)c1ccccc1
InChI	1/C22H24N2/c1-2-6-18(7-3-1)22-16-19(11-10-17-12-14-23-15-13-17)20-8-4-5-9-21(20)24-22/h1-9,16-17,23H,10-15H2/p+1/fC22H25N2/h23H/q+1
InChI_3D	1S/C22H24N2/c1-2-6-18(7-3-1)22-16-19(11-10-17-12-14-23-15-13-17)20-8-4-5-9-21(20)24-22/h1-9,16-17,23H,10-15H2/p+1
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,22,21,16,17,18,19,10,20,12,13,11,14,15,24,23/E:(2,3)(6,7)(12,13)(14,15)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;s10s12;;;s16;s17;s16s17;s13;s20s21;s14d15;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s24;s24;/rC:6.0999,2.4927,0;;6.0974,1.4926,0;5.238,2.9998,0;0,1.0089,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;2.9234,-5.1955,0;1.5995,-4.0742,0;2.2737,-5.9626,0;.9498,-4.8412,0;2.583,-4.2552,0;2.5983,-1.5053,0;2.5927,-2.5053,0;2.6125,1.5125,0;1.2837,-5.7893,0;6.5342,2.7404,0;-.4326,-.2506,0;6.5295,1.241,0;5.2414,3.4998,0;-.4338,1.2576,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;.8707,2.0185,0;3.9121,-.2597,0;3.3571,-4.9467,0;3.2434,-5.5797,0;1.1679,-3.8218,0;1.7736,-3.6055,0;2.7061,-6.2137,0;2.1024,-6.4323,0;.5147,-5.0875,0;.6309,-4.4561,0;3.0757,-4.1702,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.0928,-2.5025,0;3.0927,-2.5081,0;1.2823,-6.2893,0;.7907,-5.8729,0;
Duplicates	DB13991_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13991_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13991_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13991_p7.sdf