CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12313_p7 (10069)

Formula C₂₂H₃₄N₂O₂

MW 358.52

InChIKey RYBJORHCUPVNMB-FFDWGGMSNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 15

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 1.5702

PSA 73.68

MR 111.323

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 265.56523

PM7_Total_Energy_ev -4109.71592

PM7_Electronic_Energy_ev -30745.05624

PM7_Dipole_Debye 10.6386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.603

PM7_LUMO_Energy_ev -5.587

PM7_COSMO_Area_square_ang 456.3

PM7_COSMO_Volue_cubic_ang 488.53

PM7_Electron_Affinity_ev 5.587

PM7_Ionization_Energy_ev 12.603

PM7_Energy_Gap_ev 7.016

PM7_Global_Hardness_ev 3.508

PM7_Global_Softness_ev 0.28506271379703535

PM7_Chemical_Potential_ev -9.095

PM7_Electronigativity_ev 9.095

PM7_Back_Donation_Energy_ev -0.877

PM7_Electrophilicity_ev 11.790054874572405

OPENEYE_Name 2-(3,4-dihydroxyphenyl)ethyl-[6-(2-phenylethylammonio)hexyl]ammonium

SMILES c1ccc(cc1)CC[NH2+]CCCCCC[NH2+]CCc2ccc(c(c2)O)O

Canonical_SMILES Oc1cc(CC[NH2+]CCCCCC[NH2+]CCc2ccccc2)ccc1O

InChI 1/C22H32N2O2/c25-21-11-10-20(18-22(21)26)13-17-24-15-7-2-1-6-14-23-16-12-19-8-4-3-5-9-19/h3-5,8-11,18,23-26H,1-2,6-7,12-17H2/p+2/fC22H34N2O2/h23-24H/q+2

InChI_3D 1S/C22H32N2O2/c25-21-11-10-20(18-22(21)26)13-17-24-15-7-2-1-6-14-23-16-12-19-8-4-3-5-9-19/h3-5,8-11,18,23-26H,1-2,6-7,12-17H2/p+2

AuxInfo 1/1/N:15,16,1,2,3,17,18,4,5,6,7,13,14,21,22,19,20,8,9,10,11,12,23,24,25,26/E:(4,5)(8,9)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;s9;s10;;s15;s15;s16;s13;s14;s17;s18;s19s21;s20s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,15.5117,0;-.8697,16.5117,0;.8698,15.5143,0;0,2.0104,0;0,15.0104,0;.0001,17.0156,0;.8743,16.5194,0;0,3.0104,0;0,14.0104,0;0,8.0104,0;0,9.0104,0;0,7.0104,0;0,10.0104,0;0,4.0104,0;0,13.0104,0;0,6.0104,0;0,11.0104,0;0,5.0104,0;0,12.0104,0;-.0043,18.0155,0;1.7396,17.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,15.261,0;-1.3034,16.7604,0;1.3024,15.2636,0;-.5,3.0104,0;.5,3.0104,0;.5,14.0104,0;-.5,14.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,9.0104,0;.5,9.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,10.0104,0;.5,10.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,13.0104,0;-.5,13.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,11.0104,0;.5,11.0104,0;-.5,5.0104,0;.5,12.0104,0;-.4384,18.2636,0;1.7388,17.5207,0;.5,5.0104,0;-.5,12.0104,0;

Duplicates DB12313_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12313_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12313_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12313_p7.sdf

Formula	C₂₂H₃₄N₂O₂
MW	358.52
InChIKey	RYBJORHCUPVNMB-FFDWGGMSNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	15
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	1.5702
PSA	73.68
MR	111.323
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	265.56523
PM7_Total_Energy_ev	-4109.71592
PM7_Electronic_Energy_ev	-30745.05624
PM7_Dipole_Debye	10.6386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.603
PM7_LUMO_Energy_ev	-5.587
PM7_COSMO_Area_square_ang	456.3
PM7_COSMO_Volue_cubic_ang	488.53
PM7_Electron_Affinity_ev	5.587
PM7_Ionization_Energy_ev	12.603
PM7_Energy_Gap_ev	7.016
PM7_Global_Hardness_ev	3.508
PM7_Global_Softness_ev	0.28506271379703535
PM7_Chemical_Potential_ev	-9.095
PM7_Electronigativity_ev	9.095
PM7_Back_Donation_Energy_ev	-0.877
PM7_Electrophilicity_ev	11.790054874572405
OPENEYE_Name	2-(3,4-dihydroxyphenyl)ethyl-[6-(2-phenylethylammonio)hexyl]ammonium
SMILES	c1ccc(cc1)CC[NH2+]CCCCCC[NH2+]CCc2ccc(c(c2)O)O
Canonical_SMILES	Oc1cc(CC[NH2+]CCCCCC[NH2+]CCc2ccccc2)ccc1O
InChI	1/C22H32N2O2/c25-21-11-10-20(18-22(21)26)13-17-24-15-7-2-1-6-14-23-16-12-19-8-4-3-5-9-19/h3-5,8-11,18,23-26H,1-2,6-7,12-17H2/p+2/fC22H34N2O2/h23-24H/q+2
InChI_3D	1S/C22H32N2O2/c25-21-11-10-20(18-22(21)26)13-17-24-15-7-2-1-6-14-23-16-12-19-8-4-3-5-9-19/h3-5,8-11,18,23-26H,1-2,6-7,12-17H2/p+2
AuxInfo	1/1/N:15,16,1,2,3,17,18,4,5,6,7,13,14,21,22,19,20,8,9,10,11,12,23,24,25,26/E:(4,5)(8,9)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;s9;s10;;s15;s15;s16;s13;s14;s17;s18;s19s21;s20s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,15.5117,0;-.8697,16.5117,0;.8698,15.5143,0;0,2.0104,0;0,15.0104,0;.0001,17.0156,0;.8743,16.5194,0;0,3.0104,0;0,14.0104,0;0,8.0104,0;0,9.0104,0;0,7.0104,0;0,10.0104,0;0,4.0104,0;0,13.0104,0;0,6.0104,0;0,11.0104,0;0,5.0104,0;0,12.0104,0;-.0043,18.0155,0;1.7396,17.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,15.261,0;-1.3034,16.7604,0;1.3024,15.2636,0;-.5,3.0104,0;.5,3.0104,0;.5,14.0104,0;-.5,14.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,9.0104,0;.5,9.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,10.0104,0;.5,10.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,13.0104,0;-.5,13.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,11.0104,0;.5,11.0104,0;-.5,5.0104,0;.5,12.0104,0;-.4384,18.2636,0;1.7388,17.5207,0;.5,5.0104,0;-.5,12.0104,0;
Duplicates	DB12313_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12313_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12313_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12313_p7.sdf