CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12313_p0 (10068)

Formula C₂₂H₃₂N₂O₂

MW 356.51

InChIKey RYBJORHCUPVNMB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 15

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 4.4044

PSA 64.52

MR 108.807

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.91886

PM7_Total_Energy_ev -4097.14409

PM7_Electronic_Energy_ev -30033.54731

PM7_Dipole_Debye 4.05578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -0.13

PM7_COSMO_Area_square_ang 449.82

PM7_COSMO_Volue_cubic_ang 480.83

PM7_Electron_Affinity_ev 0.13

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 8.671

PM7_Global_Hardness_ev 4.3355

PM7_Global_Softness_ev 0.23065390381732212

PM7_Chemical_Potential_ev -4.4655

PM7_Electronigativity_ev 4.4655

PM7_Back_Donation_Energy_ev -1.083875

PM7_Electrophilicity_ev 2.2996990254872562

OPENEYE_Name 4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]benzene-1,2-diol

SMILES c1ccc(cc1)CCNCCCCCCNCCc2ccc(c(c2)O)O

Canonical_SMILES Oc1cc(CCNCCCCCCNCCc2ccccc2)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

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

AuxInfo 1/0/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)/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.9275,12.0117,0;-6.9319,13.0117,0;-5.1924,12.0143,0;0,2.0104,0;-6.0622,11.5104,0;-6.0621,13.5156,0;-5.1879,13.0194,0;0,3.0104,0;-6.0622,10.5104,0;-2.5981,6.5104,0;-3.4641,7.0104,0;-1.7321,6.0104,0;-4.3301,7.5104,0;0,4.0104,0;-6.0622,9.5104,0;-.866,5.5104,0;-5.1962,8.0104,0;0,5.0104,0;-6.0622,8.5104,0;-6.0665,14.5155,0;-4.3226,13.5207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.3602,11.761,0;-7.3656,13.2604,0;-4.7597,11.7636,0;-.5,3.0104,0;.5,3.0104,0;-5.5622,10.5104,0;-6.5622,10.5104,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-3.7141,6.5774,0;-3.2141,7.4434,0;-1.4821,6.4434,0;-1.9821,5.5774,0;-4.5801,7.0774,0;-4.0801,7.9434,0;-.5,4.0104,0;.5,4.0104,0;-5.5622,9.5104,0;-6.5622,9.5104,0;-.616,5.9434,0;-1.116,5.0774,0;-5.4462,7.5774,0;-4.9462,8.4434,0;.433,5.2604,0;-6.4952,8.2604,0;-6.5006,14.7636,0;-4.3233,14.0207,0;

Duplicates DB12313_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12313_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12313_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12313_p0.sdf

Formula	C₂₂H₃₂N₂O₂
MW	356.51
InChIKey	RYBJORHCUPVNMB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	15
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	4.4044
PSA	64.52
MR	108.807
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.91886
PM7_Total_Energy_ev	-4097.14409
PM7_Electronic_Energy_ev	-30033.54731
PM7_Dipole_Debye	4.05578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-0.13
PM7_COSMO_Area_square_ang	449.82
PM7_COSMO_Volue_cubic_ang	480.83
PM7_Electron_Affinity_ev	0.13
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	8.671
PM7_Global_Hardness_ev	4.3355
PM7_Global_Softness_ev	0.23065390381732212
PM7_Chemical_Potential_ev	-4.4655
PM7_Electronigativity_ev	4.4655
PM7_Back_Donation_Energy_ev	-1.083875
PM7_Electrophilicity_ev	2.2996990254872562
OPENEYE_Name	4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]benzene-1,2-diol
SMILES	c1ccc(cc1)CCNCCCCCCNCCc2ccc(c(c2)O)O
Canonical_SMILES	Oc1cc(CCNCCCCCCNCCc2ccccc2)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
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
AuxInfo	1/0/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)/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.9275,12.0117,0;-6.9319,13.0117,0;-5.1924,12.0143,0;0,2.0104,0;-6.0622,11.5104,0;-6.0621,13.5156,0;-5.1879,13.0194,0;0,3.0104,0;-6.0622,10.5104,0;-2.5981,6.5104,0;-3.4641,7.0104,0;-1.7321,6.0104,0;-4.3301,7.5104,0;0,4.0104,0;-6.0622,9.5104,0;-.866,5.5104,0;-5.1962,8.0104,0;0,5.0104,0;-6.0622,8.5104,0;-6.0665,14.5155,0;-4.3226,13.5207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.3602,11.761,0;-7.3656,13.2604,0;-4.7597,11.7636,0;-.5,3.0104,0;.5,3.0104,0;-5.5622,10.5104,0;-6.5622,10.5104,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-3.7141,6.5774,0;-3.2141,7.4434,0;-1.4821,6.4434,0;-1.9821,5.5774,0;-4.5801,7.0774,0;-4.0801,7.9434,0;-.5,4.0104,0;.5,4.0104,0;-5.5622,9.5104,0;-6.5622,9.5104,0;-.616,5.9434,0;-1.116,5.0774,0;-5.4462,7.5774,0;-4.9462,8.4434,0;.433,5.2604,0;-6.4952,8.2604,0;-6.5006,14.7636,0;-4.3233,14.0207,0;
Duplicates	DB12313_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12313_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12313_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12313_p0.sdf