CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15578_p0 (12520)

Formula C₂₂H₃₁NO₂

MW 341.49

InChIKey DUXZAXCGJSBGDW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 4.5253

PSA 43.7

MR 105.398

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.15344

PM7_Total_Energy_ev -3897.24281

PM7_Electronic_Energy_ev -34640.7297

PM7_Dipole_Debye 1.71798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.157

PM7_LUMO_Energy_ev 0.154

PM7_COSMO_Area_square_ang 371.45

PM7_COSMO_Volue_cubic_ang 463.71

PM7_Electron_Affinity_ev -0.154

PM7_Ionization_Energy_ev 8.157

PM7_Energy_Gap_ev 8.311

PM7_Global_Hardness_ev 4.1555

PM7_Global_Softness_ev 0.24064492840813378

PM7_Chemical_Potential_ev -4.0015

PM7_Electronigativity_ev 4.0015

PM7_Back_Donation_Energy_ev -1.038875

PM7_Electrophilicity_ev 1.9266035675610635

OPENEYE_Name 2-[(1~{R})-3-(diisopropylamino)-1-phenyl-propyl]-4-(hydroxymethyl)phenol

SMILES c1ccc(cc1)C(c2cc(ccc2O)CO)CCN(C(C)C)C(C)C

Canonical_SMILES OCc1ccc(c(c1)[C@@H](c1ccccc1)CCN(C(C)C)C(C)C)O

InChI 1/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3

InChI_3D 1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/t20-/m1/s1

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,5,6,7,18,19,8,17,21,22,10,9,20,11,12,23,25,24/E:(1,2,3,4)(6,7)(8,9)(16,17)/rA:56cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;s10;;s18;s9s11s18;s13s14;s15s16;s19s21s22;s12;s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0089,6.7655,0;.8631,6.2655,0;-.872,5.2604,0;0,2.0104,0;-.8721,6.2605,0;0,4.7604,0;.872,5.2604,0;-4,1.2783,0;-2.634,1.6444,0;-2.634,4.3764,0;-4.366,3.3764,0;-1.7396,6.7579,0;-1,3.0104,0;-2,3.0104,0;0,3.0104,0;-3.5,2.1444,0;-3.5,3.8764,0;-3,3.0104,0;1.7395,4.763,0;-2.6071,7.2553,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0111,7.2655,0;1.2946,6.5181,0;-1.3046,5.0098,0;-4.433,1.5283,0;-3.567,1.0283,0;-4.25,.8453,0;-2.384,2.0774,0;-2.884,1.2114,0;-2.201,1.3944,0;-2.384,3.9434,0;-2.201,4.6264,0;-2.884,4.8094,0;-4.116,2.9434,0;-4.616,3.8094,0;-4.799,3.1264,0;-1.9883,6.3242,0;-1.4908,7.1917,0;-1,3.5104,0;-1,2.5104,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;-3.933,2.3944,0;-3.75,4.3094,0;2.1717,5.0142,0;-3.0393,7.0041,0;

Duplicates DB15578_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15578_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15578_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15578_p0.sdf

Formula	C₂₂H₃₁NO₂
MW	341.49
InChIKey	DUXZAXCGJSBGDW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	4.5253
PSA	43.7
MR	105.398
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.15344
PM7_Total_Energy_ev	-3897.24281
PM7_Electronic_Energy_ev	-34640.7297
PM7_Dipole_Debye	1.71798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.157
PM7_LUMO_Energy_ev	0.154
PM7_COSMO_Area_square_ang	371.45
PM7_COSMO_Volue_cubic_ang	463.71
PM7_Electron_Affinity_ev	-0.154
PM7_Ionization_Energy_ev	8.157
PM7_Energy_Gap_ev	8.311
PM7_Global_Hardness_ev	4.1555
PM7_Global_Softness_ev	0.24064492840813378
PM7_Chemical_Potential_ev	-4.0015
PM7_Electronigativity_ev	4.0015
PM7_Back_Donation_Energy_ev	-1.038875
PM7_Electrophilicity_ev	1.9266035675610635
OPENEYE_Name	2-[(1~{R})-3-(diisopropylamino)-1-phenyl-propyl]-4-(hydroxymethyl)phenol
SMILES	c1ccc(cc1)C(c2cc(ccc2O)CO)CCN(C(C)C)C(C)C
Canonical_SMILES	OCc1ccc(c(c1)[C@@H](c1ccccc1)CCN(C(C)C)C(C)C)O
InChI	1/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3
InChI_3D	1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/t20-/m1/s1
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,5,6,7,18,19,8,17,21,22,10,9,20,11,12,23,25,24/E:(1,2,3,4)(6,7)(8,9)(16,17)/rA:56cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;s10;;s18;s9s11s18;s13s14;s15s16;s19s21s22;s12;s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0089,6.7655,0;.8631,6.2655,0;-.872,5.2604,0;0,2.0104,0;-.8721,6.2605,0;0,4.7604,0;.872,5.2604,0;-4,1.2783,0;-2.634,1.6444,0;-2.634,4.3764,0;-4.366,3.3764,0;-1.7396,6.7579,0;-1,3.0104,0;-2,3.0104,0;0,3.0104,0;-3.5,2.1444,0;-3.5,3.8764,0;-3,3.0104,0;1.7395,4.763,0;-2.6071,7.2553,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0111,7.2655,0;1.2946,6.5181,0;-1.3046,5.0098,0;-4.433,1.5283,0;-3.567,1.0283,0;-4.25,.8453,0;-2.384,2.0774,0;-2.884,1.2114,0;-2.201,1.3944,0;-2.384,3.9434,0;-2.201,4.6264,0;-2.884,4.8094,0;-4.116,2.9434,0;-4.616,3.8094,0;-4.799,3.1264,0;-1.9883,6.3242,0;-1.4908,7.1917,0;-1,3.5104,0;-1,2.5104,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;-3.933,2.3944,0;-3.75,4.3094,0;2.1717,5.0142,0;-3.0393,7.0041,0;
Duplicates	DB15578_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15578_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15578_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15578_p0.sdf