CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13564_s0_p0 (11323)

Formula C₂₃H₃₂N₂O₃

MW 384.52

InChIKey VSTNNAYSCJQCQI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.6161

PSA 45.17

MR 118.805

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.99258

PM7_Total_Energy_ev -4513.39193

PM7_Electronic_Energy_ev -39118.3119

PM7_Dipole_Debye 3.24586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.732

PM7_LUMO_Energy_ev 0.056

PM7_COSMO_Area_square_ang 425.83

PM7_COSMO_Volue_cubic_ang 505.3

PM7_Electron_Affinity_ev -0.056

PM7_Ionization_Energy_ev 8.732

PM7_Energy_Gap_ev 8.788

PM7_Global_Hardness_ev 4.394

PM7_Global_Softness_ev 0.2275830678197542

PM7_Chemical_Potential_ev -4.338

PM7_Electronigativity_ev 4.338

PM7_Back_Donation_Energy_ev -1.0985

PM7_Electrophilicity_ev 2.1413568502503413

OPENEYE_Name (1~{R},2~{S})-1-methoxy-3-[4-[(2~{R})-2-methoxy-2-phenyl-ethyl]piperazin-1-yl]-1-phenyl-propan-2-ol

SMILES c1ccc(cc1)C(CN2CCN(CC2)CC(C(c3ccccc3)OC)O)OC

Canonical_SMILES CO[C@H](c1ccccc1)CN1CCN(CC1)C[C@@H]([C@@H](c1ccccc1)OC)O

InChI 1/C23H32N2O3/c1-27-22(19-9-5-3-6-10-19)18-25-15-13-24(14-16-25)17-21(26)23(28-2)20-11-7-4-8-12-20/h3-12,21-23,26H,13-18H2,1-2H3

InChI_3D 1S/C23H32N2O3/c1-27-22(19-9-5-3-6-10-19)18-25-15-13-24(14-16-25)17-21(26)23(28-2)20-11-7-4-8-12-20/h3-12,21-23,26H,13-18H2,1-2H3/t21-,22-,23+/m0/s1

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,7,8,9,10,15,16,13,14,20,19,11,12,23,21,22,25,24,26,27,28/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;;;;;s11s19;s12;s20s22;s13s14s19;s15s16s20;s23;s17s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;/rC:.8674,-5.508,0;.8674,7.523,0;1.7349,-5.0105,0;-.0001,-5.0105,0;1.7349,7.0255,0;-.0001,7.0255,0;1.7349,-4.0053,0;-.0001,-4.0053,0;1.7349,6.0203,0;-.0001,6.0203,0;.8674,-3.4976,0;.8674,5.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.8674,-2.4976,0;2.8674,4.5126,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-2.4976,0;.8674,4.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,3.5126,0;1.8674,-2.4976,0;1.8674,4.5126,0;.8674,-6.008,0;.8674,8.023,0;2.1675,-5.2611,0;-.4328,-5.2611,0;2.1676,7.2761,0;-.4327,7.2761,0;2.1686,-3.7566,0;-.4339,-3.7566,0;2.1686,5.7716,0;-.4338,5.7716,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.8674,-2.9976,0;2.8674,-1.9976,0;3.3674,-2.4976,0;2.8674,5.0126,0;2.8674,4.0126,0;3.3674,4.5126,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,-2.4976,0;.3674,4.5126,0;1.3674,3.5126,0;-.3826,3.0796,0;

Duplicates DB13564_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13564_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13564_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13564_s0_p0.sdf

Formula	C₂₃H₃₂N₂O₃
MW	384.52
InChIKey	VSTNNAYSCJQCQI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.6161
PSA	45.17
MR	118.805
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.99258
PM7_Total_Energy_ev	-4513.39193
PM7_Electronic_Energy_ev	-39118.3119
PM7_Dipole_Debye	3.24586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.732
PM7_LUMO_Energy_ev	0.056
PM7_COSMO_Area_square_ang	425.83
PM7_COSMO_Volue_cubic_ang	505.3
PM7_Electron_Affinity_ev	-0.056
PM7_Ionization_Energy_ev	8.732
PM7_Energy_Gap_ev	8.788
PM7_Global_Hardness_ev	4.394
PM7_Global_Softness_ev	0.2275830678197542
PM7_Chemical_Potential_ev	-4.338
PM7_Electronigativity_ev	4.338
PM7_Back_Donation_Energy_ev	-1.0985
PM7_Electrophilicity_ev	2.1413568502503413
OPENEYE_Name	(1~{R},2~{S})-1-methoxy-3-[4-[(2~{R})-2-methoxy-2-phenyl-ethyl]piperazin-1-yl]-1-phenyl-propan-2-ol
SMILES	c1ccc(cc1)C(CN2CCN(CC2)CC(C(c3ccccc3)OC)O)OC
Canonical_SMILES	CO[C@H](c1ccccc1)CN1CCN(CC1)C[C@@H]([C@@H](c1ccccc1)OC)O
InChI	1/C23H32N2O3/c1-27-22(19-9-5-3-6-10-19)18-25-15-13-24(14-16-25)17-21(26)23(28-2)20-11-7-4-8-12-20/h3-12,21-23,26H,13-18H2,1-2H3
InChI_3D	1S/C23H32N2O3/c1-27-22(19-9-5-3-6-10-19)18-25-15-13-24(14-16-25)17-21(26)23(28-2)20-11-7-4-8-12-20/h3-12,21-23,26H,13-18H2,1-2H3/t21-,22-,23+/m0/s1
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,7,8,9,10,15,16,13,14,20,19,11,12,23,21,22,25,24,26,27,28/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;;;;;s11s19;s12;s20s22;s13s14s19;s15s16s20;s23;s17s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;/rC:.8674,-5.508,0;.8674,7.523,0;1.7349,-5.0105,0;-.0001,-5.0105,0;1.7349,7.0255,0;-.0001,7.0255,0;1.7349,-4.0053,0;-.0001,-4.0053,0;1.7349,6.0203,0;-.0001,6.0203,0;.8674,-3.4976,0;.8674,5.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.8674,-2.4976,0;2.8674,4.5126,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-2.4976,0;.8674,4.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,3.5126,0;1.8674,-2.4976,0;1.8674,4.5126,0;.8674,-6.008,0;.8674,8.023,0;2.1675,-5.2611,0;-.4328,-5.2611,0;2.1676,7.2761,0;-.4327,7.2761,0;2.1686,-3.7566,0;-.4339,-3.7566,0;2.1686,5.7716,0;-.4338,5.7716,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.8674,-2.9976,0;2.8674,-1.9976,0;3.3674,-2.4976,0;2.8674,5.0126,0;2.8674,4.0126,0;3.3674,4.5126,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,-2.4976,0;.3674,4.5126,0;1.3674,3.5126,0;-.3826,3.0796,0;
Duplicates	DB13564_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13564_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13564_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13564_s0_p0.sdf