CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08990_s0_p0 (8621)

Formula C₂₄H₃₂N₂O₂

MW 380.53

InChIKey BSHWLCACYCVCJE-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 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 3.7766

PSA 32.78

MR 121.787

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.76227

PM7_Total_Energy_ev -4341.58386

PM7_Electronic_Energy_ev -37324.30587

PM7_Dipole_Debye 2.42314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.649

PM7_LUMO_Energy_ev -0.573

PM7_COSMO_Area_square_ang 437.22

PM7_COSMO_Volue_cubic_ang 504.75

PM7_Electron_Affinity_ev 0.573

PM7_Ionization_Energy_ev 8.649

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -4.611

PM7_Electronigativity_ev 4.611

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 2.6326549034175333

OPENEYE_Name (2~{R})-3-[4-[(2~{R})-2-ethoxy-2-phenyl-ethyl]piperazin-1-yl]-2-methyl-1-phenyl-propan-1-one

SMILES c1ccc(cc1)C(=O)C(C)CN2CCN(CC2)CC(c3ccccc3)OCC

Canonical_SMILES CCO[C@H](c1ccccc1)CN1CCN(CC1)C[C@H](C(=O)c1ccccc1)C

InChI 1/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3

InChI_3D 1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3/t20-,23+/m1/s1

AuxInfo 1/0/N:18,19,22,2,1,5,6,3,4,9,10,7,8,16,17,14,15,21,20,24,12,11,23,13,26,25,27,28/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;s14;s15;;;;;s18;s12s20;s13s19s21;s14s15s20;s16s17s21;d13;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:-2.0128,6.7692,0;.8674,-5.508,0;-1.0128,6.7721,0;-2.5153,5.9046,0;-.0001,-5.0105,0;1.7349,-5.0105,0;-.5102,5.9016,0;-2.0127,5.0341,0;-.0001,-4.0053,0;1.7349,-4.0053,0;-1.0076,5.0281,0;.8674,-3.4976,0;-.1326,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.1326,-2.4976,0;.8674,4.5126,0;.8674,-1.4976,0;.8674,2.5126,0;-1.1326,-2.4976,0;.8674,-2.4976,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.6326,2.6466,0;-.1326,-2.4976,0;-2.2628,7.2022,0;.8674,-6.008,0;-.7634,7.2055,0;-3.0153,5.9053,0;-.4328,-5.2611,0;2.1675,-5.2611,0;-.0102,5.9031,0;-2.264,4.6018,0;-.4338,-3.7566,0;2.1686,-3.7566,0;-.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;-2.1326,-2.9976,0;-2.1326,-1.9976,0;-2.6326,-2.4976,0;1.3674,4.5126,0;.3674,4.5126,0;.8674,5.0126,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;-1.1326,-1.9976,0;-1.1326,-2.9976,0;1.3674,-2.4976,0;1.3674,3.5126,0;

Duplicates DB08990_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08990_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08990_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08990_s0_p0.sdf

Formula	C₂₄H₃₂N₂O₂
MW	380.53
InChIKey	BSHWLCACYCVCJE-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	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	3.7766
PSA	32.78
MR	121.787
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.76227
PM7_Total_Energy_ev	-4341.58386
PM7_Electronic_Energy_ev	-37324.30587
PM7_Dipole_Debye	2.42314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.649
PM7_LUMO_Energy_ev	-0.573
PM7_COSMO_Area_square_ang	437.22
PM7_COSMO_Volue_cubic_ang	504.75
PM7_Electron_Affinity_ev	0.573
PM7_Ionization_Energy_ev	8.649
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-4.611
PM7_Electronigativity_ev	4.611
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	2.6326549034175333
OPENEYE_Name	(2~{R})-3-[4-[(2~{R})-2-ethoxy-2-phenyl-ethyl]piperazin-1-yl]-2-methyl-1-phenyl-propan-1-one
SMILES	c1ccc(cc1)C(=O)C(C)CN2CCN(CC2)CC(c3ccccc3)OCC
Canonical_SMILES	CCO[C@H](c1ccccc1)CN1CCN(CC1)C[C@H](C(=O)c1ccccc1)C
InChI	1/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3
InChI_3D	1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3/t20-,23+/m1/s1
AuxInfo	1/0/N:18,19,22,2,1,5,6,3,4,9,10,7,8,16,17,14,15,21,20,24,12,11,23,13,26,25,27,28/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;s14;s15;;;;;s18;s12s20;s13s19s21;s14s15s20;s16s17s21;d13;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:-2.0128,6.7692,0;.8674,-5.508,0;-1.0128,6.7721,0;-2.5153,5.9046,0;-.0001,-5.0105,0;1.7349,-5.0105,0;-.5102,5.9016,0;-2.0127,5.0341,0;-.0001,-4.0053,0;1.7349,-4.0053,0;-1.0076,5.0281,0;.8674,-3.4976,0;-.1326,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.1326,-2.4976,0;.8674,4.5126,0;.8674,-1.4976,0;.8674,2.5126,0;-1.1326,-2.4976,0;.8674,-2.4976,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.6326,2.6466,0;-.1326,-2.4976,0;-2.2628,7.2022,0;.8674,-6.008,0;-.7634,7.2055,0;-3.0153,5.9053,0;-.4328,-5.2611,0;2.1675,-5.2611,0;-.0102,5.9031,0;-2.264,4.6018,0;-.4338,-3.7566,0;2.1686,-3.7566,0;-.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;-2.1326,-2.9976,0;-2.1326,-1.9976,0;-2.6326,-2.4976,0;1.3674,4.5126,0;.3674,4.5126,0;.8674,5.0126,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;-1.1326,-1.9976,0;-1.1326,-2.9976,0;1.3674,-2.4976,0;1.3674,3.5126,0;
Duplicates	DB08990_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08990_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08990_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08990_s0_p0.sdf