CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13395_s0_p0 (11135)

Formula C₂₂H₃₀N₂O₂

MW 354.49

InChIKey QSRHLIUOSXVKTG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 2.9912

PSA 35.94

MR 112.913

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.53344

PM7_Total_Energy_ev -4068.82799

PM7_Electronic_Energy_ev -33324.57489

PM7_Dipole_Debye 2.23244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev 0.105

PM7_COSMO_Area_square_ang 410.94

PM7_COSMO_Volue_cubic_ang 468.9

PM7_Electron_Affinity_ev -0.105

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 8.734

PM7_Global_Hardness_ev 4.367

PM7_Global_Softness_ev 0.2289901534234028

PM7_Chemical_Potential_ev -4.262

PM7_Electronigativity_ev 4.262

PM7_Back_Donation_Energy_ev -1.09175

PM7_Electrophilicity_ev 2.0797623082207464

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

SMILES c1ccc(cc1)C(CCN2CCN(CC2)CC(c3ccccc3)OC)O

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

InChI 1/C22H30N2O2/c1-26-22(20-10-6-3-7-11-20)18-24-16-14-23(15-17-24)13-12-21(25)19-8-4-2-5-9-19/h2-11,21-22,25H,12-18H2,1H3

InChI_3D 1S/C22H30N2O2/c1-26-22(20-10-6-3-7-11-20)18-24-16-14-23(15-17-24)13-12-21(25)19-8-4-2-5-9-19/h2-11,21-22,25H,12-18H2,1H3/t21-,22-/m0/s1

AuxInfo 1/0/N:17,1,2,3,4,5,6,7,8,9,10,18,19,13,14,15,16,20,11,12,21,22,23,24,25,26/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;;;s18;;s11s18;s12s20;s13s14s19;s15s16s20;s21;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;/rC:.8674,-6.508,0;.8674,6.523,0;-.0001,-6.0105,0;1.7349,-6.0105,0;1.7349,6.0255,0;-.0001,6.0255,0;-.0001,-5.0053,0;1.7349,-5.0053,0;1.7349,5.0203,0;-.0001,5.0203,0;.8674,-4.4976,0;.8674,4.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.8674,3.5126,0;.8674,-2.4976,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-3.4976,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,-3.4976,0;1.8674,3.5126,0;.8674,-7.008,0;.8674,7.023,0;-.4328,-6.2611,0;2.1675,-6.2611,0;2.1675,6.2761,0;-.4327,6.2761,0;-.4338,-4.7566,0;2.1686,-4.7566,0;2.1686,4.7716,0;-.4338,4.7716,0;-.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;2.8674,4.0126,0;2.8674,3.0126,0;3.3674,3.5126,0;1.3674,-2.4976,0;.3674,-2.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;1.3674,-3.4976,0;.3674,3.5126,0;-.3826,-3.0646,0;

Duplicates DB13395_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13395_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13395_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13395_s0_p0.sdf

Formula	C₂₂H₃₀N₂O₂
MW	354.49
InChIKey	QSRHLIUOSXVKTG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	2.9912
PSA	35.94
MR	112.913
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.53344
PM7_Total_Energy_ev	-4068.82799
PM7_Electronic_Energy_ev	-33324.57489
PM7_Dipole_Debye	2.23244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	0.105
PM7_COSMO_Area_square_ang	410.94
PM7_COSMO_Volue_cubic_ang	468.9
PM7_Electron_Affinity_ev	-0.105
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	8.734
PM7_Global_Hardness_ev	4.367
PM7_Global_Softness_ev	0.2289901534234028
PM7_Chemical_Potential_ev	-4.262
PM7_Electronigativity_ev	4.262
PM7_Back_Donation_Energy_ev	-1.09175
PM7_Electrophilicity_ev	2.0797623082207464
OPENEYE_Name	(1~{S})-3-[4-[(2~{R})-2-methoxy-2-phenyl-ethyl]piperazin-1-yl]-1-phenyl-propan-1-ol
SMILES	c1ccc(cc1)C(CCN2CCN(CC2)CC(c3ccccc3)OC)O
Canonical_SMILES	CO[C@H](c1ccccc1)CN1CCN(CC1)CC[C@@H](c1ccccc1)O
InChI	1/C22H30N2O2/c1-26-22(20-10-6-3-7-11-20)18-24-16-14-23(15-17-24)13-12-21(25)19-8-4-2-5-9-19/h2-11,21-22,25H,12-18H2,1H3
InChI_3D	1S/C22H30N2O2/c1-26-22(20-10-6-3-7-11-20)18-24-16-14-23(15-17-24)13-12-21(25)19-8-4-2-5-9-19/h2-11,21-22,25H,12-18H2,1H3/t21-,22-/m0/s1
AuxInfo	1/0/N:17,1,2,3,4,5,6,7,8,9,10,18,19,13,14,15,16,20,11,12,21,22,23,24,25,26/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;;;s18;;s11s18;s12s20;s13s14s19;s15s16s20;s21;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;/rC:.8674,-6.508,0;.8674,6.523,0;-.0001,-6.0105,0;1.7349,-6.0105,0;1.7349,6.0255,0;-.0001,6.0255,0;-.0001,-5.0053,0;1.7349,-5.0053,0;1.7349,5.0203,0;-.0001,5.0203,0;.8674,-4.4976,0;.8674,4.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.8674,3.5126,0;.8674,-2.4976,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-3.4976,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,-3.4976,0;1.8674,3.5126,0;.8674,-7.008,0;.8674,7.023,0;-.4328,-6.2611,0;2.1675,-6.2611,0;2.1675,6.2761,0;-.4327,6.2761,0;-.4338,-4.7566,0;2.1686,-4.7566,0;2.1686,4.7716,0;-.4338,4.7716,0;-.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;2.8674,4.0126,0;2.8674,3.0126,0;3.3674,3.5126,0;1.3674,-2.4976,0;.3674,-2.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;1.3674,-3.4976,0;.3674,3.5126,0;-.3826,-3.0646,0;
Duplicates	DB13395_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13395_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13395_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13395_s0_p0.sdf