CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00568_p0 (615)

Formula C₂₆H₂₈N₂

MW 368.52

InChIKey DERZBLKQOCDDDZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.82

logP 4.9828

PSA 6.48

MR 125.857

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.33736

PM7_Total_Energy_ev -3941.91358

PM7_Electronic_Energy_ev -34203.52501

PM7_Dipole_Debye 0.48307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.748

PM7_LUMO_Energy_ev -0.081

PM7_COSMO_Area_square_ang 420.82

PM7_COSMO_Volue_cubic_ang 489.96

PM7_Electron_Affinity_ev 0.081

PM7_Ionization_Energy_ev 8.748

PM7_Energy_Gap_ev 8.667

PM7_Global_Hardness_ev 4.3335

PM7_Global_Softness_ev 0.23076035537094727

PM7_Chemical_Potential_ev -4.4145

PM7_Electronigativity_ev 4.4145

PM7_Back_Donation_Energy_ev -1.083375

PM7_Electrophilicity_ev 2.2485070093457944

OPENEYE_Name 1-benzhydryl-4-[(~{E})-cinnamyl]piperazine

SMILES c1ccc(cc1)C=CCN2CCN(CC2)C(c3ccccc3)c4ccccc4

Canonical_SMILES c1ccc(cc1)/C=C/CN1CCN(CC1)C(c1ccccc1)c1ccccc1

InChI 1/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2

InChI_3D 1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,20,10,11,19,12,13,14,15,25,21,22,23,24,16,17,18,26,27,28/E:(2,3)(4,5)(6,7,8,9)(11,12)(14,15,16,17)(19,20)(21,22)(24,25)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s16;w19;;;s21;s22;s20;s17s18;s21s22s25;s23s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:1.7334,-6.008,0;.8674,7.023,0;4.6278,3.2626,0;.8659,-5.5105,0;2.6009,-5.5105,0;1.7349,6.5255,0;-.0001,6.5255,0;4.1303,2.3951,0;4.1303,4.1301,0;.8659,-4.5053,0;2.6009,-4.5053,0;1.7349,5.5203,0;-.0001,5.5203,0;3.1251,2.3951,0;3.1251,4.1301,0;1.7334,-3.9976,0;.8674,5.0126,0;2.6174,3.2626,0;1.7334,-2.9976,0;.8674,-2.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-6.508,0;.8674,7.523,0;5.1278,3.2626,0;.4333,-5.7611,0;3.0336,-5.7611,0;2.1676,6.7761,0;-.4327,6.7761,0;4.3809,1.9624,0;4.3809,4.5627,0;.4322,-4.2566,0;3.0347,-4.2566,0;2.1686,5.2716,0;-.4338,5.2716,0;2.8764,1.9614,0;2.8764,4.5638,0;2.1664,-2.7476,0;.4344,-2.7476,0;-.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;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,3.2626,0;

Duplicates DB00568_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00568_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00568_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00568_p0.sdf

Formula	C₂₆H₂₈N₂
MW	368.52
InChIKey	DERZBLKQOCDDDZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.82
logP	4.9828
PSA	6.48
MR	125.857
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.33736
PM7_Total_Energy_ev	-3941.91358
PM7_Electronic_Energy_ev	-34203.52501
PM7_Dipole_Debye	0.48307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.748
PM7_LUMO_Energy_ev	-0.081
PM7_COSMO_Area_square_ang	420.82
PM7_COSMO_Volue_cubic_ang	489.96
PM7_Electron_Affinity_ev	0.081
PM7_Ionization_Energy_ev	8.748
PM7_Energy_Gap_ev	8.667
PM7_Global_Hardness_ev	4.3335
PM7_Global_Softness_ev	0.23076035537094727
PM7_Chemical_Potential_ev	-4.4145
PM7_Electronigativity_ev	4.4145
PM7_Back_Donation_Energy_ev	-1.083375
PM7_Electrophilicity_ev	2.2485070093457944
OPENEYE_Name	1-benzhydryl-4-[(~{E})-cinnamyl]piperazine
SMILES	c1ccc(cc1)C=CCN2CCN(CC2)C(c3ccccc3)c4ccccc4
Canonical_SMILES	c1ccc(cc1)/C=C/CN1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI	1/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2
InChI_3D	1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,20,10,11,19,12,13,14,15,25,21,22,23,24,16,17,18,26,27,28/E:(2,3)(4,5)(6,7,8,9)(11,12)(14,15,16,17)(19,20)(21,22)(24,25)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s16;w19;;;s21;s22;s20;s17s18;s21s22s25;s23s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:1.7334,-6.008,0;.8674,7.023,0;4.6278,3.2626,0;.8659,-5.5105,0;2.6009,-5.5105,0;1.7349,6.5255,0;-.0001,6.5255,0;4.1303,2.3951,0;4.1303,4.1301,0;.8659,-4.5053,0;2.6009,-4.5053,0;1.7349,5.5203,0;-.0001,5.5203,0;3.1251,2.3951,0;3.1251,4.1301,0;1.7334,-3.9976,0;.8674,5.0126,0;2.6174,3.2626,0;1.7334,-2.9976,0;.8674,-2.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-6.508,0;.8674,7.523,0;5.1278,3.2626,0;.4333,-5.7611,0;3.0336,-5.7611,0;2.1676,6.7761,0;-.4327,6.7761,0;4.3809,1.9624,0;4.3809,4.5627,0;.4322,-4.2566,0;3.0347,-4.2566,0;2.1686,5.2716,0;-.4338,5.2716,0;2.8764,1.9614,0;2.8764,4.5638,0;2.1664,-2.7476,0;.4344,-2.7476,0;-.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;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,3.2626,0;
Duplicates	DB00568_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00568_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00568_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00568_p0.sdf