CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06446_p0 (5850)

Formula C₂₉H₃₄N₂O₂

MW 442.6

InChIKey LRMJAFKKJLRDLE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.86

logP 4.9494

PSA 24.94

MR 139.899

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.53115

PM7_Total_Energy_ev -4982.27748

PM7_Electronic_Energy_ev -47773.42417

PM7_Dipole_Debye 1.36053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.555

PM7_LUMO_Energy_ev 0.146

PM7_COSMO_Area_square_ang 470

PM7_COSMO_Volue_cubic_ang 574.55

PM7_Electron_Affinity_ev -0.146

PM7_Ionization_Energy_ev 8.555

PM7_Energy_Gap_ev 8.701

PM7_Global_Hardness_ev 4.3505

PM7_Global_Softness_ev 0.22985863693828296

PM7_Chemical_Potential_ev -4.2045

PM7_Electronigativity_ev 4.2045

PM7_Back_Donation_Energy_ev -1.087625

PM7_Electrophilicity_ev 2.031699833352488

OPENEYE_Name 1-benzhydryl-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine

SMILES c1ccc(cc1)C2(OCCO2)CCCN3CCN(CC3)C(c4ccccc4)c5ccccc5

Canonical_SMILES c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)CCCC1(OCCO1)c1ccccc1

InChI 1/C29H34N2O2/c1-4-11-25(12-5-1)28(26-13-6-2-7-14-26)31-21-19-30(20-22-31)18-10-17-29(32-23-24-33-29)27-15-8-3-9-16-27/h1-9,11-16,28H,10,17-24H2

InChI_3D 1S/C29H34N2O2/c1-4-11-25(12-5-1)28(26-13-6-2-7-14-26)31-21-19-30(20-22-31)18-10-17-29(32-23-24-33-29)27-15-8-3-9-16-27/h1-9,11-16,28H,10,17-24H2

AuxInfo 1/0/N:2,3,1,6,7,8,9,4,5,27,12,13,14,15,10,11,26,28,19,20,21,22,23,24,17,18,16,29,25,30,31,32,33/E:(1,2)(4,5,6,7)(8,9)(11,12,13,14)(15,16)(19,20)(21,22)(23,24)(25,26)(32,33)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;s19;s20;;s23;s16;s25;s26;s27;s17s18;s19s20s28;s21s22s29;s23s25;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s27;s28;s28;s29;/rC:-2.8727,-4.1069,0;.8674,7.023,0;4.6278,3.2626,0;-2.2877,-3.2958,0;-2.468,-5.0214,0;1.7349,6.5255,0;-.0001,6.5255,0;4.1303,2.3951,0;4.1303,4.1301,0;-1.288,-3.4002,0;-1.4682,-5.1258,0;1.7349,5.5203,0;-.0001,5.5203,0;3.1251,2.3951,0;3.1251,4.1301,0;-.8731,-4.3158,0;.8674,5.0126,0;2.6174,3.2626,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.2724,-5.3077,0;1.5286,-5.9761,0;.8674,-4.4976,0;.8674,-3.4976,0;.8674,-2.4976,0;.8674,-1.4976,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;1.8636,-4.3935,0;.6598,-5.4804,0;-3.3699,-4.055,0;.8674,7.523,0;5.1278,3.2626,0;-2.492,-2.8395,0;-2.7622,-5.4257,0;2.1676,6.7761,0;-.4327,6.7761,0;4.3809,1.9624,0;4.3809,4.5627,0;-.9955,-2.9947,0;-1.2659,-5.5831,0;2.1686,5.2716,0;-.4338,5.2716,0;2.8764,1.9614,0;2.8764,4.5638,0;-.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;2.7052,-5.0574,0;2.5663,-5.7122,0;1.9005,-6.3103,0;1.2359,-6.3815,0;.3674,-3.4976,0;1.3674,-3.4976,0;.3674,-2.4976,0;1.3674,-2.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,3.2626,0;

Duplicates DB06446_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06446_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06446_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06446_p0.sdf

Formula	C₂₉H₃₄N₂O₂
MW	442.6
InChIKey	LRMJAFKKJLRDLE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.86
logP	4.9494
PSA	24.94
MR	139.899
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.53115
PM7_Total_Energy_ev	-4982.27748
PM7_Electronic_Energy_ev	-47773.42417
PM7_Dipole_Debye	1.36053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.555
PM7_LUMO_Energy_ev	0.146
PM7_COSMO_Area_square_ang	470
PM7_COSMO_Volue_cubic_ang	574.55
PM7_Electron_Affinity_ev	-0.146
PM7_Ionization_Energy_ev	8.555
PM7_Energy_Gap_ev	8.701
PM7_Global_Hardness_ev	4.3505
PM7_Global_Softness_ev	0.22985863693828296
PM7_Chemical_Potential_ev	-4.2045
PM7_Electronigativity_ev	4.2045
PM7_Back_Donation_Energy_ev	-1.087625
PM7_Electrophilicity_ev	2.031699833352488
OPENEYE_Name	1-benzhydryl-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine
SMILES	c1ccc(cc1)C2(OCCO2)CCCN3CCN(CC3)C(c4ccccc4)c5ccccc5
Canonical_SMILES	c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)CCCC1(OCCO1)c1ccccc1
InChI	1/C29H34N2O2/c1-4-11-25(12-5-1)28(26-13-6-2-7-14-26)31-21-19-30(20-22-31)18-10-17-29(32-23-24-33-29)27-15-8-3-9-16-27/h1-9,11-16,28H,10,17-24H2
InChI_3D	1S/C29H34N2O2/c1-4-11-25(12-5-1)28(26-13-6-2-7-14-26)31-21-19-30(20-22-31)18-10-17-29(32-23-24-33-29)27-15-8-3-9-16-27/h1-9,11-16,28H,10,17-24H2
AuxInfo	1/0/N:2,3,1,6,7,8,9,4,5,27,12,13,14,15,10,11,26,28,19,20,21,22,23,24,17,18,16,29,25,30,31,32,33/E:(1,2)(4,5,6,7)(8,9)(11,12,13,14)(15,16)(19,20)(21,22)(23,24)(25,26)(32,33)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;s19;s20;;s23;s16;s25;s26;s27;s17s18;s19s20s28;s21s22s29;s23s25;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s27;s28;s28;s29;/rC:-2.8727,-4.1069,0;.8674,7.023,0;4.6278,3.2626,0;-2.2877,-3.2958,0;-2.468,-5.0214,0;1.7349,6.5255,0;-.0001,6.5255,0;4.1303,2.3951,0;4.1303,4.1301,0;-1.288,-3.4002,0;-1.4682,-5.1258,0;1.7349,5.5203,0;-.0001,5.5203,0;3.1251,2.3951,0;3.1251,4.1301,0;-.8731,-4.3158,0;.8674,5.0126,0;2.6174,3.2626,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.2724,-5.3077,0;1.5286,-5.9761,0;.8674,-4.4976,0;.8674,-3.4976,0;.8674,-2.4976,0;.8674,-1.4976,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;1.8636,-4.3935,0;.6598,-5.4804,0;-3.3699,-4.055,0;.8674,7.523,0;5.1278,3.2626,0;-2.492,-2.8395,0;-2.7622,-5.4257,0;2.1676,6.7761,0;-.4327,6.7761,0;4.3809,1.9624,0;4.3809,4.5627,0;-.9955,-2.9947,0;-1.2659,-5.5831,0;2.1686,5.2716,0;-.4338,5.2716,0;2.8764,1.9614,0;2.8764,4.5638,0;-.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;2.7052,-5.0574,0;2.5663,-5.7122,0;1.9005,-6.3103,0;1.2359,-6.3815,0;.3674,-3.4976,0;1.3674,-3.4976,0;.3674,-2.4976,0;1.3674,-2.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,3.2626,0;
Duplicates	DB06446_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06446_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06446_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06446_p0.sdf