CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01176_p0 (1375)

Formula C₁₈H₂₂N₂

MW 266.39

InChIKey UVKZSORBKUEBAZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 3.38

logP 2.8992

PSA 6.48

MR 91.438

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.36826

PM7_Total_Energy_ev -2879.05545

PM7_Electronic_Energy_ev -22515.46144

PM7_Dipole_Debye 0.56791

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.652

PM7_LUMO_Energy_ev 0.12

PM7_COSMO_Area_square_ang 307.97

PM7_COSMO_Volue_cubic_ang 356.12

PM7_Electron_Affinity_ev -0.12

PM7_Ionization_Energy_ev 8.652

PM7_Energy_Gap_ev 8.772

PM7_Global_Hardness_ev 4.386

PM7_Global_Softness_ev 0.22799817601459188

PM7_Chemical_Potential_ev -4.266

PM7_Electronigativity_ev 4.266

PM7_Back_Donation_Energy_ev -1.0965

PM7_Electrophilicity_ev 2.074641586867305

OPENEYE_Name 1-benzhydryl-4-methyl-piperazine

SMILES c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)C

Canonical_SMILES CN1CCN(CC1)C(c1ccccc1)c1ccccc1

InChI 1/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3

InChI_3D 1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3

AuxInfo 1/0/N:17,1,2,3,4,5,6,7,8,9,10,13,14,15,16,11,12,18,19,20/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/rA:42nCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;;s11s12;s13s14s17;s15s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;/rC:.8674,7.023,0;4.6278,3.2626,0;1.7349,6.5255,0;-.0001,6.5255,0;4.1303,2.3951,0;4.1303,4.1301,0;1.7349,5.5203,0;-.0001,5.5203,0;3.1251,2.3951,0;3.1251,4.1301,0;.8674,5.0126,0;2.6174,3.2626,0;;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;.8674,7.523,0;5.1278,3.2626,0;2.1676,6.7761,0;-.4327,6.7761,0;4.3809,1.9624,0;4.3809,4.5627,0;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;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;.3674,3.2626,0;

Duplicates DB01176_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01176_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01176_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01176_p0.sdf

Formula	C₁₈H₂₂N₂
MW	266.39
InChIKey	UVKZSORBKUEBAZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	3.38
logP	2.8992
PSA	6.48
MR	91.438
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.36826
PM7_Total_Energy_ev	-2879.05545
PM7_Electronic_Energy_ev	-22515.46144
PM7_Dipole_Debye	0.56791
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.652
PM7_LUMO_Energy_ev	0.12
PM7_COSMO_Area_square_ang	307.97
PM7_COSMO_Volue_cubic_ang	356.12
PM7_Electron_Affinity_ev	-0.12
PM7_Ionization_Energy_ev	8.652
PM7_Energy_Gap_ev	8.772
PM7_Global_Hardness_ev	4.386
PM7_Global_Softness_ev	0.22799817601459188
PM7_Chemical_Potential_ev	-4.266
PM7_Electronigativity_ev	4.266
PM7_Back_Donation_Energy_ev	-1.0965
PM7_Electrophilicity_ev	2.074641586867305
OPENEYE_Name	1-benzhydryl-4-methyl-piperazine
SMILES	c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)C
Canonical_SMILES	CN1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI	1/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
InChI_3D	1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
AuxInfo	1/0/N:17,1,2,3,4,5,6,7,8,9,10,13,14,15,16,11,12,18,19,20/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/rA:42nCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;;s11s12;s13s14s17;s15s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;/rC:.8674,7.023,0;4.6278,3.2626,0;1.7349,6.5255,0;-.0001,6.5255,0;4.1303,2.3951,0;4.1303,4.1301,0;1.7349,5.5203,0;-.0001,5.5203,0;3.1251,2.3951,0;3.1251,4.1301,0;.8674,5.0126,0;2.6174,3.2626,0;;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;.8674,7.523,0;5.1278,3.2626,0;2.1676,6.7761,0;-.4327,6.7761,0;4.3809,1.9624,0;4.3809,4.5627,0;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;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;.3674,3.2626,0;
Duplicates	DB01176_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01176_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01176_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01176_p0.sdf