CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08936_s0_p0 (8552)

Formula C₁₈H₂₁ClN₂

MW 300.83

InChIKey WFNAKBGANONZEQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 4

logP 3.5526

PSA 6.48

MR 96.448

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.55585

PM7_Total_Energy_ev -3132.62516

PM7_Electronic_Energy_ev -24290.0687

PM7_Dipole_Debye 2.58317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.765

PM7_LUMO_Energy_ev -0.245

PM7_COSMO_Area_square_ang 327.69

PM7_COSMO_Volue_cubic_ang 379.17

PM7_Electron_Affinity_ev 0.245

PM7_Ionization_Energy_ev 8.765

PM7_Energy_Gap_ev 8.52

PM7_Global_Hardness_ev 4.26

PM7_Global_Softness_ev 0.2347417840375587

PM7_Chemical_Potential_ev -4.505

PM7_Electronigativity_ev 4.505

PM7_Back_Donation_Energy_ev -1.065

PM7_Electrophilicity_ev 2.382045187793427

OPENEYE_Name 1-[(~{R})-(4-chlorophenyl)-phenyl-methyl]-4-methyl-piperazine

SMILES c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)C

Canonical_SMILES CN1CCN(CC1)[C@@H](c1ccc(cc1)Cl)c1ccccc1

InChI 1/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3

InChI_3D 1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3/t18-/m1/s1

AuxInfo 1/0/N:17,1,2,3,4,5,6,7,8,9,13,14,15,16,10,11,12,18,21,19,20/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:42cCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;;s10s11;s13s14s17;s15s16s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;/rC:.8674,7.023,0;1.7349,6.5255,0;-.0001,6.5255,0;1.7349,5.5203,0;-.0001,5.5203,0;3.1149,4.1301,0;3.1149,2.3951,0;4.1201,4.1301,0;4.1201,2.3951,0;.8674,5.0126,0;2.6174,3.2626,0;4.6278,3.2626,0;;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;5.6278,3.2626,0;.8674,7.523,0;2.1676,6.7761,0;-.4327,6.7761,0;2.1686,5.2716,0;-.4338,5.2716,0;2.8643,4.5627,0;2.8643,1.9625,0;4.3688,4.5638,0;4.3688,1.9614,0;-.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 DB08936_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08936_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08936_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08936_s0_p0.sdf

Formula	C₁₈H₂₁ClN₂
MW	300.83
InChIKey	WFNAKBGANONZEQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	4
logP	3.5526
PSA	6.48
MR	96.448
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.55585
PM7_Total_Energy_ev	-3132.62516
PM7_Electronic_Energy_ev	-24290.0687
PM7_Dipole_Debye	2.58317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.765
PM7_LUMO_Energy_ev	-0.245
PM7_COSMO_Area_square_ang	327.69
PM7_COSMO_Volue_cubic_ang	379.17
PM7_Electron_Affinity_ev	0.245
PM7_Ionization_Energy_ev	8.765
PM7_Energy_Gap_ev	8.52
PM7_Global_Hardness_ev	4.26
PM7_Global_Softness_ev	0.2347417840375587
PM7_Chemical_Potential_ev	-4.505
PM7_Electronigativity_ev	4.505
PM7_Back_Donation_Energy_ev	-1.065
PM7_Electrophilicity_ev	2.382045187793427
OPENEYE_Name	1-[(~{R})-(4-chlorophenyl)-phenyl-methyl]-4-methyl-piperazine
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)C
Canonical_SMILES	CN1CCN(CC1)[C@@H](c1ccc(cc1)Cl)c1ccccc1
InChI	1/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3
InChI_3D	1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3/t18-/m1/s1
AuxInfo	1/0/N:17,1,2,3,4,5,6,7,8,9,13,14,15,16,10,11,12,18,21,19,20/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:42cCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;;s10s11;s13s14s17;s15s16s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;/rC:.8674,7.023,0;1.7349,6.5255,0;-.0001,6.5255,0;1.7349,5.5203,0;-.0001,5.5203,0;3.1149,4.1301,0;3.1149,2.3951,0;4.1201,4.1301,0;4.1201,2.3951,0;.8674,5.0126,0;2.6174,3.2626,0;4.6278,3.2626,0;;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;5.6278,3.2626,0;.8674,7.523,0;2.1676,6.7761,0;-.4327,6.7761,0;2.1686,5.2716,0;-.4338,5.2716,0;2.8643,4.5627,0;2.8643,1.9625,0;4.3688,4.5638,0;4.3688,1.9614,0;-.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	DB08936_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08936_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08936_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08936_s0_p0.sdf