CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15979_s0_p0 (12696)

Formula C₁₉H₂₃ClN₂

MW 314.86

InChIKey WEUCDJCFJHYFRL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

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 4.49

logP 3.9427

PSA 6.48

MR 101.255

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.37415

PM7_Total_Energy_ev -3282.12754

PM7_Electronic_Energy_ev -26515.9374

PM7_Dipole_Debye 4.66533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.54

PM7_LUMO_Energy_ev -0.172

PM7_COSMO_Area_square_ang 336.65

PM7_COSMO_Volue_cubic_ang 396.04

PM7_Electron_Affinity_ev 0.172

PM7_Ionization_Energy_ev 8.54

PM7_Energy_Gap_ev 8.368

PM7_Global_Hardness_ev 4.184

PM7_Global_Softness_ev 0.2390057361376673

PM7_Chemical_Potential_ev -4.356

PM7_Electronigativity_ev 4.356

PM7_Back_Donation_Energy_ev -1.046

PM7_Electrophilicity_ev 2.2675353728489482

OPENEYE_Name (1~{R},4~{S})-1-[(~{S})-(4-chlorophenyl)-phenyl-methyl]-4-methyl-1,4-diazepane

SMILES c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCCN(CC3)C

Canonical_SMILES CN1CCCN(CC1)[C@H](c1ccc(cc1)Cl)c1ccccc1

InChI 1/C19H23ClN2/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17/h2-4,6-11,19H,5,12-15H2,1H3

InChI_3D 1S/C19H23ClN2/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17/h2-4,6-11,19H,5,12-15H2,1H3/t19-/m0/s1

AuxInfo 1/0/N:18,1,2,3,13,4,5,6,7,8,9,14,15,16,17,10,11,12,19,22,20,21/E:(3,4)(6,7)(8,9)(10,11)/rA:45cCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s13;s13;;s16;;s10s11;s14s16s18;s15s17s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;/rC:1.0938,6.9264,0;1.9635,6.4328,0;.2285,6.4251,0;1.9679,5.4276,0;.2329,5.4199,0;3.354,4.0435,0;3.3617,2.3085,0;4.3592,4.0479,0;4.3669,2.3129,0;1.1027,4.9161,0;2.8604,3.1738,0;4.8708,3.1827,0;;.6314,-.7843,0;.2149,.9798,0;2.2562,.0066,0;2.0276,.9866,0;2.0676,-1.6829,0;1.1104,3.1661,0;1.6314,-.783,0;1.1181,1.4161,0;5.8707,3.1871,0;1.0916,7.4264,0;2.395,6.6853,0;-.2052,6.6738,0;2.4028,5.1808,0;-.1997,5.1693,0;3.1015,4.475,0;3.113,1.8747,0;4.606,4.4827,0;4.6175,1.8803,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;2.5175,-1.4648,0;2.2857,-2.1328,0;1.6176,-1.9009,0;.6104,3.1639,0;

Duplicates DB15979_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15979_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15979_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15979_s0_p0.sdf

Formula	C₁₉H₂₃ClN₂
MW	314.86
InChIKey	WEUCDJCFJHYFRL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
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	4.49
logP	3.9427
PSA	6.48
MR	101.255
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.37415
PM7_Total_Energy_ev	-3282.12754
PM7_Electronic_Energy_ev	-26515.9374
PM7_Dipole_Debye	4.66533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.54
PM7_LUMO_Energy_ev	-0.172
PM7_COSMO_Area_square_ang	336.65
PM7_COSMO_Volue_cubic_ang	396.04
PM7_Electron_Affinity_ev	0.172
PM7_Ionization_Energy_ev	8.54
PM7_Energy_Gap_ev	8.368
PM7_Global_Hardness_ev	4.184
PM7_Global_Softness_ev	0.2390057361376673
PM7_Chemical_Potential_ev	-4.356
PM7_Electronigativity_ev	4.356
PM7_Back_Donation_Energy_ev	-1.046
PM7_Electrophilicity_ev	2.2675353728489482
OPENEYE_Name	(1~{R},4~{S})-1-[(~{S})-(4-chlorophenyl)-phenyl-methyl]-4-methyl-1,4-diazepane
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCCN(CC3)C
Canonical_SMILES	CN1CCCN(CC1)[C@H](c1ccc(cc1)Cl)c1ccccc1
InChI	1/C19H23ClN2/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17/h2-4,6-11,19H,5,12-15H2,1H3
InChI_3D	1S/C19H23ClN2/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17/h2-4,6-11,19H,5,12-15H2,1H3/t19-/m0/s1
AuxInfo	1/0/N:18,1,2,3,13,4,5,6,7,8,9,14,15,16,17,10,11,12,19,22,20,21/E:(3,4)(6,7)(8,9)(10,11)/rA:45cCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s13;s13;;s16;;s10s11;s14s16s18;s15s17s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;/rC:1.0938,6.9264,0;1.9635,6.4328,0;.2285,6.4251,0;1.9679,5.4276,0;.2329,5.4199,0;3.354,4.0435,0;3.3617,2.3085,0;4.3592,4.0479,0;4.3669,2.3129,0;1.1027,4.9161,0;2.8604,3.1738,0;4.8708,3.1827,0;;.6314,-.7843,0;.2149,.9798,0;2.2562,.0066,0;2.0276,.9866,0;2.0676,-1.6829,0;1.1104,3.1661,0;1.6314,-.783,0;1.1181,1.4161,0;5.8707,3.1871,0;1.0916,7.4264,0;2.395,6.6853,0;-.2052,6.6738,0;2.4028,5.1808,0;-.1997,5.1693,0;3.1015,4.475,0;3.113,1.8747,0;4.606,4.4827,0;4.6175,1.8803,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;2.5175,-1.4648,0;2.2857,-2.1328,0;1.6176,-1.9009,0;.6104,3.1639,0;
Duplicates	DB15979_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15979_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15979_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15979_s0_p0.sdf