CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15979_s0_p7 (12697)

Formula C₁₉H₂₄ClN₂

MW 315.87

InChIKey WEUCDJCFJHYFRL-AYBKHRBRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 4.1569

PSA 7.68

MR 102.218

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.33632

PM7_Total_Energy_ev -3289.97744

PM7_Electronic_Energy_ev -27255.97246

PM7_Dipole_Debye 9.49074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.437

PM7_LUMO_Energy_ev -3.716

PM7_COSMO_Area_square_ang 336.13

PM7_COSMO_Volue_cubic_ang 402.03

PM7_Electron_Affinity_ev 3.716

PM7_Ionization_Energy_ev 12.437

PM7_Energy_Gap_ev 8.721

PM7_Global_Hardness_ev 4.3605

PM7_Global_Softness_ev 0.2293314986813439

PM7_Chemical_Potential_ev -8.0765

PM7_Electronigativity_ev 8.0765

PM7_Back_Donation_Energy_ev -1.090125

PM7_Electrophilicity_ev 7.479629887627565

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

SMILES c1ccc(cc1)C(c2ccc(cc2)Cl)[NH+]3CCCN(CC3)C

Canonical_SMILES CN1CCC[N@H+](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/p+1/fC19H24ClN2/h22H/q+1

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/p+1/t19-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:2.9546,5.135,0;3.1098,4.1471,0;2.0235,5.5,0;2.326,3.5178,0;1.2397,4.8706,0;-2.0612,3.99,0;-.7083,5.0763,0;-2.6905,4.7738,0;-1.3376,5.8601,0;1.387,3.8763,0;-1.0732,4.1452,0;-2.3319,5.7128,0;;.6314,-.7843,0;.2149,.9798,0;2.2562,.0066,0;2.0276,.9866,0;2.0676,-1.6829,0;.0224,2.7807,0;1.6314,-.783,0;1.1181,1.4161,0;-2.958,6.4926,0;3.3445,5.4481,0;3.5761,3.9667,0;1.9481,5.9942,0;2.4036,3.0238,0;.7742,5.0531,0;-2.2416,3.5237,0;-.214,5.1517,0;-3.1844,4.6962,0;-1.1552,6.3256,0;-.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;-.3674,2.4676,0;1.4277,1.8087,0;

Duplicates DB15979_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15979_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15979_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15979_s0_p7.sdf

Formula	C₁₉H₂₄ClN₂
MW	315.87
InChIKey	WEUCDJCFJHYFRL-AYBKHRBRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	4.1569
PSA	7.68
MR	102.218
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.33632
PM7_Total_Energy_ev	-3289.97744
PM7_Electronic_Energy_ev	-27255.97246
PM7_Dipole_Debye	9.49074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.437
PM7_LUMO_Energy_ev	-3.716
PM7_COSMO_Area_square_ang	336.13
PM7_COSMO_Volue_cubic_ang	402.03
PM7_Electron_Affinity_ev	3.716
PM7_Ionization_Energy_ev	12.437
PM7_Energy_Gap_ev	8.721
PM7_Global_Hardness_ev	4.3605
PM7_Global_Softness_ev	0.2293314986813439
PM7_Chemical_Potential_ev	-8.0765
PM7_Electronigativity_ev	8.0765
PM7_Back_Donation_Energy_ev	-1.090125
PM7_Electrophilicity_ev	7.479629887627565
OPENEYE_Name	(1~{R},4~{S})-1-[(~{S})-(4-chlorophenyl)-phenyl-methyl]-4-methyl-1,4-diazepan-1-ium
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)[NH+]3CCCN(CC3)C
Canonical_SMILES	CN1CCC[N@H+](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/p+1/fC19H24ClN2/h22H/q+1
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/p+1/t19-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:2.9546,5.135,0;3.1098,4.1471,0;2.0235,5.5,0;2.326,3.5178,0;1.2397,4.8706,0;-2.0612,3.99,0;-.7083,5.0763,0;-2.6905,4.7738,0;-1.3376,5.8601,0;1.387,3.8763,0;-1.0732,4.1452,0;-2.3319,5.7128,0;;.6314,-.7843,0;.2149,.9798,0;2.2562,.0066,0;2.0276,.9866,0;2.0676,-1.6829,0;.0224,2.7807,0;1.6314,-.783,0;1.1181,1.4161,0;-2.958,6.4926,0;3.3445,5.4481,0;3.5761,3.9667,0;1.9481,5.9942,0;2.4036,3.0238,0;.7742,5.0531,0;-2.2416,3.5237,0;-.214,5.1517,0;-3.1844,4.6962,0;-1.1552,6.3256,0;-.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;-.3674,2.4676,0;1.4277,1.8087,0;
Duplicates	DB15979_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15979_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15979_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15979_s0_p7.sdf