CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107047_s0_p7 (7487)

Formula C₁₉H₂₈ClN₂

MW 319.9

InChIKey GANULVOPMNCDQQ-KCSZFFSRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.67

logP 4.0715

PSA 16.47

MR 100.873

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.35064

PM7_Total_Energy_ev -3345.26442

PM7_Electronic_Energy_ev -29099.20328

PM7_Dipole_Debye 13.98066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.795

PM7_LUMO_Energy_ev -3.506

PM7_COSMO_Area_square_ang 330.07

PM7_COSMO_Volue_cubic_ang 423.76

PM7_Electron_Affinity_ev 3.506

PM7_Ionization_Energy_ev 10.795

PM7_Energy_Gap_ev 7.289

PM7_Global_Hardness_ev 3.6445

PM7_Global_Softness_ev 0.27438606118809167

PM7_Chemical_Potential_ev -7.1505

PM7_Electronigativity_ev 7.1505

PM7_Back_Donation_Energy_ev -0.911125

PM7_Electrophilicity_ev 7.014631671011113

OPENEYE_Name [(4~{R})-4-[(6-chloro-1-naphthyl)amino]pentyl]-diethyl-ammonium

SMILES c1cc2cc(ccc2c(c1)NC(C)CCC[NH+](CC)CC)Cl

Canonical_SMILES CC[NH+](CCC[C@H](Nc1cccc2c1ccc(c2)Cl)C)CC

InChI 1/C19H27ClN2/c1-4-22(5-2)13-7-8-15(3)21-19-10-6-9-16-14-17(20)11-12-18(16)19/h6,9-12,14-15,21H,4-5,7-8,13H2,1-3H3/p+1/fC19H28ClN2/h22H/q+1

InChI_3D 1S/C19H27ClN2/c1-4-22(5-2)13-7-8-15(3)21-19-10-6-9-16-14-17(20)11-12-18(16)19/h6,9-12,14-15,21H,4-5,7-8,13H2,1-3H3/p+1/t15-/m1/s1

AuxInfo 1/1/N:11,12,13,16,17,1,14,15,2,4,5,3,18,6,19,7,10,8,9,22,20,21/E:(1,2)(4,5)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s6;s3d7;d4s8;s5d6;;;;;s14;s11;s12;s14;s13s15;s9s19;s16s17s18;s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:0,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4748,.0022,0;2.6012,1.5124,0;1.7358,1.0057,0;1.7371,0,0;.8679,-.4978,0;3.4735,1.0079,0;-1.731,-2.997,0;-2.4639,-5.7288,0;-.4983,-1.1313,0;1.0008,-3.7299,0;.5011,-2.8637,0;-1.2313,-3.8631,0;-1.5977,-5.2291,0;.1346,-4.2296,0;.0014,-1.9975,0;.8676,-1.4978,0;-.7315,-4.7293,0;4.3394,1.5081,0;-.4337,1.2544,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9078,-.2479,0;2.5999,2.0124,0;-1.2979,-2.7471,0;-2.1641,-3.2468,0;-1.9808,-2.5639,0;-2.2141,-6.1619,0;-2.7138,-5.2957,0;-2.897,-5.9786,0;-.9314,-1.3812,0;-.0652,-.8815,0;-.7482,-.6982,0;1.4339,-3.48,0;1.2507,-4.163,0;.068,-3.1136,0;.9342,-2.6138,0;-1.6644,-4.113,0;-.7982,-3.6133,0;-1.8476,-4.796,0;-1.3479,-5.6621,0;-.1152,-3.7965,0;.3845,-4.6627,0;-.4317,-2.2474,0;1.3005,-1.7479,0;-.4817,-5.1624,0;

Duplicates CHEMBL107047_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107047_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107047_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107047_s0_p7.sdf

Formula	C₁₉H₂₈ClN₂
MW	319.9
InChIKey	GANULVOPMNCDQQ-KCSZFFSRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.67
logP	4.0715
PSA	16.47
MR	100.873
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.35064
PM7_Total_Energy_ev	-3345.26442
PM7_Electronic_Energy_ev	-29099.20328
PM7_Dipole_Debye	13.98066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.795
PM7_LUMO_Energy_ev	-3.506
PM7_COSMO_Area_square_ang	330.07
PM7_COSMO_Volue_cubic_ang	423.76
PM7_Electron_Affinity_ev	3.506
PM7_Ionization_Energy_ev	10.795
PM7_Energy_Gap_ev	7.289
PM7_Global_Hardness_ev	3.6445
PM7_Global_Softness_ev	0.27438606118809167
PM7_Chemical_Potential_ev	-7.1505
PM7_Electronigativity_ev	7.1505
PM7_Back_Donation_Energy_ev	-0.911125
PM7_Electrophilicity_ev	7.014631671011113
OPENEYE_Name	[(4~{R})-4-[(6-chloro-1-naphthyl)amino]pentyl]-diethyl-ammonium
SMILES	c1cc2cc(ccc2c(c1)NC(C)CCC[NH+](CC)CC)Cl
Canonical_SMILES	CC[NH+](CCC[C@H](Nc1cccc2c1ccc(c2)Cl)C)CC
InChI	1/C19H27ClN2/c1-4-22(5-2)13-7-8-15(3)21-19-10-6-9-16-14-17(20)11-12-18(16)19/h6,9-12,14-15,21H,4-5,7-8,13H2,1-3H3/p+1/fC19H28ClN2/h22H/q+1
InChI_3D	1S/C19H27ClN2/c1-4-22(5-2)13-7-8-15(3)21-19-10-6-9-16-14-17(20)11-12-18(16)19/h6,9-12,14-15,21H,4-5,7-8,13H2,1-3H3/p+1/t15-/m1/s1
AuxInfo	1/1/N:11,12,13,16,17,1,14,15,2,4,5,3,18,6,19,7,10,8,9,22,20,21/E:(1,2)(4,5)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s6;s3d7;d4s8;s5d6;;;;;s14;s11;s12;s14;s13s15;s9s19;s16s17s18;s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:0,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4748,.0022,0;2.6012,1.5124,0;1.7358,1.0057,0;1.7371,0,0;.8679,-.4978,0;3.4735,1.0079,0;-1.731,-2.997,0;-2.4639,-5.7288,0;-.4983,-1.1313,0;1.0008,-3.7299,0;.5011,-2.8637,0;-1.2313,-3.8631,0;-1.5977,-5.2291,0;.1346,-4.2296,0;.0014,-1.9975,0;.8676,-1.4978,0;-.7315,-4.7293,0;4.3394,1.5081,0;-.4337,1.2544,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9078,-.2479,0;2.5999,2.0124,0;-1.2979,-2.7471,0;-2.1641,-3.2468,0;-1.9808,-2.5639,0;-2.2141,-6.1619,0;-2.7138,-5.2957,0;-2.897,-5.9786,0;-.9314,-1.3812,0;-.0652,-.8815,0;-.7482,-.6982,0;1.4339,-3.48,0;1.2507,-4.163,0;.068,-3.1136,0;.9342,-2.6138,0;-1.6644,-4.113,0;-.7982,-3.6133,0;-1.8476,-4.796,0;-1.3479,-5.6621,0;-.1152,-3.7965,0;.3845,-4.6627,0;-.4317,-2.2474,0;1.3005,-1.7479,0;-.4817,-5.1624,0;
Duplicates	CHEMBL107047_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107047_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107047_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107047_s0_p7.sdf