CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107047_s0_p0 (7486)

Formula C₁₉H₂₇ClN₂

MW 318.89

InChIKey GANULVOPMNCDQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 5.67

logP 5.4886

PSA 15.27

MR 99.6157

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.75093

PM7_Total_Energy_ev -3337.51608

PM7_Electronic_Energy_ev -27929.38258

PM7_Dipole_Debye 4.63042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.906

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 340.89

PM7_COSMO_Volue_cubic_ang 422.29

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 7.906

PM7_Energy_Gap_ev 7.249

PM7_Global_Hardness_ev 3.6245

PM7_Global_Softness_ev 0.2759001241550559

PM7_Chemical_Potential_ev -4.2815

PM7_Electronigativity_ev 4.2815

PM7_Back_Donation_Energy_ev -0.906125

PM7_Electrophilicity_ev 2.528796006345703

OPENEYE_Name (4~{R})-~{N}4-(6-chloro-1-naphthyl)-~{N}1,~{N}1-diethyl-pentane-1,4-diamine

SMILES c1cc2cc(ccc2c(c1)NC(C)CCCN(CC)CC)Cl

Canonical_SMILES CCN(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

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/t15-/m1/s1

AuxInfo 1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.464,-5.9964,0;-5.1951,-2.9958,0;.5011,-2.8637,0;-1.731,-2.997,0;-.8648,-2.4972,0;-3.4637,-4.9964,0;-4.3292,-3.4961,0;-2.5972,-3.4967,0;.0014,-1.9975,0;.8676,-1.4978,0;-3.4634,-3.9964,0;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;-3.964,-5.9962,0;-2.964,-5.9966,0;-3.4642,-6.4964,0;-5.4452,-3.4288,0;-4.9449,-2.5629,0;-5.628,-2.7457,0;.068,-3.1136,0;.9342,-2.6138,0;.751,-3.2968,0;-1.4811,-3.4301,0;-1.9808,-2.5639,0;-1.1147,-2.0641,0;-.6149,-2.9303,0;-3.9637,-4.9962,0;-2.9637,-4.9966,0;-4.0791,-3.0632,0;-4.5794,-3.9291,0;-2.3473,-3.9298,0;-2.847,-3.0636,0;-.2485,-1.5644,0;1.3005,-1.7479,0;

Duplicates CHEMBL107047_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107047_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107047_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107047_s0_p0.sdf

Formula	C₁₉H₂₇ClN₂
MW	318.89
InChIKey	GANULVOPMNCDQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	5.67
logP	5.4886
PSA	15.27
MR	99.6157
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.75093
PM7_Total_Energy_ev	-3337.51608
PM7_Electronic_Energy_ev	-27929.38258
PM7_Dipole_Debye	4.63042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.906
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	340.89
PM7_COSMO_Volue_cubic_ang	422.29
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	7.906
PM7_Energy_Gap_ev	7.249
PM7_Global_Hardness_ev	3.6245
PM7_Global_Softness_ev	0.2759001241550559
PM7_Chemical_Potential_ev	-4.2815
PM7_Electronigativity_ev	4.2815
PM7_Back_Donation_Energy_ev	-0.906125
PM7_Electrophilicity_ev	2.528796006345703
OPENEYE_Name	(4~{R})-~{N}4-(6-chloro-1-naphthyl)-~{N}1,~{N}1-diethyl-pentane-1,4-diamine
SMILES	c1cc2cc(ccc2c(c1)NC(C)CCCN(CC)CC)Cl
Canonical_SMILES	CCN(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
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/t15-/m1/s1
AuxInfo	1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.464,-5.9964,0;-5.1951,-2.9958,0;.5011,-2.8637,0;-1.731,-2.997,0;-.8648,-2.4972,0;-3.4637,-4.9964,0;-4.3292,-3.4961,0;-2.5972,-3.4967,0;.0014,-1.9975,0;.8676,-1.4978,0;-3.4634,-3.9964,0;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;-3.964,-5.9962,0;-2.964,-5.9966,0;-3.4642,-6.4964,0;-5.4452,-3.4288,0;-4.9449,-2.5629,0;-5.628,-2.7457,0;.068,-3.1136,0;.9342,-2.6138,0;.751,-3.2968,0;-1.4811,-3.4301,0;-1.9808,-2.5639,0;-1.1147,-2.0641,0;-.6149,-2.9303,0;-3.9637,-4.9962,0;-2.9637,-4.9966,0;-4.0791,-3.0632,0;-4.5794,-3.9291,0;-2.3473,-3.9298,0;-2.847,-3.0636,0;-.2485,-1.5644,0;1.3005,-1.7479,0;
Duplicates	CHEMBL107047_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107047_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107047_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107047_s0_p0.sdf