CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08610_p7 (8225)

Formula C₂₀H₂₆ClN₂O₂

MW 361.89

InChIKey DFXJYVQAAFOZDP-KBJBZNLBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 3.3339

PSA 65.97

MR 103.365

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.49117

PM7_Total_Energy_ev -4031.46066

PM7_Electronic_Energy_ev -31178.68404

PM7_Dipole_Debye 27.28739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.819

PM7_LUMO_Energy_ev -3.324

PM7_COSMO_Area_square_ang 400.18

PM7_COSMO_Volue_cubic_ang 454.13

PM7_Electron_Affinity_ev 3.324

PM7_Ionization_Energy_ev 10.819

PM7_Energy_Gap_ev 7.495

PM7_Global_Hardness_ev 3.7475

PM7_Global_Softness_ev 0.266844563042028

PM7_Chemical_Potential_ev -7.0715

PM7_Electronigativity_ev 7.0715

PM7_Back_Donation_Energy_ev -0.936875

PM7_Electrophilicity_ev 6.671929586390927

OPENEYE_Name 2-[[2-[3-chloro-4-[(4-isopropylphenyl)methoxy]phenyl]acetyl]amino]ethylammonium

SMILES c1cc(ccc1COc2ccc(cc2Cl)CC(=O)NCC[NH3+])C(C)C

Canonical_SMILES [NH3+]CCNC(=O)Cc1ccc(c(c1)Cl)OCc1ccc(cc1)C(C)C

InChI 1/C20H25ClN2O2/c1-14(2)17-6-3-15(4-7-17)13-25-19-8-5-16(11-18(19)21)12-20(24)23-10-9-22/h3-8,11,14H,9-10,12-13,22H2,1-2H3,(H,23,24)/p+1/fC20H26ClN2O2/h22-23H/q+1

InChI_3D 1S/C20H25ClN2O2/c1-14(2)17-6-3-15(4-7-17)13-25-19-8-5-16(11-18(19)21)12-20(24)23-10-9-22/h3-8,11,14H,9-10,12-13,22H2,1-2H3,(H,23,24)/p+1

AuxInfo 1/1/N:14,15,1,2,5,3,4,6,18,19,7,16,17,20,8,10,9,12,11,13,25,21,22,23,24/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;;;s10s13;s8;;s18;s9s14s15;s18;s13s19;d13;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6011,-2.4948,0;1.7351,-1.9948,0;1.738,-4,0;;0,2.0104,0;2.607,-3.4948,0;.866,-2.5,0;.8631,-3.5051,0;4.3434,-4.4872,0;-1,3.0104,0;1,3.0104,0;3.4752,-3.991,0;0,-1,0;2.6202,-6.4948,0;3.484,-5.991,0;0,3.0104,0;1.7564,-6.9986,0;4.3478,-5.4872,0;5.2072,-3.9834,0;0,-2,0;-.0015,-4.0077,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-2.2435,0;1.7343,-1.4948,0;1.7409,-4.5,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;3.2271,-4.4251,0;3.7233,-3.5569,0;-.5,-1,0;.5,-1,0;2.8721,-6.9267,0;2.3683,-6.0629,0;3.2321,-5.5591,0;3.7359,-6.4229,0;0,3.5104,0;2.0083,-7.4305,0;1.5045,-6.5667,0;4.7819,-5.7353,0;1.3245,-7.2505,0;

Duplicates DB08610_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08610_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08610_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08610_p7.sdf

Formula	C₂₀H₂₆ClN₂O₂
MW	361.89
InChIKey	DFXJYVQAAFOZDP-KBJBZNLBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	3.3339
PSA	65.97
MR	103.365
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.49117
PM7_Total_Energy_ev	-4031.46066
PM7_Electronic_Energy_ev	-31178.68404
PM7_Dipole_Debye	27.28739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.819
PM7_LUMO_Energy_ev	-3.324
PM7_COSMO_Area_square_ang	400.18
PM7_COSMO_Volue_cubic_ang	454.13
PM7_Electron_Affinity_ev	3.324
PM7_Ionization_Energy_ev	10.819
PM7_Energy_Gap_ev	7.495
PM7_Global_Hardness_ev	3.7475
PM7_Global_Softness_ev	0.266844563042028
PM7_Chemical_Potential_ev	-7.0715
PM7_Electronigativity_ev	7.0715
PM7_Back_Donation_Energy_ev	-0.936875
PM7_Electrophilicity_ev	6.671929586390927
OPENEYE_Name	2-[[2-[3-chloro-4-[(4-isopropylphenyl)methoxy]phenyl]acetyl]amino]ethylammonium
SMILES	c1cc(ccc1COc2ccc(cc2Cl)CC(=O)NCC[NH3+])C(C)C
Canonical_SMILES	[NH3+]CCNC(=O)Cc1ccc(c(c1)Cl)OCc1ccc(cc1)C(C)C
InChI	1/C20H25ClN2O2/c1-14(2)17-6-3-15(4-7-17)13-25-19-8-5-16(11-18(19)21)12-20(24)23-10-9-22/h3-8,11,14H,9-10,12-13,22H2,1-2H3,(H,23,24)/p+1/fC20H26ClN2O2/h22-23H/q+1
InChI_3D	1S/C20H25ClN2O2/c1-14(2)17-6-3-15(4-7-17)13-25-19-8-5-16(11-18(19)21)12-20(24)23-10-9-22/h3-8,11,14H,9-10,12-13,22H2,1-2H3,(H,23,24)/p+1
AuxInfo	1/1/N:14,15,1,2,5,3,4,6,18,19,7,16,17,20,8,10,9,12,11,13,25,21,22,23,24/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;;;s10s13;s8;;s18;s9s14s15;s18;s13s19;d13;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6011,-2.4948,0;1.7351,-1.9948,0;1.738,-4,0;;0,2.0104,0;2.607,-3.4948,0;.866,-2.5,0;.8631,-3.5051,0;4.3434,-4.4872,0;-1,3.0104,0;1,3.0104,0;3.4752,-3.991,0;0,-1,0;2.6202,-6.4948,0;3.484,-5.991,0;0,3.0104,0;1.7564,-6.9986,0;4.3478,-5.4872,0;5.2072,-3.9834,0;0,-2,0;-.0015,-4.0077,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-2.2435,0;1.7343,-1.4948,0;1.7409,-4.5,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;3.2271,-4.4251,0;3.7233,-3.5569,0;-.5,-1,0;.5,-1,0;2.8721,-6.9267,0;2.3683,-6.0629,0;3.2321,-5.5591,0;3.7359,-6.4229,0;0,3.5104,0;2.0083,-7.4305,0;1.5045,-6.5667,0;4.7819,-5.7353,0;1.3245,-7.2505,0;
Duplicates	DB08610_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08610_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08610_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08610_p7.sdf