CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06190_p7 (5700)

Formula C₂₃H₂₃ClN₂O₃

MW 410.9

InChIKey LLDXOPKUNJTIRF-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 3.4871

PSA 86.17

MR 117.282

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.16913

PM7_Total_Energy_ev -4659.13592

PM7_Electronic_Energy_ev -39265.90503

PM7_Dipole_Debye 9.38549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.685

PM7_LUMO_Energy_ev -0.694

PM7_COSMO_Area_square_ang 407.11

PM7_COSMO_Volue_cubic_ang 486.02

PM7_Electron_Affinity_ev 0.694

PM7_Ionization_Energy_ev 8.685

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -4.6895

PM7_Electronigativity_ev 4.6895

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 2.752022306344638

OPENEYE_Name 3-[3-[2-[[(2~{R})-2-(3-chlorophenyl)-2-hydroxy-ethyl]ammonio]ethylamino]phenyl]benzoate

SMILES c1cc(cc(c1)C(=O)[O-])c2cccc(c2)NCC[NH2+]CC(c3cccc(c3)Cl)O

Canonical_SMILES Clc1cccc(c1)[C@H](C[NH2+]CCNc1cccc(c1)c1cccc(c1)C(=O)O)O

InChI 1/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/f/h25H

InChI_3D 1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/p+1/t22-/m0/s1

AuxInfo 1/1/N:1,3,2,4,5,7,6,9,8,21,20,10,12,11,22,13,14,16,15,18,17,23,19,29,25,24,28,26,27/E:(28,29)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNN+OO-OClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;d3;s2;s3;;;;s4d10;s5d11s13;d6s10;s7d12;d8s11;d9s12;s15;;s20;;s16s22;s17s20;s21s22;d19;s19;s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s24;s25;s28;s25;/rC:-.8675,.4975,0;3.4678,-.0038,0;9.5315,-5.5141,0;;2.6003,.4937,0;-.8675,1.5027,0;8.6632,-5.0179,0;3.4678,-1.009,0;9.5329,-6.5193,0;.8675,1.5027,0;1.7328,-1.009,0;7.7979,-6.5219,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;7.7965,-5.5167,0;2.6003,-1.5167,0;8.6662,-7.0283,0;0,3.0104,0;3.4663,-3.0167,0;4.3324,-3.5167,0;6.0644,-4.5167,0;6.9304,-5.0167,0;2.6003,-2.5167,0;5.1984,-4.0167,0;.866,3.5104,0;-.866,3.5104,0;6.4304,-5.8827,0;8.6676,-8.0283,0;-1.3001,.2469,0;3.9004,.2469,0;9.9637,-5.2629,0;0,-.5,0;2.6003,.9937,0;-1.3012,1.7514,0;8.6625,-4.5179,0;3.9015,-1.2577,0;9.967,-6.7674,0;1.3012,1.7514,0;1.2991,-1.2577,0;7.3645,-6.7712,0;3.2163,-3.4497,0;3.7163,-2.5836,0;4.5824,-3.0836,0;4.0824,-3.9497,0;5.8144,-4.9497,0;6.3144,-4.0836,0;7.1804,-4.5836,0;2.1673,-2.7667,0;5.4484,-3.5836,0;5.9304,-5.8827,0;4.9484,-4.4497,0;

Duplicates DB06190_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06190_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06190_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06190_p7.sdf

Formula	C₂₃H₂₃ClN₂O₃
MW	410.9
InChIKey	LLDXOPKUNJTIRF-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	3.4871
PSA	86.17
MR	117.282
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.16913
PM7_Total_Energy_ev	-4659.13592
PM7_Electronic_Energy_ev	-39265.90503
PM7_Dipole_Debye	9.38549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.685
PM7_LUMO_Energy_ev	-0.694
PM7_COSMO_Area_square_ang	407.11
PM7_COSMO_Volue_cubic_ang	486.02
PM7_Electron_Affinity_ev	0.694
PM7_Ionization_Energy_ev	8.685
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-4.6895
PM7_Electronigativity_ev	4.6895
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	2.752022306344638
OPENEYE_Name	3-[3-[2-[[(2~{R})-2-(3-chlorophenyl)-2-hydroxy-ethyl]ammonio]ethylamino]phenyl]benzoate
SMILES	c1cc(cc(c1)C(=O)[O-])c2cccc(c2)NCC[NH2+]CC(c3cccc(c3)Cl)O
Canonical_SMILES	Clc1cccc(c1)[C@H](C[NH2+]CCNc1cccc(c1)c1cccc(c1)C(=O)O)O
InChI	1/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/f/h25H
InChI_3D	1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/p+1/t22-/m0/s1
AuxInfo	1/1/N:1,3,2,4,5,7,6,9,8,21,20,10,12,11,22,13,14,16,15,18,17,23,19,29,25,24,28,26,27/E:(28,29)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNN+OO-OClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;d3;s2;s3;;;;s4d10;s5d11s13;d6s10;s7d12;d8s11;d9s12;s15;;s20;;s16s22;s17s20;s21s22;d19;s19;s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s24;s25;s28;s25;/rC:-.8675,.4975,0;3.4678,-.0038,0;9.5315,-5.5141,0;;2.6003,.4937,0;-.8675,1.5027,0;8.6632,-5.0179,0;3.4678,-1.009,0;9.5329,-6.5193,0;.8675,1.5027,0;1.7328,-1.009,0;7.7979,-6.5219,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;7.7965,-5.5167,0;2.6003,-1.5167,0;8.6662,-7.0283,0;0,3.0104,0;3.4663,-3.0167,0;4.3324,-3.5167,0;6.0644,-4.5167,0;6.9304,-5.0167,0;2.6003,-2.5167,0;5.1984,-4.0167,0;.866,3.5104,0;-.866,3.5104,0;6.4304,-5.8827,0;8.6676,-8.0283,0;-1.3001,.2469,0;3.9004,.2469,0;9.9637,-5.2629,0;0,-.5,0;2.6003,.9937,0;-1.3012,1.7514,0;8.6625,-4.5179,0;3.9015,-1.2577,0;9.967,-6.7674,0;1.3012,1.7514,0;1.2991,-1.2577,0;7.3645,-6.7712,0;3.2163,-3.4497,0;3.7163,-2.5836,0;4.5824,-3.0836,0;4.0824,-3.9497,0;5.8144,-4.9497,0;6.3144,-4.0836,0;7.1804,-4.5836,0;2.1673,-2.7667,0;5.4484,-3.5836,0;5.9304,-5.8827,0;4.9484,-4.4497,0;
Duplicates	DB06190_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06190_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06190_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06190_p7.sdf