CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05395_p7 (5415)

Formula C₂₂H₂₇ClNO₄

MW 404.91

InChIKey RDJQCOBTKKAQAH-XGAVHOKHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 2.4362

PSA 72.37

MR 110.404

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.79823

PM7_Total_Energy_ev -4694.73159

PM7_Electronic_Energy_ev -36740.89249

PM7_Dipole_Debye 15.72281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.428

PM7_LUMO_Energy_ev -3.643

PM7_COSMO_Area_square_ang 439.85

PM7_COSMO_Volue_cubic_ang 483.9

PM7_Electron_Affinity_ev 3.643

PM7_Ionization_Energy_ev 11.428

PM7_Energy_Gap_ev 7.785

PM7_Global_Hardness_ev 3.8925

PM7_Global_Softness_ev 0.25690430314707774

PM7_Chemical_Potential_ev -7.5355

PM7_Electronigativity_ev 7.5355

PM7_Back_Donation_Energy_ev -0.973125

PM7_Electrophilicity_ev 7.293996178548491

OPENEYE_Name [(2~{R})-2-(3-chlorophenyl)-2-hydroxy-ethyl]-[(2~{S})-7-(2-ethoxy-2-oxo-ethoxy)tetralin-2-yl]ammonium

SMILES c1cc(cc(c1)Cl)C(C[NH2+]C2Cc3cc(ccc3CC2)OCC(=O)OCC)O

Canonical_SMILES CCOC(=O)COc1ccc2c(c1)C[C@H](CC2)[NH2+]C[C@@H](c1cccc(c1)Cl)O

InChI 1/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3/p+1/fC22H27ClNO4/h24H/q+1

InChI_3D 1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3/p+1/t19-,21-/m0/s1

AuxInfo 1/1/N:18,21,1,3,5,14,2,16,4,7,15,6,20,19,8,10,9,12,17,11,22,13,28,23,25,24,27,26/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+OOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s6d8;s3d7;s4d6;d5s7;;s8;s9;s14;s15s16;;s13;;s18;s10s20;s17s20;d13;s22;s11s19;s13s21;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s23;/rC:4.7948,7.1795,0;.8679,-.4978,0;4.4568,6.2384,0;;5.7845,7.3555,0;.8679,1.5135,0;6.0881,5.6472,0;1.7371,0,0;1.7358,1.0057,0;5.0984,5.4713,0;0,1.0057,0;6.4362,6.5902,0;-.8733,3.5032,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;-.0145,6.0057,0;-.8704,2.5032,0;4.4142,3.592,0;-.0116,5.0057,0;4.7563,4.5317,0;4.0722,2.6523,0;-1.7407,4.0007,0;5.696,4.1896,0;-.8675,1.5032,0;-.0087,4.0057,0;7.4207,6.7652,0;4.4723,7.5617,0;.8677,-.9978,0;3.9645,6.1509,0;-.4327,-.2506,0;5.9534,7.826,0;.8679,2.0135,0;6.4089,5.2637,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;.4855,6.0071,0;-.5145,6.0042,0;-.0159,6.5057,0;-1.3704,2.5017,0;-.3704,2.5046,0;4.8841,3.4209,0;3.9444,3.763,0;-.5116,5.0042,0;.4884,5.0071,0;4.2865,4.7027,0;3.6023,2.8234,0;5.7828,3.6972,0;4.542,2.4813,0;

Duplicates DB05395_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05395_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05395_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05395_p7.sdf

Formula	C₂₂H₂₇ClNO₄
MW	404.91
InChIKey	RDJQCOBTKKAQAH-XGAVHOKHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	2.4362
PSA	72.37
MR	110.404
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.79823
PM7_Total_Energy_ev	-4694.73159
PM7_Electronic_Energy_ev	-36740.89249
PM7_Dipole_Debye	15.72281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.428
PM7_LUMO_Energy_ev	-3.643
PM7_COSMO_Area_square_ang	439.85
PM7_COSMO_Volue_cubic_ang	483.9
PM7_Electron_Affinity_ev	3.643
PM7_Ionization_Energy_ev	11.428
PM7_Energy_Gap_ev	7.785
PM7_Global_Hardness_ev	3.8925
PM7_Global_Softness_ev	0.25690430314707774
PM7_Chemical_Potential_ev	-7.5355
PM7_Electronigativity_ev	7.5355
PM7_Back_Donation_Energy_ev	-0.973125
PM7_Electrophilicity_ev	7.293996178548491
OPENEYE_Name	[(2~{R})-2-(3-chlorophenyl)-2-hydroxy-ethyl]-[(2~{S})-7-(2-ethoxy-2-oxo-ethoxy)tetralin-2-yl]ammonium
SMILES	c1cc(cc(c1)Cl)C(C[NH2+]C2Cc3cc(ccc3CC2)OCC(=O)OCC)O
Canonical_SMILES	CCOC(=O)COc1ccc2c(c1)C[C@H](CC2)[NH2+]C[C@@H](c1cccc(c1)Cl)O
InChI	1/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3/p+1/fC22H27ClNO4/h24H/q+1
InChI_3D	1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3/p+1/t19-,21-/m0/s1
AuxInfo	1/1/N:18,21,1,3,5,14,2,16,4,7,15,6,20,19,8,10,9,12,17,11,22,13,28,23,25,24,27,26/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+OOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s6d8;s3d7;s4d6;d5s7;;s8;s9;s14;s15s16;;s13;;s18;s10s20;s17s20;d13;s22;s11s19;s13s21;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s23;/rC:4.7948,7.1795,0;.8679,-.4978,0;4.4568,6.2384,0;;5.7845,7.3555,0;.8679,1.5135,0;6.0881,5.6472,0;1.7371,0,0;1.7358,1.0057,0;5.0984,5.4713,0;0,1.0057,0;6.4362,6.5902,0;-.8733,3.5032,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;-.0145,6.0057,0;-.8704,2.5032,0;4.4142,3.592,0;-.0116,5.0057,0;4.7563,4.5317,0;4.0722,2.6523,0;-1.7407,4.0007,0;5.696,4.1896,0;-.8675,1.5032,0;-.0087,4.0057,0;7.4207,6.7652,0;4.4723,7.5617,0;.8677,-.9978,0;3.9645,6.1509,0;-.4327,-.2506,0;5.9534,7.826,0;.8679,2.0135,0;6.4089,5.2637,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;.4855,6.0071,0;-.5145,6.0042,0;-.0159,6.5057,0;-1.3704,2.5017,0;-.3704,2.5046,0;4.8841,3.4209,0;3.9444,3.763,0;-.5116,5.0042,0;.4884,5.0071,0;4.2865,4.7027,0;3.6023,2.8234,0;5.7828,3.6972,0;4.542,2.4813,0;
Duplicates	DB05395_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05395_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05395_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05395_p7.sdf