CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13558_p7 (11317)

Formula C₂₁H₂₅ClNO₅

MW 406.89

InChIKey KVCJCEKJKGLBOK-IUMATGJKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.4513

PSA 58.43

MR 111.582

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.80421

PM7_Total_Energy_ev -4838.01701

PM7_Electronic_Energy_ev -38654.90165

PM7_Dipole_Debye 23.50286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.565

PM7_LUMO_Energy_ev -4.047

PM7_COSMO_Area_square_ang 424.63

PM7_COSMO_Volue_cubic_ang 476.68

PM7_Electron_Affinity_ev 4.047

PM7_Ionization_Energy_ev 11.565

PM7_Energy_Gap_ev 7.518

PM7_Global_Hardness_ev 3.759

PM7_Global_Softness_ev 0.26602819898909286

PM7_Chemical_Potential_ev -7.806

PM7_Electronigativity_ev 7.806

PM7_Back_Donation_Energy_ev -0.93975

PM7_Electrophilicity_ev 8.105032721468476

OPENEYE_Name (4-chlorophenyl)-[3,5-dimethoxy-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]methanone

SMILES c1cc(ccc1C(=O)c2cc(c(c(c2)OC)OCC[NH+]3CCOCC3)OC)Cl

Canonical_SMILES COc1cc(cc(c1OCC[NH+]1CCOCC1)OC)C(=O)c1ccc(cc1)Cl

InChI 1/C21H24ClNO5/c1-25-18-13-16(20(24)15-3-5-17(22)6-4-15)14-19(26-2)21(18)28-12-9-23-7-10-27-11-8-23/h3-6,13-14H,7-12H2,1-2H3/p+1/fC21H25ClNO5/h23H/q+1

InChI_3D 1S/C21H24ClNO5/c1-25-18-13-16(20(24)15-3-5-17(22)6-4-15)14-19(26-2)21(18)28-12-9-23-7-10-27-11-8-23/h3-6,13-14H,7-12H2,1-2H3/p+1

AuxInfo 1/1/N:18,19,1,2,3,4,14,15,20,16,17,21,5,6,7,8,12,9,10,13,11,28,22,23,25,26,24,27/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(18,19)(25,26)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCN+OOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s5;d6;d9s10;s3d4;s7s8;;;s14;s15;;;;s20;s14s15s20;d13;s16s17;s9s18;s10s19;s11s21;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:8.8109,-.8662,0;7.1812,-.2712,0;9.1557,.0781,0;7.5259,.673,0;5.6005,-2.0841,0;5.9001,-3.793,0;7.8254,-1.036,0;6.2403,-2.8526,0;4.6104,-2.2577,0;4.91,-3.9666,0;4.2602,-3.1998,0;8.5149,.8525,0;7.2253,-2.6799,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.3163,-.5508,0;5.2142,-5.6717,0;1.9911,-1.8392,0;2.6331,-2.6058,0;.8675,-.4975,0;7.8674,-3.4466,0;.8675,1.5129,0;3.9706,-1.4891,0;4.5699,-4.907,0;3.2752,-3.3725,0;8.8578,1.7918,0;9.1314,-1.25,0;6.6888,-.3583,0;9.6484,.1629,0;7.2037,1.0554,0;5.7727,-1.6146,0;6.2217,-4.1759,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.7855,-.7236,0;3.8472,-.3779,0;4.4892,-.0816,0;5.5966,-5.3496,0;4.8318,-5.9939,0;5.5363,-6.0541,0;1.6077,-2.1602,0;2.3744,-1.5181,0;2.2498,-2.9269,0;3.0165,-2.2848,0;.5465,-.8808,0;

Duplicates DB13558_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13558_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13558_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13558_p7.sdf

Formula	C₂₁H₂₅ClNO₅
MW	406.89
InChIKey	KVCJCEKJKGLBOK-IUMATGJKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.4513
PSA	58.43
MR	111.582
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.80421
PM7_Total_Energy_ev	-4838.01701
PM7_Electronic_Energy_ev	-38654.90165
PM7_Dipole_Debye	23.50286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.565
PM7_LUMO_Energy_ev	-4.047
PM7_COSMO_Area_square_ang	424.63
PM7_COSMO_Volue_cubic_ang	476.68
PM7_Electron_Affinity_ev	4.047
PM7_Ionization_Energy_ev	11.565
PM7_Energy_Gap_ev	7.518
PM7_Global_Hardness_ev	3.759
PM7_Global_Softness_ev	0.26602819898909286
PM7_Chemical_Potential_ev	-7.806
PM7_Electronigativity_ev	7.806
PM7_Back_Donation_Energy_ev	-0.93975
PM7_Electrophilicity_ev	8.105032721468476
OPENEYE_Name	(4-chlorophenyl)-[3,5-dimethoxy-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]methanone
SMILES	c1cc(ccc1C(=O)c2cc(c(c(c2)OC)OCC[NH+]3CCOCC3)OC)Cl
Canonical_SMILES	COc1cc(cc(c1OCC[NH+]1CCOCC1)OC)C(=O)c1ccc(cc1)Cl
InChI	1/C21H24ClNO5/c1-25-18-13-16(20(24)15-3-5-17(22)6-4-15)14-19(26-2)21(18)28-12-9-23-7-10-27-11-8-23/h3-6,13-14H,7-12H2,1-2H3/p+1/fC21H25ClNO5/h23H/q+1
InChI_3D	1S/C21H24ClNO5/c1-25-18-13-16(20(24)15-3-5-17(22)6-4-15)14-19(26-2)21(18)28-12-9-23-7-10-27-11-8-23/h3-6,13-14H,7-12H2,1-2H3/p+1
AuxInfo	1/1/N:18,19,1,2,3,4,14,15,20,16,17,21,5,6,7,8,12,9,10,13,11,28,22,23,25,26,24,27/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(18,19)(25,26)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCN+OOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s5;d6;d9s10;s3d4;s7s8;;;s14;s15;;;;s20;s14s15s20;d13;s16s17;s9s18;s10s19;s11s21;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:8.8109,-.8662,0;7.1812,-.2712,0;9.1557,.0781,0;7.5259,.673,0;5.6005,-2.0841,0;5.9001,-3.793,0;7.8254,-1.036,0;6.2403,-2.8526,0;4.6104,-2.2577,0;4.91,-3.9666,0;4.2602,-3.1998,0;8.5149,.8525,0;7.2253,-2.6799,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.3163,-.5508,0;5.2142,-5.6717,0;1.9911,-1.8392,0;2.6331,-2.6058,0;.8675,-.4975,0;7.8674,-3.4466,0;.8675,1.5129,0;3.9706,-1.4891,0;4.5699,-4.907,0;3.2752,-3.3725,0;8.8578,1.7918,0;9.1314,-1.25,0;6.6888,-.3583,0;9.6484,.1629,0;7.2037,1.0554,0;5.7727,-1.6146,0;6.2217,-4.1759,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.7855,-.7236,0;3.8472,-.3779,0;4.4892,-.0816,0;5.5966,-5.3496,0;4.8318,-5.9939,0;5.5363,-6.0541,0;1.6077,-2.1602,0;2.3744,-1.5181,0;2.2498,-2.9269,0;3.0165,-2.2848,0;.5465,-.8808,0;
Duplicates	DB13558_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13558_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13558_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13558_p7.sdf