CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06961_p7 (6299)

Formula C₂₃H₂₅ClN₃O₅

MW 458.92

InChIKey APGOABVITLQCKW-AOJLOIEFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 4.1981

PSA 109.26

MR 125.173

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.54754

PM7_Total_Energy_ev -5456.16666

PM7_Electronic_Energy_ev -47848.42508

PM7_Dipole_Debye 13.18396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.516

PM7_LUMO_Energy_ev -3.944

PM7_COSMO_Area_square_ang 431.63

PM7_COSMO_Volue_cubic_ang 532.61

PM7_Electron_Affinity_ev 3.944

PM7_Ionization_Energy_ev 11.516

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -7.73

PM7_Electronigativity_ev 7.73

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 7.891296883254094

OPENEYE_Name 5-(5-chloro-2,4-dihydroxy-phenyl)-~{N}-ethyl-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]isoxazole-3-carboxamide

SMILES c1cc(ccc1c2c(onc2C(=O)NCC)c3cc(c(cc3O)O)Cl)C[NH+]4CCOCC4

Canonical_SMILES CCNC(=O)c1noc(c1c1ccc(cc1)C[NH+]1CCOCC1)c1cc(Cl)c(cc1O)O

InChI 1/C23H24ClN3O5/c1-2-25-23(30)21-20(22(32-26-21)16-11-17(24)19(29)12-18(16)28)15-5-3-14(4-6-15)13-27-7-9-31-10-8-27/h3-6,11-12,28-29H,2,7-10,13H2,1H3,(H,25,30)/p+1/fC23H25ClN3O5/h25,27H/q+1

InChI_3D 1S/C23H24ClN3O5/c1-2-25-23(30)21-20(22(32-26-21)16-11-17(24)19(29)12-18(16)28)15-5-3-14(4-6-15)13-27-7-9-31-10-8-27/h3-6,11-12,28-29H,2,7-10,13H2,1H3,(H,25,30)/p+1

AuxInfo 1/1/N:21,23,3,4,1,2,17,18,19,20,5,6,22,10,7,8,13,11,12,9,15,14,16,32,26,24,25,30,31,27,29,28/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s7;s3d4;d6s8;s6;s5d12;s8d9;s9;s15;;;s17;s18;;s10;s21;d15;s17s18s22;s16s23;d16;s14s24;s19s20;s11;s12;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;s30;s31;s25;/rC:2.9394,-4.3227,0;4.2696,-3.2087,0;2.294,-3.552,0;3.6242,-2.4381,0;6.0185,-2.4737,0;8.0223,-2.5481,0;3.9239,-4.1471,0;6.4898,-3.3615,0;4.5659,-4.9138,0;2.6331,-2.6058,0;7.4893,-3.3942,0;7.551,-1.6602,0;6.5467,-1.6185,0;5.5636,-4.8463,0;4.324,-5.8856,0;2.7009,-6.5398,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.1358,-8.7626,0;1.9911,-1.8392,0;3.3483,-8.1463,0;5.1723,-6.4181,0;.8675,-.4975,0;2.5608,-7.5299,0;1.9134,-5.9235,0;5.9419,-5.7724,0;.8675,1.5129,0;7.9582,-4.2775,0;8.084,-.8141,0;6.0779,-.7352,0;2.7686,-4.7926,0;4.7622,-3.1231,0;1.8018,-3.6398,0;3.797,-1.9689,0;5.5188,-2.4573,0;8.522,-2.5666,0;-.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;3.8276,-9.1564,0;4.444,-8.3689,0;4.5295,-9.0708,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.6565,-7.7525,0;3.0401,-8.54,0;2.0971,-7.7169,0;7.6929,-4.7013,0;8.5837,-.8334,0;.5465,-.8808,0;

Duplicates DB06961_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06961_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06961_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06961_p7.sdf

Formula	C₂₃H₂₅ClN₃O₅
MW	458.92
InChIKey	APGOABVITLQCKW-AOJLOIEFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	4.1981
PSA	109.26
MR	125.173
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.54754
PM7_Total_Energy_ev	-5456.16666
PM7_Electronic_Energy_ev	-47848.42508
PM7_Dipole_Debye	13.18396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.516
PM7_LUMO_Energy_ev	-3.944
PM7_COSMO_Area_square_ang	431.63
PM7_COSMO_Volue_cubic_ang	532.61
PM7_Electron_Affinity_ev	3.944
PM7_Ionization_Energy_ev	11.516
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-7.73
PM7_Electronigativity_ev	7.73
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	7.891296883254094
OPENEYE_Name	5-(5-chloro-2,4-dihydroxy-phenyl)-~{N}-ethyl-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1cc(ccc1c2c(onc2C(=O)NCC)c3cc(c(cc3O)O)Cl)C[NH+]4CCOCC4
Canonical_SMILES	CCNC(=O)c1noc(c1c1ccc(cc1)C[NH+]1CCOCC1)c1cc(Cl)c(cc1O)O
InChI	1/C23H24ClN3O5/c1-2-25-23(30)21-20(22(32-26-21)16-11-17(24)19(29)12-18(16)28)15-5-3-14(4-6-15)13-27-7-9-31-10-8-27/h3-6,11-12,28-29H,2,7-10,13H2,1H3,(H,25,30)/p+1/fC23H25ClN3O5/h25,27H/q+1
InChI_3D	1S/C23H24ClN3O5/c1-2-25-23(30)21-20(22(32-26-21)16-11-17(24)19(29)12-18(16)28)15-5-3-14(4-6-15)13-27-7-9-31-10-8-27/h3-6,11-12,28-29H,2,7-10,13H2,1H3,(H,25,30)/p+1
AuxInfo	1/1/N:21,23,3,4,1,2,17,18,19,20,5,6,22,10,7,8,13,11,12,9,15,14,16,32,26,24,25,30,31,27,29,28/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s7;s3d4;d6s8;s6;s5d12;s8d9;s9;s15;;;s17;s18;;s10;s21;d15;s17s18s22;s16s23;d16;s14s24;s19s20;s11;s12;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;s30;s31;s25;/rC:2.9394,-4.3227,0;4.2696,-3.2087,0;2.294,-3.552,0;3.6242,-2.4381,0;6.0185,-2.4737,0;8.0223,-2.5481,0;3.9239,-4.1471,0;6.4898,-3.3615,0;4.5659,-4.9138,0;2.6331,-2.6058,0;7.4893,-3.3942,0;7.551,-1.6602,0;6.5467,-1.6185,0;5.5636,-4.8463,0;4.324,-5.8856,0;2.7009,-6.5398,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.1358,-8.7626,0;1.9911,-1.8392,0;3.3483,-8.1463,0;5.1723,-6.4181,0;.8675,-.4975,0;2.5608,-7.5299,0;1.9134,-5.9235,0;5.9419,-5.7724,0;.8675,1.5129,0;7.9582,-4.2775,0;8.084,-.8141,0;6.0779,-.7352,0;2.7686,-4.7926,0;4.7622,-3.1231,0;1.8018,-3.6398,0;3.797,-1.9689,0;5.5188,-2.4573,0;8.522,-2.5666,0;-.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;3.8276,-9.1564,0;4.444,-8.3689,0;4.5295,-9.0708,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.6565,-7.7525,0;3.0401,-8.54,0;2.0971,-7.7169,0;7.6929,-4.7013,0;8.5837,-.8334,0;.5465,-.8808,0;
Duplicates	DB06961_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06961_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06961_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06961_p7.sdf