CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06961_p0 (6298)

Formula C₂₃H₂₄ClN₃O₅

MW 457.91

InChIKey APGOABVITLQCKW-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 3.9839

PSA 108.06

MR 124.21

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.58135

PM7_Total_Energy_ev -5448.76856

PM7_Electronic_Energy_ev -47050.98396

PM7_Dipole_Debye 5.32955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev -1.071

PM7_COSMO_Area_square_ang 437.02

PM7_COSMO_Volue_cubic_ang 531.1

PM7_Electron_Affinity_ev 1.071

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 7.785

PM7_Global_Hardness_ev 3.8925

PM7_Global_Softness_ev 0.25690430314707774

PM7_Chemical_Potential_ev -4.9635

PM7_Electronigativity_ev 4.9635

PM7_Back_Donation_Energy_ev -0.973125

PM7_Electrophilicity_ev 3.1645898843930635

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

SMILES c1cc(ccc1c2c(onc2C(=O)NCC)c3cc(c(cc3O)O)Cl)CN4CCOCC4

Canonical_SMILES CCNC(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)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)/f/h25H

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)

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:56nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,-4.0104,0;1.735,-4.0104,0;0,-3.0052,0;1.735,-3.0052,0;-1.0999,-5.5528,0;-2.5884,-6.8963,0;.8675,-4.5079,0;-.8912,-6.5361,0;.8675,-6.2579,0;.8675,-2.4975,0;-1.6365,-7.2028,0;-2.7971,-5.913,0;-2.0539,-5.2363,0;.0593,-6.8467,0;1.677,-6.8476,0;2.6281,-6.5387,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.9551,-9.1642,0;.8675,-1.4975,0;3.1631,-8.186,0;1.3685,-7.8005,0;.8675,-.4975,0;3.3711,-7.2079,0;2.8361,-5.5606,0;.3639,-7.7996,0;.8675,1.5129,0;-1.4289,-8.181,0;-3.749,-5.6066,0;-2.2616,-4.2581,0;-.4326,-4.261,0;2.1677,-4.261,0;-.4337,-2.7565,0;2.1688,-2.7565,0;-.7273,-5.2194,0;-2.9596,-7.2313,0;-.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;3.4442,-9.2682,0;2.466,-9.0602,0;2.8511,-9.6532,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.674,-8.082,0;3.6522,-8.2901,0;3.8467,-7.0535,0;-.9534,-8.3357,0;-4.1197,-5.9421,0;

Duplicates DB06961_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06961_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06961_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06961_p0.sdf

Formula	C₂₃H₂₄ClN₃O₅
MW	457.91
InChIKey	APGOABVITLQCKW-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	3.9839
PSA	108.06
MR	124.21
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.58135
PM7_Total_Energy_ev	-5448.76856
PM7_Electronic_Energy_ev	-47050.98396
PM7_Dipole_Debye	5.32955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	-1.071
PM7_COSMO_Area_square_ang	437.02
PM7_COSMO_Volue_cubic_ang	531.1
PM7_Electron_Affinity_ev	1.071
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	7.785
PM7_Global_Hardness_ev	3.8925
PM7_Global_Softness_ev	0.25690430314707774
PM7_Chemical_Potential_ev	-4.9635
PM7_Electronigativity_ev	4.9635
PM7_Back_Donation_Energy_ev	-0.973125
PM7_Electrophilicity_ev	3.1645898843930635
OPENEYE_Name	5-(5-chloro-2,4-dihydroxy-phenyl)-~{N}-ethyl-4-[4-(morpholinomethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1cc(ccc1c2c(onc2C(=O)NCC)c3cc(c(cc3O)O)Cl)CN4CCOCC4
Canonical_SMILES	CCNC(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)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)/f/h25H
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)
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:56nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,-4.0104,0;1.735,-4.0104,0;0,-3.0052,0;1.735,-3.0052,0;-1.0999,-5.5528,0;-2.5884,-6.8963,0;.8675,-4.5079,0;-.8912,-6.5361,0;.8675,-6.2579,0;.8675,-2.4975,0;-1.6365,-7.2028,0;-2.7971,-5.913,0;-2.0539,-5.2363,0;.0593,-6.8467,0;1.677,-6.8476,0;2.6281,-6.5387,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.9551,-9.1642,0;.8675,-1.4975,0;3.1631,-8.186,0;1.3685,-7.8005,0;.8675,-.4975,0;3.3711,-7.2079,0;2.8361,-5.5606,0;.3639,-7.7996,0;.8675,1.5129,0;-1.4289,-8.181,0;-3.749,-5.6066,0;-2.2616,-4.2581,0;-.4326,-4.261,0;2.1677,-4.261,0;-.4337,-2.7565,0;2.1688,-2.7565,0;-.7273,-5.2194,0;-2.9596,-7.2313,0;-.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;3.4442,-9.2682,0;2.466,-9.0602,0;2.8511,-9.6532,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.674,-8.082,0;3.6522,-8.2901,0;3.8467,-7.0535,0;-.9534,-8.3357,0;-4.1197,-5.9421,0;
Duplicates	DB06961_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06961_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06961_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06961_p0.sdf