CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196369_p7 (2539150)

Formula C₃₅H₃₄N₃O₅

MW 576.67

InChIKey JWDSOBGXBGZRKS-FUCOVQAENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 11

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 2

XLogP3 0

XLogP 5.25

logP 6.8787

PSA 109.26

MR 171.035

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.1791

PM7_Total_Energy_ev -6784.3224

PM7_Electronic_Energy_ev -71158.40564

PM7_Dipole_Debye 11.252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.023

PM7_LUMO_Energy_ev -3.832

PM7_COSMO_Area_square_ang 545.18

PM7_COSMO_Volue_cubic_ang 707.12

PM7_Electron_Affinity_ev 3.832

PM7_Ionization_Energy_ev 11.023

PM7_Energy_Gap_ev 7.191

PM7_Global_Hardness_ev 3.5955

PM7_Global_Softness_ev 0.27812543457099154

PM7_Chemical_Potential_ev -7.4275

PM7_Electronigativity_ev 7.4275

PM7_Back_Donation_Energy_ev -0.898875

PM7_Electrophilicity_ev 7.671778090668892

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

SMILES c1ccc(cc1)c2ccc(cc2)c3cc(c(cc3O)O)c4c(c(no4)C(=O)NCC)c5ccc(cc5)C[NH+]6CCOCC6

Canonical_SMILES CCNC(=O)c1noc(c1c1ccc(cc1)C[NH+]1CCOCC1)c1cc(c2ccc(cc2)c2ccccc2)c(cc1O)O

InChI 1/C35H33N3O5/c1-2-36-35(41)33-32(27-10-8-23(9-11-27)22-38-16-18-42-19-17-38)34(43-37-33)29-20-28(30(39)21-31(29)40)26-14-12-25(13-15-26)24-6-4-3-5-7-24/h3-15,20-21,39-40H,2,16-19,22H2,1H3,(H,36,41)/p+1/fC35H34N3O5/h36,38H/q+1

InChI_3D 1S/C35H33N3O5/c1-2-36-35(41)33-32(27-10-8-23(9-11-27)22-38-16-18-42-19-17-38)34(43-37-33)29-20-28(30(39)21-31(29)40)26-14-12-25(13-15-26)24-6-4-3-5-7-24/h3-15,20-21,39-40H,2,16-19,22H2,1H3,(H,36,41)/p+1

AuxInfo 1/1/N:33,35,1,2,3,4,5,12,13,10,11,6,7,8,9,29,30,31,32,14,15,34,23,16,17,18,19,20,21,24,25,22,27,26,28,38,36,37,42,43,39,41,40/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;;;d4s5;s6d7s16;s8d9;s10d11;d14s18;s14;s19;s12d13;d15s20;s15d21;s21d22;s22;s27;;;s29;s30;;s23;s33;d27;s29s30s34;s28s35;d28;s26s36;s31s32;s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s35;s35;s38;s42;s43;s37;/rC:-3.2587,-3.1256,0;-2.3305,-2.7535,0;-3.4064,-4.1147,0;-1.5419,-3.3768,0;-2.6178,-4.738,0;.0312,-4.6202,0;-1.0446,-5.9814,0;.8198,-5.2436,0;-.256,-6.6047,0;2.9394,-4.3227,0;4.2696,-3.2087,0;2.294,-3.552,0;3.6242,-2.4381,0;2.393,-6.487,0;2.1057,-8.4715,0;-1.6815,-4.3722,0;-.897,-4.9923,0;.6802,-6.239,0;3.9239,-4.1471,0;1.4647,-6.8591,0;3.1816,-7.1103,0;5.0475,-5.4888,0;2.6331,-2.6058,0;1.3171,-7.8481,0;3.0419,-8.1057,0;4.8059,-6.4591,0;6.0467,-5.4212,0;6.5775,-4.5737,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;8.5139,-6.3766,0;1.9911,-1.8392,0;8.0454,-5.4932,0;6.422,-6.3498,0;.8675,-.4975,0;7.5769,-4.6097,0;6.109,-3.6903,0;5.6512,-6.9941,0;.8675,1.5129,0;.3873,-8.2162,0;3.8265,-8.7258,0;-3.651,-2.8155,0;-2.2588,-2.2587,0;-3.8713,-4.2987,0;-1.0778,-3.1908,0;-2.6916,-5.2325,0;.1029,-4.1254,0;-1.5095,-6.1654,0;1.2839,-5.0575,0;-.3299,-7.0992,0;2.7686,-4.7926,0;4.7622,-3.1231,0;1.8018,-3.6398,0;3.797,-1.9689,0;2.4646,-5.9921,0;2.0319,-8.966,0;-.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;8.0722,-6.6109,0;8.9557,-6.1423,0;8.7482,-6.8183,0;1.6077,-2.1602,0;2.3744,-1.5181,0;7.6037,-5.7274,0;8.4871,-5.2589,0;7.8423,-4.186,0;.3142,-8.7108,0;4.2911,-8.5411,0;.5465,-.8808,0;

Duplicates CHEMBL5196369_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196369_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196369_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196369_p7.sdf

Formula	C₃₅H₃₄N₃O₅
MW	576.67
InChIKey	JWDSOBGXBGZRKS-FUCOVQAENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	11
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	2
XLogP3	0
XLogP	5.25
logP	6.8787
PSA	109.26
MR	171.035
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.1791
PM7_Total_Energy_ev	-6784.3224
PM7_Electronic_Energy_ev	-71158.40564
PM7_Dipole_Debye	11.252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.023
PM7_LUMO_Energy_ev	-3.832
PM7_COSMO_Area_square_ang	545.18
PM7_COSMO_Volue_cubic_ang	707.12
PM7_Electron_Affinity_ev	3.832
PM7_Ionization_Energy_ev	11.023
PM7_Energy_Gap_ev	7.191
PM7_Global_Hardness_ev	3.5955
PM7_Global_Softness_ev	0.27812543457099154
PM7_Chemical_Potential_ev	-7.4275
PM7_Electronigativity_ev	7.4275
PM7_Back_Donation_Energy_ev	-0.898875
PM7_Electrophilicity_ev	7.671778090668892
OPENEYE_Name	5-[2,4-dihydroxy-5-(4-phenylphenyl)phenyl]-~{N}-ethyl-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1ccc(cc1)c2ccc(cc2)c3cc(c(cc3O)O)c4c(c(no4)C(=O)NCC)c5ccc(cc5)C[NH+]6CCOCC6
Canonical_SMILES	CCNC(=O)c1noc(c1c1ccc(cc1)C[NH+]1CCOCC1)c1cc(c2ccc(cc2)c2ccccc2)c(cc1O)O
InChI	1/C35H33N3O5/c1-2-36-35(41)33-32(27-10-8-23(9-11-27)22-38-16-18-42-19-17-38)34(43-37-33)29-20-28(30(39)21-31(29)40)26-14-12-25(13-15-26)24-6-4-3-5-7-24/h3-15,20-21,39-40H,2,16-19,22H2,1H3,(H,36,41)/p+1/fC35H34N3O5/h36,38H/q+1
InChI_3D	1S/C35H33N3O5/c1-2-36-35(41)33-32(27-10-8-23(9-11-27)22-38-16-18-42-19-17-38)34(43-37-33)29-20-28(30(39)21-31(29)40)26-14-12-25(13-15-26)24-6-4-3-5-7-24/h3-15,20-21,39-40H,2,16-19,22H2,1H3,(H,36,41)/p+1
AuxInfo	1/1/N:33,35,1,2,3,4,5,12,13,10,11,6,7,8,9,29,30,31,32,14,15,34,23,16,17,18,19,20,21,24,25,22,27,26,28,38,36,37,42,43,39,41,40/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;;;d4s5;s6d7s16;s8d9;s10d11;d14s18;s14;s19;s12d13;d15s20;s15d21;s21d22;s22;s27;;;s29;s30;;s23;s33;d27;s29s30s34;s28s35;d28;s26s36;s31s32;s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s35;s35;s38;s42;s43;s37;/rC:-3.2587,-3.1256,0;-2.3305,-2.7535,0;-3.4064,-4.1147,0;-1.5419,-3.3768,0;-2.6178,-4.738,0;.0312,-4.6202,0;-1.0446,-5.9814,0;.8198,-5.2436,0;-.256,-6.6047,0;2.9394,-4.3227,0;4.2696,-3.2087,0;2.294,-3.552,0;3.6242,-2.4381,0;2.393,-6.487,0;2.1057,-8.4715,0;-1.6815,-4.3722,0;-.897,-4.9923,0;.6802,-6.239,0;3.9239,-4.1471,0;1.4647,-6.8591,0;3.1816,-7.1103,0;5.0475,-5.4888,0;2.6331,-2.6058,0;1.3171,-7.8481,0;3.0419,-8.1057,0;4.8059,-6.4591,0;6.0467,-5.4212,0;6.5775,-4.5737,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;8.5139,-6.3766,0;1.9911,-1.8392,0;8.0454,-5.4932,0;6.422,-6.3498,0;.8675,-.4975,0;7.5769,-4.6097,0;6.109,-3.6903,0;5.6512,-6.9941,0;.8675,1.5129,0;.3873,-8.2162,0;3.8265,-8.7258,0;-3.651,-2.8155,0;-2.2588,-2.2587,0;-3.8713,-4.2987,0;-1.0778,-3.1908,0;-2.6916,-5.2325,0;.1029,-4.1254,0;-1.5095,-6.1654,0;1.2839,-5.0575,0;-.3299,-7.0992,0;2.7686,-4.7926,0;4.7622,-3.1231,0;1.8018,-3.6398,0;3.797,-1.9689,0;2.4646,-5.9921,0;2.0319,-8.966,0;-.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;8.0722,-6.6109,0;8.9557,-6.1423,0;8.7482,-6.8183,0;1.6077,-2.1602,0;2.3744,-1.5181,0;7.6037,-5.7274,0;8.4871,-5.2589,0;7.8423,-4.186,0;.3142,-8.7108,0;4.2911,-8.5411,0;.5465,-.8808,0;
Duplicates	CHEMBL5196369_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196369_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196369_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196369_p7.sdf