CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196706_p0 (2539520)

Formula C₃₂H₃₅N₃O₅

MW 541.65

InChIKey CUNBYBYDCDCAOZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.3

logP 5.6473

PSA 99.27

MR 159.311

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.71524

PM7_Total_Energy_ev -6435.9692

PM7_Electronic_Energy_ev -65734.45412

PM7_Dipole_Debye 4.43311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -0.685

PM7_COSMO_Area_square_ang 530.33

PM7_COSMO_Volue_cubic_ang 668.57

PM7_Electron_Affinity_ev 0.685

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 8.214

PM7_Global_Hardness_ev 4.107

PM7_Global_Softness_ev 0.24348672997321646

PM7_Chemical_Potential_ev -4.792

PM7_Electronigativity_ev 4.792

PM7_Back_Donation_Energy_ev -1.02675

PM7_Electrophilicity_ev 2.795625030435841

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

SMILES c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)N(CC)CC)c4ccc(cc4)CN5CCOCC5)C

Canonical_SMILES CCN(C(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)c1cc(c2ccc(cc2)C)c(cc1O)O)CC

InChI 1/C32H35N3O5/c1-4-35(5-2)32(38)30-29(24-12-8-22(9-13-24)20-34-14-16-39-17-15-34)31(40-33-30)26-18-25(27(36)19-28(26)37)23-10-6-21(3)7-11-23/h6-13,18-19,36-37H,4-5,14-17,20H2,1-3H3

InChI_3D 1S/C32H35N3O5/c1-4-35(5-2)32(38)30-29(24-12-8-22(9-13-24)20-34-14-16-39-17-15-34)31(40-33-30)26-18-25(27(36)19-28(26)37)23-10-6-21(3)7-11-23/h6-13,18-19,36-37H,4-5,14-17,20H2,1-3H3

AuxInfo 1/0/N:28,29,27,31,32,5,6,7,8,1,2,3,4,23,24,25,26,9,10,30,16,17,11,12,13,14,18,19,15,21,20,22,33,34,35,39,40,36,38,37/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;;s23;s24;s16;;;s17;s28;s29;d21;s23s24s30;s22s31s32;d22;s20s33;s25s26;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s39;s40;/rC:-3.9129,-2.9683,0;-2.2142,-2.6155,0;1.735,-4.0104,0;0,-4.0104,0;-4.1173,-1.9841,0;-2.4186,-1.6313,0;1.735,-3.0052,0;0,-3.0052,0;-1.8085,-4.5689,0;-3.3029,-5.9059,0;-2.9624,-3.279,0;.8675,-4.5079,0;-2.759,-4.2581,0;-1.6041,-5.5531,0;.8675,-5.5079,0;-3.3712,-1.3106,0;.8675,-2.4975,0;-3.5073,-4.9217,0;-2.3502,-6.2265,0;.0593,-6.0967,0;1.677,-6.0976,0;2.6281,-5.7887,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.5745,-.3315,0;2.9551,-8.4142,0;5.2733,-5.8401,0;.8675,-1.4975,0;3.1631,-7.436,0;4.3222,-6.149,0;1.3685,-7.0505,0;.8675,-.4975,0;3.3711,-6.4579,0;2.8361,-4.8106,0;.3639,-7.0496,0;.8675,1.5129,0;-4.4564,-4.6068,0;-2.1469,-7.2057,0;-4.2856,-3.3017,0;-1.7396,-2.773,0;2.1677,-4.261,0;-.4326,-4.261,0;-4.5926,-1.8288,0;-2.0444,-1.2996,0;2.1688,-2.7565,0;-.4337,-2.7565,0;-1.4358,-4.2355,0;-3.677,-6.2376,0;-.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;-4.0641,-.4332,0;-3.0849,-.2299,0;-3.6762,.158,0;2.466,-8.3102,0;3.4442,-8.5182,0;2.8511,-8.9032,0;5.1188,-5.3645,0;5.4278,-6.3156,0;5.7488,-5.6856,0;.3675,-1.4975,0;1.3675,-1.4975,0;3.6522,-7.5401,0;2.674,-7.332,0;4.4767,-6.6245,0;4.1678,-5.6735,0;-4.83,-4.9391,0;-1.6721,-7.3624,0;

Duplicates CHEMBL5196706_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196706_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196706_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196706_p0.sdf

Formula	C₃₂H₃₅N₃O₅
MW	541.65
InChIKey	CUNBYBYDCDCAOZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.3
logP	5.6473
PSA	99.27
MR	159.311
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.71524
PM7_Total_Energy_ev	-6435.9692
PM7_Electronic_Energy_ev	-65734.45412
PM7_Dipole_Debye	4.43311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-0.685
PM7_COSMO_Area_square_ang	530.33
PM7_COSMO_Volue_cubic_ang	668.57
PM7_Electron_Affinity_ev	0.685
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	8.214
PM7_Global_Hardness_ev	4.107
PM7_Global_Softness_ev	0.24348672997321646
PM7_Chemical_Potential_ev	-4.792
PM7_Electronigativity_ev	4.792
PM7_Back_Donation_Energy_ev	-1.02675
PM7_Electrophilicity_ev	2.795625030435841
OPENEYE_Name	5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-~{N},~{N}-diethyl-4-[4-(morpholinomethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)N(CC)CC)c4ccc(cc4)CN5CCOCC5)C
Canonical_SMILES	CCN(C(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)c1cc(c2ccc(cc2)C)c(cc1O)O)CC
InChI	1/C32H35N3O5/c1-4-35(5-2)32(38)30-29(24-12-8-22(9-13-24)20-34-14-16-39-17-15-34)31(40-33-30)26-18-25(27(36)19-28(26)37)23-10-6-21(3)7-11-23/h6-13,18-19,36-37H,4-5,14-17,20H2,1-3H3
InChI_3D	1S/C32H35N3O5/c1-4-35(5-2)32(38)30-29(24-12-8-22(9-13-24)20-34-14-16-39-17-15-34)31(40-33-30)26-18-25(27(36)19-28(26)37)23-10-6-21(3)7-11-23/h6-13,18-19,36-37H,4-5,14-17,20H2,1-3H3
AuxInfo	1/0/N:28,29,27,31,32,5,6,7,8,1,2,3,4,23,24,25,26,9,10,30,16,17,11,12,13,14,18,19,15,21,20,22,33,34,35,39,40,36,38,37/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;;s23;s24;s16;;;s17;s28;s29;d21;s23s24s30;s22s31s32;d22;s20s33;s25s26;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s39;s40;/rC:-3.9129,-2.9683,0;-2.2142,-2.6155,0;1.735,-4.0104,0;0,-4.0104,0;-4.1173,-1.9841,0;-2.4186,-1.6313,0;1.735,-3.0052,0;0,-3.0052,0;-1.8085,-4.5689,0;-3.3029,-5.9059,0;-2.9624,-3.279,0;.8675,-4.5079,0;-2.759,-4.2581,0;-1.6041,-5.5531,0;.8675,-5.5079,0;-3.3712,-1.3106,0;.8675,-2.4975,0;-3.5073,-4.9217,0;-2.3502,-6.2265,0;.0593,-6.0967,0;1.677,-6.0976,0;2.6281,-5.7887,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.5745,-.3315,0;2.9551,-8.4142,0;5.2733,-5.8401,0;.8675,-1.4975,0;3.1631,-7.436,0;4.3222,-6.149,0;1.3685,-7.0505,0;.8675,-.4975,0;3.3711,-6.4579,0;2.8361,-4.8106,0;.3639,-7.0496,0;.8675,1.5129,0;-4.4564,-4.6068,0;-2.1469,-7.2057,0;-4.2856,-3.3017,0;-1.7396,-2.773,0;2.1677,-4.261,0;-.4326,-4.261,0;-4.5926,-1.8288,0;-2.0444,-1.2996,0;2.1688,-2.7565,0;-.4337,-2.7565,0;-1.4358,-4.2355,0;-3.677,-6.2376,0;-.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;-4.0641,-.4332,0;-3.0849,-.2299,0;-3.6762,.158,0;2.466,-8.3102,0;3.4442,-8.5182,0;2.8511,-8.9032,0;5.1188,-5.3645,0;5.4278,-6.3156,0;5.7488,-5.6856,0;.3675,-1.4975,0;1.3675,-1.4975,0;3.6522,-7.5401,0;2.674,-7.332,0;4.4767,-6.6245,0;4.1678,-5.6735,0;-4.83,-4.9391,0;-1.6721,-7.3624,0;
Duplicates	CHEMBL5196706_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196706_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196706_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196706_p0.sdf