CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196047_s0 (2538807)

Formula C₃₁H₂₆N₄O₃

MW 502.57

InChIKey CIRLSXXITHQIMD-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.25

logP 6.393

PSA 88.33

MR 145.246

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.55585

PM7_Total_Energy_ev -5786.04057

PM7_Electronic_Energy_ev -55936.69832

PM7_Dipole_Debye 5.32378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 501.52

PM7_COSMO_Volue_cubic_ang 608.05

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 8.188

PM7_Global_Hardness_ev 4.094

PM7_Global_Softness_ev 0.24425989252564728

PM7_Chemical_Potential_ev -4.944

PM7_Electronigativity_ev 4.944

PM7_Back_Donation_Energy_ev -1.0235

PM7_Electrophilicity_ev 2.98523888617489

OPENEYE_Name ~{N}-[(1~{R})-2-oxo-2-[[(1~{S})-1-phenylethyl]amino]-1-(3-pyridyl)ethyl]-~{N}-(4-phenylphenyl)isoxazole-5-carboxamide

SMILES c1ccc(cc1)c2ccc(cc2)N(C(=O)c3ccno3)C(c4cccnc4)C(=O)NC(c5ccccc5)C

Canonical_SMILES C[C@@H](c1ccccc1)NC(=O)[C@H](N(C(=O)c1ccno1)c1ccc(cc1)c1ccccc1)c1cccnc1

InChI 1/C31H26N4O3/c1-22(23-9-4-2-5-10-23)34-30(36)29(26-13-8-19-32-21-26)35(31(37)28-18-20-33-38-28)27-16-14-25(15-17-27)24-11-6-3-7-12-24/h2-22,29H,1H3,(H,34,36)/f/h34H

InChI_3D 1S/C31H26N4O3/c1-22(23-9-4-2-5-10-23)34-30(36)29(26-13-8-19-32-21-26)35(31(37)28-18-20-33-38-28)27-16-14-25(15-17-27)24-11-6-3-7-12-24/h2-22,29H,1H3,(H,34,36)/t22-,29+/m0/s1

AuxInfo 1/1/N:29,2,1,5,6,3,4,7,12,13,8,9,14,10,11,15,16,17,18,19,20,31,23,21,22,24,25,26,30,28,27,32,33,34,35,37,36,38/E:(4,5)(6,7)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;;;s5;d6;d7;d10;s11;;s7;s17;;d8s9;s10d11s21;d12s13;s14d20;s15d16;d17;s26;;;s24s28;s23s29;d18s20;d19;s28s31;s25s27s30;d27;d28;s26s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s29;s29;s29;s30;s31;s34;/rC:9.1157,2.4959,0;-1.5057,-5.3627,0;8.2518,2.9997,0;9.1171,1.4959,0;-2.0069,-4.4974,0;-.5056,-5.3671,0;-.8675,.4975,0;7.3805,2.4984,0;8.2459,.9946,0;5.6425,1.4983,0;6.5079,-.0055,0;-1.5031,-3.6276,0;-.0018,-4.4973,0;;4.7713,.997,0;5.6366,-.5068,0;4.211,-3.3771,0;-.8675,1.5027,0;5.1902,-3.5872,0;.8675,1.5027,0;7.3731,1.4933,0;6.5064,.9945,0;-.4979,-3.6231,0;.8675,.4975,0;4.7639,-.0082,0;4.1109,-2.3822,0;3.2456,-1.881,0;1.8805,-1.245,0;-.486,-1.6076,0;2.3818,-.3797,0;.3793,-2.1088,0;0,2.0104,0;5.6947,-2.7219,0;.8805,-1.2435,0;3.2471,-.881,0;2.3789,-2.3797,0;2.3793,-2.1117,0;5.0242,-1.9739,0;9.549,2.7453,0;-1.7563,-5.7954,0;8.2532,3.4997,0;9.5501,1.2459,0;-2.5069,-4.4974,0;-.2569,-5.8008,0;-1.3001,.2469,0;6.9486,2.7503,0;8.2466,.4946,0;5.644,1.9983,0;6.9409,-.2555,0;-1.7537,-3.195,0;.4982,-4.4995,0;0,-.5,0;4.3394,1.2489,0;5.6373,-1.0068,0;3.8383,-3.7105,0;-1.3012,1.7514,0;5.3922,-4.0446,0;1.3012,1.7514,0;-.7367,-2.0402,0;-.2354,-1.1749,0;-.9187,-1.357,0;2.6324,.053,0;.8119,-2.3595,0;.6311,-.8102,0;

Duplicates CHEMBL5196047_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196047_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196047_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196047_s0.sdf

Formula	C₃₁H₂₆N₄O₃
MW	502.57
InChIKey	CIRLSXXITHQIMD-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.25
logP	6.393
PSA	88.33
MR	145.246
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.55585
PM7_Total_Energy_ev	-5786.04057
PM7_Electronic_Energy_ev	-55936.69832
PM7_Dipole_Debye	5.32378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	501.52
PM7_COSMO_Volue_cubic_ang	608.05
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	8.188
PM7_Global_Hardness_ev	4.094
PM7_Global_Softness_ev	0.24425989252564728
PM7_Chemical_Potential_ev	-4.944
PM7_Electronigativity_ev	4.944
PM7_Back_Donation_Energy_ev	-1.0235
PM7_Electrophilicity_ev	2.98523888617489
OPENEYE_Name	~{N}-[(1~{R})-2-oxo-2-[[(1~{S})-1-phenylethyl]amino]-1-(3-pyridyl)ethyl]-~{N}-(4-phenylphenyl)isoxazole-5-carboxamide
SMILES	c1ccc(cc1)c2ccc(cc2)N(C(=O)c3ccno3)C(c4cccnc4)C(=O)NC(c5ccccc5)C
Canonical_SMILES	C[C@@H](c1ccccc1)NC(=O)[C@H](N(C(=O)c1ccno1)c1ccc(cc1)c1ccccc1)c1cccnc1
InChI	1/C31H26N4O3/c1-22(23-9-4-2-5-10-23)34-30(36)29(26-13-8-19-32-21-26)35(31(37)28-18-20-33-38-28)27-16-14-25(15-17-27)24-11-6-3-7-12-24/h2-22,29H,1H3,(H,34,36)/f/h34H
InChI_3D	1S/C31H26N4O3/c1-22(23-9-4-2-5-10-23)34-30(36)29(26-13-8-19-32-21-26)35(31(37)28-18-20-33-38-28)27-16-14-25(15-17-27)24-11-6-3-7-12-24/h2-22,29H,1H3,(H,34,36)/t22-,29+/m0/s1
AuxInfo	1/1/N:29,2,1,5,6,3,4,7,12,13,8,9,14,10,11,15,16,17,18,19,20,31,23,21,22,24,25,26,30,28,27,32,33,34,35,37,36,38/E:(4,5)(6,7)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;;;s5;d6;d7;d10;s11;;s7;s17;;d8s9;s10d11s21;d12s13;s14d20;s15d16;d17;s26;;;s24s28;s23s29;d18s20;d19;s28s31;s25s27s30;d27;d28;s26s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s29;s29;s29;s30;s31;s34;/rC:9.1157,2.4959,0;-1.5057,-5.3627,0;8.2518,2.9997,0;9.1171,1.4959,0;-2.0069,-4.4974,0;-.5056,-5.3671,0;-.8675,.4975,0;7.3805,2.4984,0;8.2459,.9946,0;5.6425,1.4983,0;6.5079,-.0055,0;-1.5031,-3.6276,0;-.0018,-4.4973,0;;4.7713,.997,0;5.6366,-.5068,0;4.211,-3.3771,0;-.8675,1.5027,0;5.1902,-3.5872,0;.8675,1.5027,0;7.3731,1.4933,0;6.5064,.9945,0;-.4979,-3.6231,0;.8675,.4975,0;4.7639,-.0082,0;4.1109,-2.3822,0;3.2456,-1.881,0;1.8805,-1.245,0;-.486,-1.6076,0;2.3818,-.3797,0;.3793,-2.1088,0;0,2.0104,0;5.6947,-2.7219,0;.8805,-1.2435,0;3.2471,-.881,0;2.3789,-2.3797,0;2.3793,-2.1117,0;5.0242,-1.9739,0;9.549,2.7453,0;-1.7563,-5.7954,0;8.2532,3.4997,0;9.5501,1.2459,0;-2.5069,-4.4974,0;-.2569,-5.8008,0;-1.3001,.2469,0;6.9486,2.7503,0;8.2466,.4946,0;5.644,1.9983,0;6.9409,-.2555,0;-1.7537,-3.195,0;.4982,-4.4995,0;0,-.5,0;4.3394,1.2489,0;5.6373,-1.0068,0;3.8383,-3.7105,0;-1.3012,1.7514,0;5.3922,-4.0446,0;1.3012,1.7514,0;-.7367,-2.0402,0;-.2354,-1.1749,0;-.9187,-1.357,0;2.6324,.053,0;.8119,-2.3595,0;.6311,-.8102,0;
Duplicates	CHEMBL5196047_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196047_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196047_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196047_s0.sdf