CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107213_s0_t0 (7676)

Formula C₃₀H₃₂N₂O₅

MW 500.59

InChIKey HMVLNQGQWYEOQC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.06

logP 5.7637

PSA 94.15

MR 146.74

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.08677

PM7_Total_Energy_ev -5963.43886

PM7_Electronic_Energy_ev -60616.53052

PM7_Dipole_Debye 3.34737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev -0.474

PM7_COSMO_Area_square_ang 488.61

PM7_COSMO_Volue_cubic_ang 626.48

PM7_Electron_Affinity_ev 0.474

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 8.411

PM7_Global_Hardness_ev 4.2055

PM7_Global_Softness_ev 0.23778385447628106

PM7_Chemical_Potential_ev -4.6795

PM7_Electronigativity_ev 4.6795

PM7_Back_Donation_Energy_ev -1.051375

PM7_Electrophilicity_ev 2.6034621626441563

OPENEYE_Name ethyl (4~{R},5~{Z})-5-[ethoxy(hydroxy)methylene]-2,6-dimethyl-4-[3-phenyl-5-(2-phenylethyl)isoxazol-4-yl]-4~{H}-pyridine-3-carboxylate

SMILES c1ccc(cc1)c2c(c(on2)CCc3ccccc3)C4C(=C(N=C(C4=C(O)OCC)C)C)C(=O)OCC

Canonical_SMILES CCO/C(=C/1C(=NC(=C([C@@H]1c1c(CCc2ccccc2)onc1c1ccccc1)C(=O)OCC)C)C)/O

InChI 1/C30H32N2O5/c1-5-35-29(33)24-19(3)31-20(4)25(30(34)36-6-2)27(24)26-23(18-17-21-13-9-7-10-14-21)37-32-28(26)22-15-11-8-12-16-22/h7-16,27,33H,5-6,17-18H2,1-4H3

InChI_3D 1S/C30H32N2O5/c1-5-35-29(33)24-19(3)31-20(4)25(30(34)36-6-2)27(24)26-23(18-17-21-13-9-7-10-14-21)37-32-28(26)22-15-11-8-12-16-22/h7-16,27,33H,5-6,17-18H2,1-4H3/b29-24+/t27-/m1/s1

AuxInfo 1/0/N:26,25,24,23,30,29,2,1,5,6,3,4,9,10,7,8,27,28,19,17,13,11,15,18,16,12,22,14,21,20,32,31,35,33,37,36,34/E:(9,10)(11,12)(13,14)(15,16)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;;d9s10;s11s12;d12;;d16;;s18;s16;w18;s12s16s18;s17;s19;;;s13;s15s27;s25;s26;d14;s17d19;d20;s15s31;s21;s20s29;s21s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;/rC:-3.0877,-3.1442,0;4.6886,4.1882,0;-2.9505,-2.1536,0;-2.302,-3.7628,0;5.1613,3.307,0;3.6892,4.2253,0;-2.0182,-1.7778,0;-1.3697,-3.3871,0;4.6292,2.4541,0;3.1572,3.3724,0;-1.223,-2.3927,0;.642,-.7667,0;3.6245,2.4825,0;.4001,-1.7385,0;1.6397,-.6992,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3818,-.3797,0;;-2.3856,2.3732,0;1.735,2.0001,0;-4.3301,-.5075,0;4.1109,-2.3822,0;3.0952,1.634,0;2.5659,.7856,0;-3.4648,-.0063,0;3.2456,-1.881,0;1.2484,-2.271,0;0,2.0104,0;-1.7313,-1.0038,0;2.018,-1.6253,0;3.2485,.119,0;-2.5995,.495,0;2.3803,-1.3797,0;-3.5515,-3.3311,0;4.9532,4.6124,0;-3.3447,-1.846,0;-2.3727,-4.2578,0;5.661,3.2906,0;3.4548,4.6669,0;-1.9497,-1.2826,0;-.9768,-3.6964,0;4.8656,2.0135,0;2.6575,3.3909,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-4.5808,-.0749,0;-4.7628,-.7582,0;-4.0795,-.9402,0;4.3615,-1.9496,0;3.8603,-2.8149,0;4.5436,-2.6328,0;3.5194,1.3694,0;2.671,1.8987,0;2.1417,1.0502,0;2.9902,.521,0;-3.2142,-.4389,0;-3.7155,.4264,0;2.995,-2.3136,0;3.4963,-1.4483,0;3.6812,-.1316,0;

Duplicates CHEMBL107213_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107213_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107213_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107213_s0_t0.sdf

Formula	C₃₀H₃₂N₂O₅
MW	500.59
InChIKey	HMVLNQGQWYEOQC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.06
logP	5.7637
PSA	94.15
MR	146.74
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.08677
PM7_Total_Energy_ev	-5963.43886
PM7_Electronic_Energy_ev	-60616.53052
PM7_Dipole_Debye	3.34737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	-0.474
PM7_COSMO_Area_square_ang	488.61
PM7_COSMO_Volue_cubic_ang	626.48
PM7_Electron_Affinity_ev	0.474
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	8.411
PM7_Global_Hardness_ev	4.2055
PM7_Global_Softness_ev	0.23778385447628106
PM7_Chemical_Potential_ev	-4.6795
PM7_Electronigativity_ev	4.6795
PM7_Back_Donation_Energy_ev	-1.051375
PM7_Electrophilicity_ev	2.6034621626441563
OPENEYE_Name	ethyl (4~{R},5~{Z})-5-[ethoxy(hydroxy)methylene]-2,6-dimethyl-4-[3-phenyl-5-(2-phenylethyl)isoxazol-4-yl]-4~{H}-pyridine-3-carboxylate
SMILES	c1ccc(cc1)c2c(c(on2)CCc3ccccc3)C4C(=C(N=C(C4=C(O)OCC)C)C)C(=O)OCC
Canonical_SMILES	CCO/C(=C/1C(=NC(=C([C@@H]1c1c(CCc2ccccc2)onc1c1ccccc1)C(=O)OCC)C)C)/O
InChI	1/C30H32N2O5/c1-5-35-29(33)24-19(3)31-20(4)25(30(34)36-6-2)27(24)26-23(18-17-21-13-9-7-10-14-21)37-32-28(26)22-15-11-8-12-16-22/h7-16,27,33H,5-6,17-18H2,1-4H3
InChI_3D	1S/C30H32N2O5/c1-5-35-29(33)24-19(3)31-20(4)25(30(34)36-6-2)27(24)26-23(18-17-21-13-9-7-10-14-21)37-32-28(26)22-15-11-8-12-16-22/h7-16,27,33H,5-6,17-18H2,1-4H3/b29-24+/t27-/m1/s1
AuxInfo	1/0/N:26,25,24,23,30,29,2,1,5,6,3,4,9,10,7,8,27,28,19,17,13,11,15,18,16,12,22,14,21,20,32,31,35,33,37,36,34/E:(9,10)(11,12)(13,14)(15,16)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;;d9s10;s11s12;d12;;d16;;s18;s16;w18;s12s16s18;s17;s19;;;s13;s15s27;s25;s26;d14;s17d19;d20;s15s31;s21;s20s29;s21s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;/rC:-3.0877,-3.1442,0;4.6886,4.1882,0;-2.9505,-2.1536,0;-2.302,-3.7628,0;5.1613,3.307,0;3.6892,4.2253,0;-2.0182,-1.7778,0;-1.3697,-3.3871,0;4.6292,2.4541,0;3.1572,3.3724,0;-1.223,-2.3927,0;.642,-.7667,0;3.6245,2.4825,0;.4001,-1.7385,0;1.6397,-.6992,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3818,-.3797,0;;-2.3856,2.3732,0;1.735,2.0001,0;-4.3301,-.5075,0;4.1109,-2.3822,0;3.0952,1.634,0;2.5659,.7856,0;-3.4648,-.0063,0;3.2456,-1.881,0;1.2484,-2.271,0;0,2.0104,0;-1.7313,-1.0038,0;2.018,-1.6253,0;3.2485,.119,0;-2.5995,.495,0;2.3803,-1.3797,0;-3.5515,-3.3311,0;4.9532,4.6124,0;-3.3447,-1.846,0;-2.3727,-4.2578,0;5.661,3.2906,0;3.4548,4.6669,0;-1.9497,-1.2826,0;-.9768,-3.6964,0;4.8656,2.0135,0;2.6575,3.3909,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-4.5808,-.0749,0;-4.7628,-.7582,0;-4.0795,-.9402,0;4.3615,-1.9496,0;3.8603,-2.8149,0;4.5436,-2.6328,0;3.5194,1.3694,0;2.671,1.8987,0;2.1417,1.0502,0;2.9902,.521,0;-3.2142,-.4389,0;-3.7155,.4264,0;2.995,-2.3136,0;3.4963,-1.4483,0;3.6812,-.1316,0;
Duplicates	CHEMBL107213_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107213_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107213_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107213_s0_t0.sdf