CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104198_t0 (4344)

Formula C₃₀H₃₁NO₆

MW 501.58

InChIKey MQSZJAFZHAIISG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.9

logP 4.4765

PSA 86.58

MR 144.553

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.6533

PM7_Total_Energy_ev -6058.77881

PM7_Electronic_Energy_ev -57191.85833

PM7_Dipole_Debye 3.46196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 518.11

PM7_COSMO_Volue_cubic_ang 614.77

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -4.812

PM7_Electronigativity_ev 4.812

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 2.786443321299639

OPENEYE_Name ethyl (4~{S},5~{Z})-5-[[(4~{S})-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-hydroxy-methylene]-6-methyl-2-phenyl-4-(2-phenylethynyl)-4~{H}-pyridine-3-carboxylate

SMILES C(#CC1C(=C(N=C(C1=C(O)OCC2COC(O2)(C)C)C)c3ccccc3)C(=O)OCC)c4ccccc4

Canonical_SMILES CCOC(=O)C1=C(N=C(/C(=C(OC[C@H]2COC(O2)(C)C)/O)/[C@@H]1C#Cc1ccccc1)C)c1ccccc1

InChI 1/C30H31NO6/c1-5-34-29(33)26-24(17-16-21-12-8-6-9-13-21)25(20(2)31-27(26)22-14-10-7-11-15-22)28(32)35-18-23-19-36-30(3,4)37-23/h6-15,23-24,32H,5,18-19H2,1-4H3

InChI_3D 1S/C30H31NO6/c1-5-34-29(33)26-24(17-16-21-12-8-6-9-13-21)25(20(2)31-27(26)22-14-10-7-11-15-22)28(32)35-18-23-19-36-30(3,4)37-23/h6-15,23-24,32H,5,18-19H2,1-4H3/b28-25+/t23-,24-/m0/s1

AuxInfo 1/0/N:28,25,26,27,30,3,4,5,6,7,8,9,10,11,12,1,2,29,21,18,13,14,23,22,17,16,15,20,19,24,31,35,32,36,37,33,34/E:(3,4)(8,9)(10,11)(12,13)(14,15)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;s1d9s10;d11s12;s14;d15;;s17;s16;w17;;s2s16s17;s21;;s18;s24;s24;;s23;s28;s15d18;d19;s21s24;s23s24;s20;s19s30;s20s29;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s35;/rC:1.2841,-1.5333,0;.642,-.7667,0;3.6984,-4.4163,0;-4.1296,3.3733,0;2.7139,-4.5919,0;4.0441,-3.4779,0;-3.2665,3.8784,0;-4.1296,2.3733,0;2.0686,-3.8212,0;3.3987,-2.7073,0;-2.3945,3.3783,0;-3.2576,1.8732,0;2.4077,-2.875,0;-2.3856,2.3732,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3818,-.3797,0;.585,-3.5599,0;;-.0032,-2.7512,0;-.9579,-4.0595,0;1.735,2.0001,0;-2.6982,-3.8748,0;-1.1663,-5.0376,0;-4.3301,-.5075,0;1.5136,-1.8784,0;-3.4648,-.0063,0;0,2.0104,0;-1.7313,-1.0038,0;-.0053,-4.3689,0;-.9562,-3.0551,0;3.2485,.119,0;-2.5995,.495,0;2.3803,-1.3797,0;4.0195,-4.7996,0;-4.5634,3.622,0;2.5432,-5.0618,0;4.5367,-3.3923,0;-3.2687,4.3784,0;-4.5622,2.1226,0;1.5763,-3.909,0;3.5716,-2.2381,0;-1.963,3.6309,0;-3.2576,1.3732,0;.9562,-3.8949,0;.9567,-3.2255,0;-.321,-.3833,0;-.205,-2.2938,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-2.6454,-3.3775,0;-2.751,-4.372,0;-3.1954,-3.822,0;-.6772,-5.1418,0;-1.6553,-4.9334,0;-1.2704,-5.5266,0;-4.5808,-.0749,0;-4.7628,-.7582,0;-4.0795,-.9402,0;1.2642,-1.4451,0;1.7629,-2.3118,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.6812,-.1316,0;

Duplicates CHEMBL104198_t0;CHEMBL431232_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104198_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104198_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104198_t0.sdf

Formula	C₃₀H₃₁NO₆
MW	501.58
InChIKey	MQSZJAFZHAIISG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.9
logP	4.4765
PSA	86.58
MR	144.553
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.6533
PM7_Total_Energy_ev	-6058.77881
PM7_Electronic_Energy_ev	-57191.85833
PM7_Dipole_Debye	3.46196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	518.11
PM7_COSMO_Volue_cubic_ang	614.77
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-4.812
PM7_Electronigativity_ev	4.812
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	2.786443321299639
OPENEYE_Name	ethyl (4~{S},5~{Z})-5-[[(4~{S})-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-hydroxy-methylene]-6-methyl-2-phenyl-4-(2-phenylethynyl)-4~{H}-pyridine-3-carboxylate
SMILES	C(#CC1C(=C(N=C(C1=C(O)OCC2COC(O2)(C)C)C)c3ccccc3)C(=O)OCC)c4ccccc4
Canonical_SMILES	CCOC(=O)C1=C(N=C(/C(=C(OC[C@H]2COC(O2)(C)C)/O)/[C@@H]1C#Cc1ccccc1)C)c1ccccc1
InChI	1/C30H31NO6/c1-5-34-29(33)26-24(17-16-21-12-8-6-9-13-21)25(20(2)31-27(26)22-14-10-7-11-15-22)28(32)35-18-23-19-36-30(3,4)37-23/h6-15,23-24,32H,5,18-19H2,1-4H3
InChI_3D	1S/C30H31NO6/c1-5-34-29(33)26-24(17-16-21-12-8-6-9-13-21)25(20(2)31-27(26)22-14-10-7-11-15-22)28(32)35-18-23-19-36-30(3,4)37-23/h6-15,23-24,32H,5,18-19H2,1-4H3/b28-25+/t23-,24-/m0/s1
AuxInfo	1/0/N:28,25,26,27,30,3,4,5,6,7,8,9,10,11,12,1,2,29,21,18,13,14,23,22,17,16,15,20,19,24,31,35,32,36,37,33,34/E:(3,4)(8,9)(10,11)(12,13)(14,15)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;s1d9s10;d11s12;s14;d15;;s17;s16;w17;;s2s16s17;s21;;s18;s24;s24;;s23;s28;s15d18;d19;s21s24;s23s24;s20;s19s30;s20s29;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s35;/rC:1.2841,-1.5333,0;.642,-.7667,0;3.6984,-4.4163,0;-4.1296,3.3733,0;2.7139,-4.5919,0;4.0441,-3.4779,0;-3.2665,3.8784,0;-4.1296,2.3733,0;2.0686,-3.8212,0;3.3987,-2.7073,0;-2.3945,3.3783,0;-3.2576,1.8732,0;2.4077,-2.875,0;-2.3856,2.3732,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3818,-.3797,0;.585,-3.5599,0;;-.0032,-2.7512,0;-.9579,-4.0595,0;1.735,2.0001,0;-2.6982,-3.8748,0;-1.1663,-5.0376,0;-4.3301,-.5075,0;1.5136,-1.8784,0;-3.4648,-.0063,0;0,2.0104,0;-1.7313,-1.0038,0;-.0053,-4.3689,0;-.9562,-3.0551,0;3.2485,.119,0;-2.5995,.495,0;2.3803,-1.3797,0;4.0195,-4.7996,0;-4.5634,3.622,0;2.5432,-5.0618,0;4.5367,-3.3923,0;-3.2687,4.3784,0;-4.5622,2.1226,0;1.5763,-3.909,0;3.5716,-2.2381,0;-1.963,3.6309,0;-3.2576,1.3732,0;.9562,-3.8949,0;.9567,-3.2255,0;-.321,-.3833,0;-.205,-2.2938,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-2.6454,-3.3775,0;-2.751,-4.372,0;-3.1954,-3.822,0;-.6772,-5.1418,0;-1.6553,-4.9334,0;-1.2704,-5.5266,0;-4.5808,-.0749,0;-4.7628,-.7582,0;-4.0795,-.9402,0;1.2642,-1.4451,0;1.7629,-2.3118,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.6812,-.1316,0;
Duplicates	CHEMBL104198_t0;CHEMBL431232_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104198_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104198_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104198_t0.sdf