CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104198_t1 (4345)

Formula C₃₀H₃₁NO₆

MW 501.58

InChIKey CHQJVWZMJWJRON-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 3

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.7

logP 3.7408

PSA 83.42

MR 142.863

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.25676

PM7_Total_Energy_ev -6059.35398

PM7_Electronic_Energy_ev -58557.15036

PM7_Dipole_Debye 1.93875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.279

PM7_LUMO_Energy_ev -1.043

PM7_COSMO_Area_square_ang 511.88

PM7_COSMO_Volue_cubic_ang 624.5

PM7_Electron_Affinity_ev 1.043

PM7_Ionization_Energy_ev 9.279

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -5.161

PM7_Electronigativity_ev 5.161

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 3.2340846284604177

OPENEYE_Name ~{O}5-[[(4~{R})-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ~{O}3-ethyl (3~{R},4~{S})-6-methyl-2-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-3,5-dicarboxylate

SMILES C(#CC1C(C(=NC(=C1C(=O)OCC2COC(O2)(C)C)C)c3ccccc3)C(=O)OCC)c4ccccc4

Canonical_SMILES CCOC(=O)[C@@H]1[C@@H](C#Cc2ccccc2)C(=C(N=C1c1ccccc1)C)C(=O)OC[C@H]1COC(O1)(C)C

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/h6-15,23-24,26H,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/h6-15,23-24,26H,5,18-19H2,1-4H3/t23-,24-,26+/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;s15;;d17;s16;s17;;s2s16s17;s21;;s18;s24;s24;;s23;s28;d15s18;d19;s21s24;s23s24;d20;s19s30;s20s29;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s21;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;/rC:1.7656,-2.1083,0;1.1236,-1.3417,0;3.6984,-4.4163,0;4.1296,3.3733,0;2.7139,-4.5919,0;4.0441,-3.4779,0;4.1296,2.3733,0;3.2665,3.8784,0;2.0686,-3.8212,0;3.3987,-2.7073,0;3.2576,1.8732,0;2.3945,3.3783,0;2.4077,-2.875,0;2.3856,2.3732,0;.8675,1.5027,0;.8675,.4975,0;-.8675,.4975,0;-.8675,1.5027,0;1.8525,.6702,0;-1.7328,-.0038,0;-4.3885,-1.6905,0;;-4.9791,-.8835,0;-5.93,-2.1945,0;-1.735,2.0001,0;-7.6708,-2.0148,0;-6.2896,-3.9072,0;4.4645,.2489,0;-3.4648,-.0063,0;3.4795,.0762,0;0,2.0104,0;2.1954,1.6096,0;-4.9764,-2.5011,0;-5.9312,-1.1901,0;-1.7313,-1.0038,0;2.4945,-.0965,0;-2.5995,.495,0;4.0195,-4.7996,0;4.5634,3.622,0;2.5432,-5.0618,0;4.5367,-3.3923,0;4.5622,2.1226,0;3.2687,4.3784,0;1.5763,-3.909,0;3.5716,-2.2381,0;3.2576,1.3732,0;1.963,3.6309,0;1.0376,.0273,0;-4.0164,-2.0244,0;-4.0178,-1.3549,0;-.321,-.3833,0;-5.1822,-.4266,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-7.6194,-1.5174,0;-7.7221,-2.5122,0;-8.1681,-1.9634,0;-6.779,-3.8044,0;-5.8003,-4.0099,0;-6.3924,-4.3965,0;4.5508,-.2436,0;4.957,.3353,0;4.3781,.7414,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.5658,-.4163,0;3.3931,.5687,0;

Duplicates CHEMBL104198_t1;CHEMBL431232_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104198_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104198_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104198_t1.sdf

Formula	C₃₀H₃₁NO₆
MW	501.58
InChIKey	CHQJVWZMJWJRON-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	3
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.7
logP	3.7408
PSA	83.42
MR	142.863
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.25676
PM7_Total_Energy_ev	-6059.35398
PM7_Electronic_Energy_ev	-58557.15036
PM7_Dipole_Debye	1.93875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.279
PM7_LUMO_Energy_ev	-1.043
PM7_COSMO_Area_square_ang	511.88
PM7_COSMO_Volue_cubic_ang	624.5
PM7_Electron_Affinity_ev	1.043
PM7_Ionization_Energy_ev	9.279
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-5.161
PM7_Electronigativity_ev	5.161
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	3.2340846284604177
OPENEYE_Name	~{O}5-[[(4~{R})-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ~{O}3-ethyl (3~{R},4~{S})-6-methyl-2-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILES	C(#CC1C(C(=NC(=C1C(=O)OCC2COC(O2)(C)C)C)c3ccccc3)C(=O)OCC)c4ccccc4
Canonical_SMILES	CCOC(=O)[C@@H]1[C@@H](C#Cc2ccccc2)C(=C(N=C1c1ccccc1)C)C(=O)OC[C@H]1COC(O1)(C)C
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/h6-15,23-24,26H,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/h6-15,23-24,26H,5,18-19H2,1-4H3/t23-,24-,26+/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;s15;;d17;s16;s17;;s2s16s17;s21;;s18;s24;s24;;s23;s28;d15s18;d19;s21s24;s23s24;d20;s19s30;s20s29;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s21;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;/rC:1.7656,-2.1083,0;1.1236,-1.3417,0;3.6984,-4.4163,0;4.1296,3.3733,0;2.7139,-4.5919,0;4.0441,-3.4779,0;4.1296,2.3733,0;3.2665,3.8784,0;2.0686,-3.8212,0;3.3987,-2.7073,0;3.2576,1.8732,0;2.3945,3.3783,0;2.4077,-2.875,0;2.3856,2.3732,0;.8675,1.5027,0;.8675,.4975,0;-.8675,.4975,0;-.8675,1.5027,0;1.8525,.6702,0;-1.7328,-.0038,0;-4.3885,-1.6905,0;;-4.9791,-.8835,0;-5.93,-2.1945,0;-1.735,2.0001,0;-7.6708,-2.0148,0;-6.2896,-3.9072,0;4.4645,.2489,0;-3.4648,-.0063,0;3.4795,.0762,0;0,2.0104,0;2.1954,1.6096,0;-4.9764,-2.5011,0;-5.9312,-1.1901,0;-1.7313,-1.0038,0;2.4945,-.0965,0;-2.5995,.495,0;4.0195,-4.7996,0;4.5634,3.622,0;2.5432,-5.0618,0;4.5367,-3.3923,0;4.5622,2.1226,0;3.2687,4.3784,0;1.5763,-3.909,0;3.5716,-2.2381,0;3.2576,1.3732,0;1.963,3.6309,0;1.0376,.0273,0;-4.0164,-2.0244,0;-4.0178,-1.3549,0;-.321,-.3833,0;-5.1822,-.4266,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-7.6194,-1.5174,0;-7.7221,-2.5122,0;-8.1681,-1.9634,0;-6.779,-3.8044,0;-5.8003,-4.0099,0;-6.3924,-4.3965,0;4.5508,-.2436,0;4.957,.3353,0;4.3781,.7414,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.5658,-.4163,0;3.3931,.5687,0;
Duplicates	CHEMBL104198_t1;CHEMBL431232_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104198_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104198_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104198_t1.sdf