CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107213_s0_t1 (7677)

Formula C₃₀H₃₂N₂O₅

MW 500.59

InChIKey RNDADAXWQOBMKZ-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 2

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.86

logP 5.1369

PSA 90.99

MR 145.842

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.85212

PM7_Total_Energy_ev -5964.03584

PM7_Electronic_Energy_ev -61488.25139

PM7_Dipole_Debye 3.70126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.549

PM7_LUMO_Energy_ev -0.785

PM7_COSMO_Area_square_ang 474.14

PM7_COSMO_Volue_cubic_ang 633.71

PM7_Electron_Affinity_ev 0.785

PM7_Ionization_Energy_ev 9.549

PM7_Energy_Gap_ev 8.764

PM7_Global_Hardness_ev 4.382

PM7_Global_Softness_ev 0.22820629849383842

PM7_Chemical_Potential_ev -5.167

PM7_Electronigativity_ev 5.167

PM7_Back_Donation_Energy_ev -1.0955

PM7_Electrophilicity_ev 3.046313213144683

OPENEYE_Name diethyl (3~{R},4~{S})-2,6-dimethyl-4-[3-phenyl-5-(2-phenylethyl)isoxazol-4-yl]-3,4-dihydropyridine-3,5-dicarboxylate

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

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

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/h7-16,24,27H,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/h7-16,24,27H,5-6,17-18H2,1-4H3/t24-,27+/m0/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;s18;s12s16s18;s17;s19;;;s13;s15s27;s25;s26;d14;s17d19;d20;s15s31;d21;s20s29;s21s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:-1.9105,-3.4388,0;5.1701,3.6132,0;-1.7734,-2.4482,0;-1.1248,-4.0575,0;5.6428,2.732,0;4.1707,3.6503,0;-.841,-2.0725,0;-.1925,-3.6817,0;5.1108,1.8791,0;3.6387,2.7974,0;-.0459,-2.6873,0;1.1236,-1.3417,0;4.106,1.9075,0;.8816,-2.3135,0;2.1212,-1.2742,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;2.5912,.7997,0;;-2.3856,2.3732,0;1.735,2.0001,0;-4.3301,-.5075,0;4.3909,-.7792,0;3.1798,.4227,0;2.6505,-.4257,0;-3.4648,-.0063,0;4.2182,.2057,0;1.7299,-2.846,0;0,2.0104,0;-1.7313,-1.0038,0;2.4995,-2.2003,0;2.9341,1.7391,0;-2.5995,.495,0;3.2333,.0331,0;-2.3743,-3.6257,0;5.4347,4.0374,0;-2.1676,-2.1406,0;-1.1956,-4.5524,0;6.1425,2.7156,0;3.9363,4.0919,0;-.7725,-1.5772,0;.2003,-3.991,0;5.3471,1.4385,0;3.1391,2.8159,0;1.0376,.0273,0;-.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;3.8984,-.8656,0;4.8834,-.6929,0;4.4773,-1.2717,0;3.604,.1581,0;2.7556,.6873,0;2.2263,-.1611,0;3.0747,-.6904,0;-3.2142,-.4389,0;-3.7155,.4264,0;4.1319,.6982,0;4.7107,.2921,0;

Duplicates CHEMBL107213_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107213_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107213_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107213_s0_t1.sdf

Formula	C₃₀H₃₂N₂O₅
MW	500.59
InChIKey	RNDADAXWQOBMKZ-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	2
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.86
logP	5.1369
PSA	90.99
MR	145.842
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.85212
PM7_Total_Energy_ev	-5964.03584
PM7_Electronic_Energy_ev	-61488.25139
PM7_Dipole_Debye	3.70126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.549
PM7_LUMO_Energy_ev	-0.785
PM7_COSMO_Area_square_ang	474.14
PM7_COSMO_Volue_cubic_ang	633.71
PM7_Electron_Affinity_ev	0.785
PM7_Ionization_Energy_ev	9.549
PM7_Energy_Gap_ev	8.764
PM7_Global_Hardness_ev	4.382
PM7_Global_Softness_ev	0.22820629849383842
PM7_Chemical_Potential_ev	-5.167
PM7_Electronigativity_ev	5.167
PM7_Back_Donation_Energy_ev	-1.0955
PM7_Electrophilicity_ev	3.046313213144683
OPENEYE_Name	diethyl (3~{R},4~{S})-2,6-dimethyl-4-[3-phenyl-5-(2-phenylethyl)isoxazol-4-yl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1ccc(cc1)c2c(c(on2)CCc3ccccc3)C4C(=C(N=C(C4C(=O)OCC)C)C)C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@H]1C(=NC(=C([C@@H]1c1c(CCc2ccccc2)onc1c1ccccc1)C(=O)OCC)C)C
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/h7-16,24,27H,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/h7-16,24,27H,5-6,17-18H2,1-4H3/t24-,27+/m0/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;s18;s12s16s18;s17;s19;;;s13;s15s27;s25;s26;d14;s17d19;d20;s15s31;d21;s20s29;s21s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:-1.9105,-3.4388,0;5.1701,3.6132,0;-1.7734,-2.4482,0;-1.1248,-4.0575,0;5.6428,2.732,0;4.1707,3.6503,0;-.841,-2.0725,0;-.1925,-3.6817,0;5.1108,1.8791,0;3.6387,2.7974,0;-.0459,-2.6873,0;1.1236,-1.3417,0;4.106,1.9075,0;.8816,-2.3135,0;2.1212,-1.2742,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;2.5912,.7997,0;;-2.3856,2.3732,0;1.735,2.0001,0;-4.3301,-.5075,0;4.3909,-.7792,0;3.1798,.4227,0;2.6505,-.4257,0;-3.4648,-.0063,0;4.2182,.2057,0;1.7299,-2.846,0;0,2.0104,0;-1.7313,-1.0038,0;2.4995,-2.2003,0;2.9341,1.7391,0;-2.5995,.495,0;3.2333,.0331,0;-2.3743,-3.6257,0;5.4347,4.0374,0;-2.1676,-2.1406,0;-1.1956,-4.5524,0;6.1425,2.7156,0;3.9363,4.0919,0;-.7725,-1.5772,0;.2003,-3.991,0;5.3471,1.4385,0;3.1391,2.8159,0;1.0376,.0273,0;-.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;3.8984,-.8656,0;4.8834,-.6929,0;4.4773,-1.2717,0;3.604,.1581,0;2.7556,.6873,0;2.2263,-.1611,0;3.0747,-.6904,0;-3.2142,-.4389,0;-3.7155,.4264,0;4.1319,.6982,0;4.7107,.2921,0;
Duplicates	CHEMBL107213_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107213_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107213_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107213_s0_t1.sdf