CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35049_s0_t1 (11452)

Formula C₂₈H₂₆ClN₃O₃

MW 487.98

InChIKey OIGQIXOAYPZVOU-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 5.1165

PSA 80.65

MR 141.505

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.95743

PM7_Total_Energy_ev -5501.07015

PM7_Electronic_Energy_ev -52983.65245

PM7_Dipole_Debye 4.18704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 451.56

PM7_COSMO_Volue_cubic_ang 584.04

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -4.7005

PM7_Electronigativity_ev 4.7005

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 2.7047007283633246

OPENEYE_Name 2-(2-pyridyl)ethyl (3~{R},4~{R})-4-(2-chlorophenyl)-2,6-dimethyl-5-(phenylcarbamoyl)-3,4-dihydropyridine-3-carboxylate

SMILES c1ccc(cc1)NC(=O)C2=C(N=C(C(C2c3ccccc3Cl)C(=O)OCCc4ccccn4)C)C

Canonical_SMILES O=C([C@H]1C(=NC(=C([C@@H]1c1ccccc1Cl)C(=O)Nc1ccccc1)C)C)OCCc1ccccn1

InChI 1/C28H26ClN3O3/c1-18-24(27(33)32-21-11-4-3-5-12-21)26(22-13-6-7-14-23(22)29)25(19(2)31-18)28(34)35-17-15-20-10-8-9-16-30-20/h3-14,16,25-26H,15,17H2,1-2H3,(H,32,33)/f/h32H

InChI_3D 1S/C28H26ClN3O3/c1-18-24(27(33)32-21-11-4-3-5-12-21)26(22-13-6-7-14-23(22)29)25(19(2)31-18)28(34)35-17-15-20-10-8-9-16-30-20/h3-14,16,25-26H,15,17H2,1-2H3,(H,32,33)/t25-,26-/m0/s1

AuxInfo 1/1/N:25,26,1,3,4,2,5,6,7,12,9,10,8,11,27,13,28,20,21,17,15,14,16,18,19,24,22,23,35,29,30,31,32,33,34/E:(4,5)(11,12)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;d6;s2;s3;d4;s5;s6;s7;d8;d9s10;d11s14;d12;;;d18;s19;s18;s19;s14s18s19;s20;s21;s17;s27;d13s17;s20d21;s15s22;d22;d23;s23s28;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s31;/rC:11.7779,4.3787,0;5.956,.2882,0;11.1415,5.1501,0;11.4336,3.4398,0;6.8176,-.2194,0;;-.8675,.4975,0;5.959,1.2882,0;10.1506,4.9808,0;10.4427,3.2706,0;7.6911,.278,0;.8675,.4975,0;-.8675,1.5027,0;6.8325,1.7857,0;9.7962,4.0403,0;7.703,1.2831,0;.8675,1.5027,0;7.1861,4.473,0;5.8527,3.363,0;6.543,5.2456,0;5.2095,4.1356,0;8.1718,4.6414,0;4.3345,2.4925,0;6.8377,3.5357,0;6.8915,6.1829,0;4.2246,3.9629,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;5.5515,5.0808,0;8.8105,3.8719,0;8.5189,5.5792,0;4.3316,1.4925,0;3.47,2.995,0;8.5719,1.778,0;12.2708,4.4629,0;5.5215,.0407,0;11.3157,5.6187,0;11.7535,3.0556,0;6.814,-.7194,0;0,-.5,0;-1.3001,.2469,0;5.5271,1.5401,0;9.8324,5.3665,0;10.2706,2.8012,0;8.1219,.0242,0;1.3001,.2469,0;-1.3012,1.7514,0;6.0227,2.8928,0;7.3296,3.4464,0;7.3601,6.0087,0;6.4228,6.3571,0;7.0657,6.6516,0;4.3109,3.4704,0;4.1382,4.4553,0;3.7321,3.8765,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;8.637,3.403,0;

Duplicates ChEBI35049_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35049_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35049_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35049_s0_t1.sdf

Formula	C₂₈H₂₆ClN₃O₃
MW	487.98
InChIKey	OIGQIXOAYPZVOU-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	5.1165
PSA	80.65
MR	141.505
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.95743
PM7_Total_Energy_ev	-5501.07015
PM7_Electronic_Energy_ev	-52983.65245
PM7_Dipole_Debye	4.18704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	451.56
PM7_COSMO_Volue_cubic_ang	584.04
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-4.7005
PM7_Electronigativity_ev	4.7005
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	2.7047007283633246
OPENEYE_Name	2-(2-pyridyl)ethyl (3~{R},4~{R})-4-(2-chlorophenyl)-2,6-dimethyl-5-(phenylcarbamoyl)-3,4-dihydropyridine-3-carboxylate
SMILES	c1ccc(cc1)NC(=O)C2=C(N=C(C(C2c3ccccc3Cl)C(=O)OCCc4ccccn4)C)C
Canonical_SMILES	O=C([C@H]1C(=NC(=C([C@@H]1c1ccccc1Cl)C(=O)Nc1ccccc1)C)C)OCCc1ccccn1
InChI	1/C28H26ClN3O3/c1-18-24(27(33)32-21-11-4-3-5-12-21)26(22-13-6-7-14-23(22)29)25(19(2)31-18)28(34)35-17-15-20-10-8-9-16-30-20/h3-14,16,25-26H,15,17H2,1-2H3,(H,32,33)/f/h32H
InChI_3D	1S/C28H26ClN3O3/c1-18-24(27(33)32-21-11-4-3-5-12-21)26(22-13-6-7-14-23(22)29)25(19(2)31-18)28(34)35-17-15-20-10-8-9-16-30-20/h3-14,16,25-26H,15,17H2,1-2H3,(H,32,33)/t25-,26-/m0/s1
AuxInfo	1/1/N:25,26,1,3,4,2,5,6,7,12,9,10,8,11,27,13,28,20,21,17,15,14,16,18,19,24,22,23,35,29,30,31,32,33,34/E:(4,5)(11,12)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;d6;s2;s3;d4;s5;s6;s7;d8;d9s10;d11s14;d12;;;d18;s19;s18;s19;s14s18s19;s20;s21;s17;s27;d13s17;s20d21;s15s22;d22;d23;s23s28;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s31;/rC:11.7779,4.3787,0;5.956,.2882,0;11.1415,5.1501,0;11.4336,3.4398,0;6.8176,-.2194,0;;-.8675,.4975,0;5.959,1.2882,0;10.1506,4.9808,0;10.4427,3.2706,0;7.6911,.278,0;.8675,.4975,0;-.8675,1.5027,0;6.8325,1.7857,0;9.7962,4.0403,0;7.703,1.2831,0;.8675,1.5027,0;7.1861,4.473,0;5.8527,3.363,0;6.543,5.2456,0;5.2095,4.1356,0;8.1718,4.6414,0;4.3345,2.4925,0;6.8377,3.5357,0;6.8915,6.1829,0;4.2246,3.9629,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;5.5515,5.0808,0;8.8105,3.8719,0;8.5189,5.5792,0;4.3316,1.4925,0;3.47,2.995,0;8.5719,1.778,0;12.2708,4.4629,0;5.5215,.0407,0;11.3157,5.6187,0;11.7535,3.0556,0;6.814,-.7194,0;0,-.5,0;-1.3001,.2469,0;5.5271,1.5401,0;9.8324,5.3665,0;10.2706,2.8012,0;8.1219,.0242,0;1.3001,.2469,0;-1.3012,1.7514,0;6.0227,2.8928,0;7.3296,3.4464,0;7.3601,6.0087,0;6.4228,6.3571,0;7.0657,6.6516,0;4.3109,3.4704,0;4.1382,4.4553,0;3.7321,3.8765,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;8.637,3.403,0;
Duplicates	ChEBI35049_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35049_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35049_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35049_s0_t1.sdf