CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35049_s0_t0 (11451)

Formula C₂₈H₂₆ClN₃O₃

MW 487.98

InChIKey YGKDFWHVQNDMLG-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 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 5.7962

PSA 80.32

MR 140.736

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.79033

PM7_Total_Energy_ev -5501.31548

PM7_Electronic_Energy_ev -52378.46343

PM7_Dipole_Debye 8.5932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.523

PM7_LUMO_Energy_ev -0.331

PM7_COSMO_Area_square_ang 458.04

PM7_COSMO_Volue_cubic_ang 585.04

PM7_Electron_Affinity_ev 0.331

PM7_Ionization_Energy_ev 8.523

PM7_Energy_Gap_ev 8.192

PM7_Global_Hardness_ev 4.096

PM7_Global_Softness_ev 0.244140625

PM7_Chemical_Potential_ev -4.427

PM7_Electronigativity_ev 4.427

PM7_Back_Donation_Energy_ev -1.024

PM7_Electrophilicity_ev 2.3923741455078127

OPENEYE_Name 2-(2-pyridyl)ethyl (4~{S})-4-(2-chlorophenyl)-2,6-dimethyl-5-(phenylcarbamoyl)-1,4-dihydropyridine-3-carboxylate

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

Canonical_SMILES O=C(C1=C(C)NC(=C([C@@H]1c1ccccc1Cl)C(=O)Nc1ccccc1)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/h3-14,16,26,31H,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/h3-14,16,26,31H,15,17H2,1-2H3,(H,32,33)/t26-/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;d19;s18;s19;s14s18s19;s20;s21;s17;s27;d13s17;s20s21;s15s22;d22;d23;s23s28;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s31;/rC:4.3444,10.5042,0;1.2921,4.0768,0;5.2119,10.0066,0;3.4769,10.0067,0;.6467,4.8407,0;;-.8675,.4975,0;2.2773,4.2481,0;5.2118,9.0014,0;3.4768,9.0015,0;.99,5.7855,0;.8675,.4975,0;-.8675,1.5027,0;2.6207,5.1929,0;4.3443,8.4938,0;1.9788,5.9663,0;.8675,1.5027,0;5.2102,5.9937,0;4.3404,4.4925,0;6.08,5.4898,0;5.2102,3.9886,0;5.2102,6.9937,0;3.4729,3.995,0;4.3448,5.4925,0;6.9453,5.9911,0;5.2058,2.9886,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;6.0844,4.4847,0;4.3442,7.4938,0;6.0763,7.4937,0;2.6084,4.4976,0;3.47,2.995,0;2.3203,6.9062,0;4.3444,11.0042,0;1.1213,3.6069,0;5.6445,10.2572,0;3.0442,10.2574,0;.1545,4.753,0;0,-.5,0;-1.3001,.2469,0;2.5984,3.8648,0;5.6455,8.7527,0;3.043,8.7528,0;.6673,6.1674,0;1.3001,.2469,0;-1.3012,1.7514,0;4.1741,5.9624,0;6.6946,6.4237,0;7.1959,5.5584,0;7.3779,6.2417,0;5.7058,2.9863,0;4.7058,2.9908,0;5.2035,2.4886,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;6.517,4.234,0;3.9112,7.2438,0;

Duplicates ChEBI35049_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35049_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35049_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35049_s0_t0.sdf

Formula	C₂₈H₂₆ClN₃O₃
MW	487.98
InChIKey	YGKDFWHVQNDMLG-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	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	5.7962
PSA	80.32
MR	140.736
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.79033
PM7_Total_Energy_ev	-5501.31548
PM7_Electronic_Energy_ev	-52378.46343
PM7_Dipole_Debye	8.5932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.523
PM7_LUMO_Energy_ev	-0.331
PM7_COSMO_Area_square_ang	458.04
PM7_COSMO_Volue_cubic_ang	585.04
PM7_Electron_Affinity_ev	0.331
PM7_Ionization_Energy_ev	8.523
PM7_Energy_Gap_ev	8.192
PM7_Global_Hardness_ev	4.096
PM7_Global_Softness_ev	0.244140625
PM7_Chemical_Potential_ev	-4.427
PM7_Electronigativity_ev	4.427
PM7_Back_Donation_Energy_ev	-1.024
PM7_Electrophilicity_ev	2.3923741455078127
OPENEYE_Name	2-(2-pyridyl)ethyl (4~{S})-4-(2-chlorophenyl)-2,6-dimethyl-5-(phenylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
SMILES	c1ccc(cc1)NC(=O)C2=C(NC(=C(C2c3ccccc3Cl)C(=O)OCCc4ccccn4)C)C
Canonical_SMILES	O=C(C1=C(C)NC(=C([C@@H]1c1ccccc1Cl)C(=O)Nc1ccccc1)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/h3-14,16,26,31H,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/h3-14,16,26,31H,15,17H2,1-2H3,(H,32,33)/t26-/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;d19;s18;s19;s14s18s19;s20;s21;s17;s27;d13s17;s20s21;s15s22;d22;d23;s23s28;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s31;/rC:4.3444,10.5042,0;1.2921,4.0768,0;5.2119,10.0066,0;3.4769,10.0067,0;.6467,4.8407,0;;-.8675,.4975,0;2.2773,4.2481,0;5.2118,9.0014,0;3.4768,9.0015,0;.99,5.7855,0;.8675,.4975,0;-.8675,1.5027,0;2.6207,5.1929,0;4.3443,8.4938,0;1.9788,5.9663,0;.8675,1.5027,0;5.2102,5.9937,0;4.3404,4.4925,0;6.08,5.4898,0;5.2102,3.9886,0;5.2102,6.9937,0;3.4729,3.995,0;4.3448,5.4925,0;6.9453,5.9911,0;5.2058,2.9886,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;6.0844,4.4847,0;4.3442,7.4938,0;6.0763,7.4937,0;2.6084,4.4976,0;3.47,2.995,0;2.3203,6.9062,0;4.3444,11.0042,0;1.1213,3.6069,0;5.6445,10.2572,0;3.0442,10.2574,0;.1545,4.753,0;0,-.5,0;-1.3001,.2469,0;2.5984,3.8648,0;5.6455,8.7527,0;3.043,8.7528,0;.6673,6.1674,0;1.3001,.2469,0;-1.3012,1.7514,0;4.1741,5.9624,0;6.6946,6.4237,0;7.1959,5.5584,0;7.3779,6.2417,0;5.7058,2.9863,0;4.7058,2.9908,0;5.2035,2.4886,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;6.517,4.234,0;3.9112,7.2438,0;
Duplicates	ChEBI35049_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35049_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35049_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35049_s0_t0.sdf