CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104978_s0_t1 (5168)

Formula C₃₁H₃₆ClN₅O₄

MW 578.11

InChIKey PILSBFZNTZICIP-KACUSKGMNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.7

logP 4.5403

PSA 110.6

MR 165.292

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 302.23844

PM7_Total_Energy_ev -6654.8558

PM7_Electronic_Energy_ev -76930.42101

PM7_Dipole_Debye 23.71762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.69

PM7_LUMO_Energy_ev -8.973

PM7_COSMO_Area_square_ang 480.12

PM7_COSMO_Volue_cubic_ang 695.12

PM7_Electron_Affinity_ev 8.973

PM7_Ionization_Energy_ev 13.69

PM7_Energy_Gap_ev 4.717

PM7_Global_Hardness_ev 2.3585

PM7_Global_Softness_ev 0.42399830400678395

PM7_Chemical_Potential_ev -11.3315

PM7_Electronigativity_ev 11.3315

PM7_Back_Donation_Energy_ev -0.589625

PM7_Electrophilicity_ev 27.221304271782913

OPENEYE_Name ethyl (2~{E},3~{S},4~{R},5~{R})-4-(2-chlorophenyl)-2-[2-(2,5-dimethyl-4-methylene-imidazole-1,3-diium-1-yl)ethoxymethylene]-6-methyl-5-[(6-methyl-2-pyridyl)carbamoyl]-4,5-dihydro-3~{H}-pyridine-3-carboxylate

SMILES c1ccc(c(c1)C2C(C(=NC(=COCC[N+]3=C(C(=C)[NH+]=C3C)C)C2C(=O)OCC)C)C(=O)Nc4cccc(n4)C)Cl

Canonical_SMILES CCOC(=O)[C@@H]1/C(=COCCn2c(C)[nH]c(=C)c2C)/N=C([C@@H]([C@H]1c1ccccc1Cl)C(=O)Nc1cccc(n1)C)C

InChI 1/C31H34ClN5O4/c1-7-41-31(39)29-25(17-40-16-15-37-21(5)19(3)34-22(37)6)35-20(4)27(28(29)23-12-8-9-13-24(23)32)30(38)36-26-14-10-11-18(2)33-26/h8-14,17,27-29H,3,7,15-16H2,1-2,4-6H3/p+2/fC31H36ClN5O4/h34,36H/q+2

InChI_3D 1S/C31H36ClN5O4/c1-7-41-31(39)29-25(17-40-16-15-37-21(5)19(3)34-22(37)6)35-20(4)27(28(29)23-12-8-9-13-24(23)32)30(38)36-26-14-10-11-18(2)33-26/h8-14,17,27-29,34H,3,7,15-16H2,1-2,4-6H3,(H,33,36,38)/b25-17+/t27-,28+,29+/m0/s1

AuxInfo 1/5/N:27,22,24,23,25,26,30,1,2,3,6,4,5,7,29,31,28,10,16,13,17,18,8,9,15,11,12,21,14,19,20,41,32,34,33,36,35,37,38,40,39/F:m/CRV:37+1,38-1/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d7;;s12;;s14;;s16;;s12;s14;s8s12s14;s10;s13;d16;s17;s18;;w15;;s27;s29;d10s11;d13s15;s16d18;d17s18s29;s11s19;d19;d20;s20s30;s28s31;s9;s1;s2;s3;s4;s5;s6;s7;s12;s14;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;s29;s30;s30;s31;s31;s36;s34;/rC:1.0994,5.5171,0;.2304,5.0222,0;;1.9654,5.017,0;.2274,4.017,0;-.8675,.4975,0;.8675,.4975,0;1.9624,4.0118,0;1.0933,3.5067,0;-.8675,1.5027,0;.8675,1.5027,0;4.1177,2.3681,0;5.1078,2.5417,0;3.8181,4.0771,0;4.8082,4.2506,0;8.1511,9.4663,0;8.1139,8.467,0;6.5918,9.0203,0;3.2502,1.8707,0;3.8182,5.0771,0;3.4779,3.1367,0;-1.735,2.0001,0;5.7475,1.7731,0;8.9806,10.0247,0;8.9024,7.8519,0;5.5924,9.0561,0;4.6843,7.577,0;5.1484,5.191,0;6.8133,7.2472,0;4.6843,6.577,0;6.4731,6.3069,0;0,2.0104,0;5.4581,3.4838,0;7.2099,9.8084,0;7.1535,8.1876,0;2.3856,2.3732,0;3.2472,.8707,0;2.9522,5.5771,0;4.6842,5.577,0;6.1329,5.3665,0;1.0903,2.5067,0;1.1009,6.0171,0;-.2015,5.2741,0;0,-.5,0;2.3988,5.2663,0;-.2071,3.7696,0;-1.3001,.2469,0;1.3001,.2469,0;4.2877,1.8979,0;3.3256,4.1634,0;3.1557,2.7543,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;5.3632,1.4532,0;6.1318,2.0929,0;6.0674,1.3888,0;8.9462,10.5235,0;9.4298,9.8051,0;9.21,8.2462,0;8.5949,7.4577,0;9.2967,7.5444,0;5.5745,8.5564,0;5.6103,9.5558,0;5.0927,9.074,0;5.1843,7.577,0;4.1843,7.577,0;4.6843,8.077,0;4.8263,5.5734,0;6.3431,7.4173,0;7.2835,7.0771,0;4.1843,6.577,0;5.1843,6.577,0;6.0029,6.477,0;6.9433,6.1368,0;2.3871,2.8732,0;7.0725,10.2891,0;

Duplicates CHEMBL104978_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104978_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104978_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104978_s0_t1.sdf

Formula	C₃₁H₃₆ClN₅O₄
MW	578.11
InChIKey	PILSBFZNTZICIP-KACUSKGMNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.7
logP	4.5403
PSA	110.6
MR	165.292
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	302.23844
PM7_Total_Energy_ev	-6654.8558
PM7_Electronic_Energy_ev	-76930.42101
PM7_Dipole_Debye	23.71762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.69
PM7_LUMO_Energy_ev	-8.973
PM7_COSMO_Area_square_ang	480.12
PM7_COSMO_Volue_cubic_ang	695.12
PM7_Electron_Affinity_ev	8.973
PM7_Ionization_Energy_ev	13.69
PM7_Energy_Gap_ev	4.717
PM7_Global_Hardness_ev	2.3585
PM7_Global_Softness_ev	0.42399830400678395
PM7_Chemical_Potential_ev	-11.3315
PM7_Electronigativity_ev	11.3315
PM7_Back_Donation_Energy_ev	-0.589625
PM7_Electrophilicity_ev	27.221304271782913
OPENEYE_Name	ethyl (2~{E},3~{S},4~{R},5~{R})-4-(2-chlorophenyl)-2-[2-(2,5-dimethyl-4-methylene-imidazole-1,3-diium-1-yl)ethoxymethylene]-6-methyl-5-[(6-methyl-2-pyridyl)carbamoyl]-4,5-dihydro-3~{H}-pyridine-3-carboxylate
SMILES	c1ccc(c(c1)C2C(C(=NC(=COCC[N+]3=C(C(=C)[NH+]=C3C)C)C2C(=O)OCC)C)C(=O)Nc4cccc(n4)C)Cl
Canonical_SMILES	CCOC(=O)[C@@H]1/C(=COCCn2c(C)[nH]c(=C)c2C)/N=C([C@@H]([C@H]1c1ccccc1Cl)C(=O)Nc1cccc(n1)C)C
InChI	1/C31H34ClN5O4/c1-7-41-31(39)29-25(17-40-16-15-37-21(5)19(3)34-22(37)6)35-20(4)27(28(29)23-12-8-9-13-24(23)32)30(38)36-26-14-10-11-18(2)33-26/h8-14,17,27-29H,3,7,15-16H2,1-2,4-6H3/p+2/fC31H36ClN5O4/h34,36H/q+2
InChI_3D	1S/C31H36ClN5O4/c1-7-41-31(39)29-25(17-40-16-15-37-21(5)19(3)34-22(37)6)35-20(4)27(28(29)23-12-8-9-13-24(23)32)30(38)36-26-14-10-11-18(2)33-26/h8-14,17,27-29,34H,3,7,15-16H2,1-2,4-6H3,(H,33,36,38)/b25-17+/t27-,28+,29+/m0/s1
AuxInfo	1/5/N:27,22,24,23,25,26,30,1,2,3,6,4,5,7,29,31,28,10,16,13,17,18,8,9,15,11,12,21,14,19,20,41,32,34,33,36,35,37,38,40,39/F:m/CRV:37+1,38-1/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d7;;s12;;s14;;s16;;s12;s14;s8s12s14;s10;s13;d16;s17;s18;;w15;;s27;s29;d10s11;d13s15;s16d18;d17s18s29;s11s19;d19;d20;s20s30;s28s31;s9;s1;s2;s3;s4;s5;s6;s7;s12;s14;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;s29;s30;s30;s31;s31;s36;s34;/rC:1.0994,5.5171,0;.2304,5.0222,0;;1.9654,5.017,0;.2274,4.017,0;-.8675,.4975,0;.8675,.4975,0;1.9624,4.0118,0;1.0933,3.5067,0;-.8675,1.5027,0;.8675,1.5027,0;4.1177,2.3681,0;5.1078,2.5417,0;3.8181,4.0771,0;4.8082,4.2506,0;8.1511,9.4663,0;8.1139,8.467,0;6.5918,9.0203,0;3.2502,1.8707,0;3.8182,5.0771,0;3.4779,3.1367,0;-1.735,2.0001,0;5.7475,1.7731,0;8.9806,10.0247,0;8.9024,7.8519,0;5.5924,9.0561,0;4.6843,7.577,0;5.1484,5.191,0;6.8133,7.2472,0;4.6843,6.577,0;6.4731,6.3069,0;0,2.0104,0;5.4581,3.4838,0;7.2099,9.8084,0;7.1535,8.1876,0;2.3856,2.3732,0;3.2472,.8707,0;2.9522,5.5771,0;4.6842,5.577,0;6.1329,5.3665,0;1.0903,2.5067,0;1.1009,6.0171,0;-.2015,5.2741,0;0,-.5,0;2.3988,5.2663,0;-.2071,3.7696,0;-1.3001,.2469,0;1.3001,.2469,0;4.2877,1.8979,0;3.3256,4.1634,0;3.1557,2.7543,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;5.3632,1.4532,0;6.1318,2.0929,0;6.0674,1.3888,0;8.9462,10.5235,0;9.4298,9.8051,0;9.21,8.2462,0;8.5949,7.4577,0;9.2967,7.5444,0;5.5745,8.5564,0;5.6103,9.5558,0;5.0927,9.074,0;5.1843,7.577,0;4.1843,7.577,0;4.6843,8.077,0;4.8263,5.5734,0;6.3431,7.4173,0;7.2835,7.0771,0;4.1843,6.577,0;5.1843,6.577,0;6.0029,6.477,0;6.9433,6.1368,0;2.3871,2.8732,0;7.0725,10.2891,0;
Duplicates	CHEMBL104978_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104978_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104978_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104978_s0_t1.sdf