CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190485 (2532717)

Formula C₄₃H₅₅ClN₆O₅

MW 771.4

InChIKey FIHKCLKFORILIQ-VGCFONLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 55

Number_Rings 5

Number_Bonds 114

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.28

logP 7.4583

PSA 139.95

MR 220.272

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.07904

PM7_Total_Energy_ev -8887.35151

PM7_Electronic_Energy_ev -110570.12836

PM7_Dipole_Debye 10.36695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.203

PM7_LUMO_Energy_ev -0.41

PM7_COSMO_Area_square_ang 722.71

PM7_COSMO_Volue_cubic_ang 978.58

PM7_Electron_Affinity_ev 0.41

PM7_Ionization_Energy_ev 9.203

PM7_Energy_Gap_ev 8.793

PM7_Global_Hardness_ev 4.3965

PM7_Global_Softness_ev 0.22745365631752532

PM7_Chemical_Potential_ev -4.8065

PM7_Electronigativity_ev 4.8065

PM7_Back_Donation_Energy_ev -1.099125

PM7_Electrophilicity_ev 2.627367479813488

OPENEYE_Name ~{N}4-(2-chlorophenyl)-~{N}1-[(1~{S})-3-(2,2-dimethylpropylamino)-3-oxo-1-[[(1~{S})-3-phenyl-1-[[(1~{R})-tetralin-1-yl]carbamoyl]propyl]carbamoyl]propyl]-~{N}4-methyl-piperidine-1,4-dicarboxamide

SMILES c1ccc(cc1)CCC(C(=O)NC2c3ccccc3CCC2)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)N4CCC(CC4)C(=O)N(c5ccccc5Cl)C

Canonical_SMILES O=C(C[C@@H](C(=O)N[C@H](C(=O)N[C@@H]1CCCc2c1cccc2)CCc1ccccc1)NC(=O)N1CC[C@H](CC1)C(=O)N(c1ccccc1Cl)C)NCC(C)(C)C

InChI 1/C43H55ClN6O5/c1-43(2,3)28-45-38(51)27-36(48-42(55)50-25-23-31(24-26-50)41(54)49(4)37-20-11-10-18-33(37)44)40(53)47-35(22-21-29-13-6-5-7-14-29)39(52)46-34-19-12-16-30-15-8-9-17-32(30)34/h5-11,13-15,17-18,20,31,34-36H,12,16,19,21-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,55)/f/h45-48H

InChI_3D 1S/C43H55ClN6O5/c1-43(2,3)28-45-38(51)27-36(48-42(55)50-25-23-31(24-26-50)41(54)49(4)37-20-11-10-18-33(37)44)40(53)47-35(22-21-29-13-6-5-7-14-29)39(52)46-34-19-12-16-30-15-8-9-17-32(30)34/h5-11,13-15,17-18,20,31,34-36H,12,16,19,21-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,55)/t34-,35+,36+/m1/s1

AuxInfo 1/1/N:33,34,35,36,1,4,5,2,3,7,6,25,10,11,8,24,9,13,26,12,37,39,27,28,29,30,38,40,16,14,32,15,18,31,41,42,17,20,21,22,19,23,43,55,46,45,47,48,49,44,51,52,53,50,54/E:(1,2,3)(6,7)(13,14)(23,24)(25,26)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;d6;s2;s3;s4;d5;s6;s7;d8;d9s14;d10s11;d12;d13s17;;;;;;s14;s24;s25;;;s27;s28;s15s26;s19s27s28;;;;;s16;s20;s37;;s21s39;s22s38;s33s34s35s40;s23s29s30;s21s31;s20s40;s22s41;s23s42;s17s19s36;d19;d20;d21;d22;d23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s45;s46;s47;s48;/rC:5.0104,7.0104,0;-3.8288,9.7356,0;-3.1794,8.9677,0;4.5129,6.1429,0;4.5129,7.8779,0;1.7172,-4.7576,0;2.7032,-4.5907,0;-3.4875,10.6762,0;-2.1888,9.1404,0;3.5077,6.1429,0;3.5077,7.8779,0;1.0752,-3.9909,0;3.0507,-3.6475,0;-2.5024,10.8573,0;-1.854,10.0885,0;3,7.0104,0;1.4227,-3.0477,0;2.4122,-2.8712,0;1.1236,-1.3417,0;-2.866,4.5104,0;0,8.0104,0;-.866,5.5104,0;0,3.0104,0;-2.1627,11.7979,0;-1.1741,11.9777,0;-.5257,11.2089,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,10.2604,0;;-6.366,5.3764,0;-5.366,4.3764,0;-5.366,6.3764,0;-.2043,-2.4537,0;2,7.0104,0;-1.866,4.5104,0;1,7.0104,0;-4.366,5.3764,0;0,7.0104,0;-.866,4.5104,0;-5.366,5.3764,0;0,2.0104,0;-.866,8.5104,0;-3.366,5.3764,0;0,6.0104,0;-.866,3.5104,0;.7807,-2.281,0;2.1086,-1.169,0;-3.366,3.6444,0;.866,8.5104,0;-1.7321,6.0104,0;.866,3.5104,0;2.7579,-1.9328,0;5.5104,7.0104,0;-4.321,9.6476,0;-3.35,8.4977,0;4.7635,5.7103,0;4.7635,8.3105,0;1.5444,-5.2268,0;3.0226,-4.9754,0;-3.8105,11.0579,0;-1.866,8.7586,0;3.259,5.7092,0;3.259,8.3116,0;.5826,-4.0765,0;3.5437,-3.564,0;-2.1649,12.2979,0;-2.6554,11.883,0;-.742,12.2292,0;-1.3472,12.4467,0;-.0917,10.9606,0;-.2055,11.5929,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3734,10.1747,0;-.321,-.3833,0;-6.366,5.8764,0;-6.366,4.8764,0;-6.866,5.3764,0;-5.866,4.3764,0;-4.866,4.3764,0;-5.366,3.8764,0;-4.866,6.3764,0;-5.866,6.3764,0;-5.366,6.8764,0;-.2907,-1.9612,0;-.118,-2.9462,0;-.6968,-2.5401,0;2,6.5104,0;2,7.5104,0;-1.866,5.0104,0;-1.866,4.0104,0;1,6.5104,0;1,7.5104,0;-4.366,4.8764,0;-4.366,5.8764,0;-.5,7.0104,0;-.366,4.5104,0;-1.299,8.2604,0;-3.116,5.8094,0;.433,5.7604,0;-1.299,3.2604,0;

Duplicates CHEMBL5190485

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190485.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190485.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190485.sdf

Formula	C₄₃H₅₅ClN₆O₅
MW	771.4
InChIKey	FIHKCLKFORILIQ-VGCFONLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	55
Number_Rings	5
Number_Bonds	114
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.28
logP	7.4583
PSA	139.95
MR	220.272
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.07904
PM7_Total_Energy_ev	-8887.35151
PM7_Electronic_Energy_ev	-110570.12836
PM7_Dipole_Debye	10.36695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.203
PM7_LUMO_Energy_ev	-0.41
PM7_COSMO_Area_square_ang	722.71
PM7_COSMO_Volue_cubic_ang	978.58
PM7_Electron_Affinity_ev	0.41
PM7_Ionization_Energy_ev	9.203
PM7_Energy_Gap_ev	8.793
PM7_Global_Hardness_ev	4.3965
PM7_Global_Softness_ev	0.22745365631752532
PM7_Chemical_Potential_ev	-4.8065
PM7_Electronigativity_ev	4.8065
PM7_Back_Donation_Energy_ev	-1.099125
PM7_Electrophilicity_ev	2.627367479813488
OPENEYE_Name	~{N}4-(2-chlorophenyl)-~{N}1-[(1~{S})-3-(2,2-dimethylpropylamino)-3-oxo-1-[[(1~{S})-3-phenyl-1-[[(1~{R})-tetralin-1-yl]carbamoyl]propyl]carbamoyl]propyl]-~{N}4-methyl-piperidine-1,4-dicarboxamide
SMILES	c1ccc(cc1)CCC(C(=O)NC2c3ccccc3CCC2)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)N4CCC(CC4)C(=O)N(c5ccccc5Cl)C
Canonical_SMILES	O=C(C[C@@H](C(=O)N[C@H](C(=O)N[C@@H]1CCCc2c1cccc2)CCc1ccccc1)NC(=O)N1CC[C@H](CC1)C(=O)N(c1ccccc1Cl)C)NCC(C)(C)C
InChI	1/C43H55ClN6O5/c1-43(2,3)28-45-38(51)27-36(48-42(55)50-25-23-31(24-26-50)41(54)49(4)37-20-11-10-18-33(37)44)40(53)47-35(22-21-29-13-6-5-7-14-29)39(52)46-34-19-12-16-30-15-8-9-17-32(30)34/h5-11,13-15,17-18,20,31,34-36H,12,16,19,21-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,55)/f/h45-48H
InChI_3D	1S/C43H55ClN6O5/c1-43(2,3)28-45-38(51)27-36(48-42(55)50-25-23-31(24-26-50)41(54)49(4)37-20-11-10-18-33(37)44)40(53)47-35(22-21-29-13-6-5-7-14-29)39(52)46-34-19-12-16-30-15-8-9-17-32(30)34/h5-11,13-15,17-18,20,31,34-36H,12,16,19,21-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,55)/t34-,35+,36+/m1/s1
AuxInfo	1/1/N:33,34,35,36,1,4,5,2,3,7,6,25,10,11,8,24,9,13,26,12,37,39,27,28,29,30,38,40,16,14,32,15,18,31,41,42,17,20,21,22,19,23,43,55,46,45,47,48,49,44,51,52,53,50,54/E:(1,2,3)(6,7)(13,14)(23,24)(25,26)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;d6;s2;s3;s4;d5;s6;s7;d8;d9s14;d10s11;d12;d13s17;;;;;;s14;s24;s25;;;s27;s28;s15s26;s19s27s28;;;;;s16;s20;s37;;s21s39;s22s38;s33s34s35s40;s23s29s30;s21s31;s20s40;s22s41;s23s42;s17s19s36;d19;d20;d21;d22;d23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s45;s46;s47;s48;/rC:5.0104,7.0104,0;-3.8288,9.7356,0;-3.1794,8.9677,0;4.5129,6.1429,0;4.5129,7.8779,0;1.7172,-4.7576,0;2.7032,-4.5907,0;-3.4875,10.6762,0;-2.1888,9.1404,0;3.5077,6.1429,0;3.5077,7.8779,0;1.0752,-3.9909,0;3.0507,-3.6475,0;-2.5024,10.8573,0;-1.854,10.0885,0;3,7.0104,0;1.4227,-3.0477,0;2.4122,-2.8712,0;1.1236,-1.3417,0;-2.866,4.5104,0;0,8.0104,0;-.866,5.5104,0;0,3.0104,0;-2.1627,11.7979,0;-1.1741,11.9777,0;-.5257,11.2089,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,10.2604,0;;-6.366,5.3764,0;-5.366,4.3764,0;-5.366,6.3764,0;-.2043,-2.4537,0;2,7.0104,0;-1.866,4.5104,0;1,7.0104,0;-4.366,5.3764,0;0,7.0104,0;-.866,4.5104,0;-5.366,5.3764,0;0,2.0104,0;-.866,8.5104,0;-3.366,5.3764,0;0,6.0104,0;-.866,3.5104,0;.7807,-2.281,0;2.1086,-1.169,0;-3.366,3.6444,0;.866,8.5104,0;-1.7321,6.0104,0;.866,3.5104,0;2.7579,-1.9328,0;5.5104,7.0104,0;-4.321,9.6476,0;-3.35,8.4977,0;4.7635,5.7103,0;4.7635,8.3105,0;1.5444,-5.2268,0;3.0226,-4.9754,0;-3.8105,11.0579,0;-1.866,8.7586,0;3.259,5.7092,0;3.259,8.3116,0;.5826,-4.0765,0;3.5437,-3.564,0;-2.1649,12.2979,0;-2.6554,11.883,0;-.742,12.2292,0;-1.3472,12.4467,0;-.0917,10.9606,0;-.2055,11.5929,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3734,10.1747,0;-.321,-.3833,0;-6.366,5.8764,0;-6.366,4.8764,0;-6.866,5.3764,0;-5.866,4.3764,0;-4.866,4.3764,0;-5.366,3.8764,0;-4.866,6.3764,0;-5.866,6.3764,0;-5.366,6.8764,0;-.2907,-1.9612,0;-.118,-2.9462,0;-.6968,-2.5401,0;2,6.5104,0;2,7.5104,0;-1.866,5.0104,0;-1.866,4.0104,0;1,6.5104,0;1,7.5104,0;-4.366,4.8764,0;-4.366,5.8764,0;-.5,7.0104,0;-.366,4.5104,0;-1.299,8.2604,0;-3.116,5.8094,0;.433,5.7604,0;-1.299,3.2604,0;
Duplicates	CHEMBL5190485
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190485.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190485.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190485.sdf