CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188065 (2530002)

Formula C₄₃H₅₆N₆O₅

MW 736.95

InChIKey HLXDPSDUFXKBOL-CTWMIZMTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 54

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 5.66

logP 6.8049

PSA 139.95

MR 215.262

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.88486

PM7_Total_Energy_ev -8633.71658

PM7_Electronic_Energy_ev -106826.92303

PM7_Dipole_Debye 8.48074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -0.115

PM7_COSMO_Area_square_ang 713.51

PM7_COSMO_Volue_cubic_ang 953.26

PM7_Electron_Affinity_ev 0.115

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 8.817

PM7_Global_Hardness_ev 4.4085

PM7_Global_Softness_ev 0.22683452421458547

PM7_Chemical_Potential_ev -4.5235

PM7_Electronigativity_ev 4.5235

PM7_Back_Donation_Energy_ev -1.102125

PM7_Electrophilicity_ev 2.3207499432913687

OPENEYE_Name ~{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-~{N}4-phenyl-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(c5ccccc5)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(c1ccccc1)C)NCC(C)(C)C

InChI 1/C43H56N6O5/c1-43(2,3)29-44-38(50)28-37(47-42(54)49-26-24-32(25-27-49)41(53)48(4)33-18-9-6-10-19-33)40(52)46-36(23-22-30-14-7-5-8-15-30)39(51)45-35-21-13-17-31-16-11-12-20-34(31)35/h5-12,14-16,18-20,32,35-37H,13,17,21-29H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)(H,47,54)/f/h44-47H

InChI_3D 1S/C43H56N6O5/c1-43(2,3)29-44-38(50)28-37(47-42(54)49-26-24-32(25-27-49)41(53)48(4)33-18-9-6-10-19-33)40(52)46-36(23-22-30-14-7-5-8-15-30)39(51)45-35-21-13-17-31-16-11-12-20-34(31)35/h5-12,14-16,18-20,32,35-37H,13,17,21-29H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)(H,47,54)/t35-,36+,37+/m1/s1

AuxInfo 1/1/N:33,34,35,36,1,2,5,6,7,8,3,4,25,11,12,9,24,13,14,10,26,37,39,27,28,29,30,38,40,17,15,32,18,16,31,41,42,20,21,22,19,23,43,46,45,47,48,49,44,51,52,53,50,54/E:(1,2,3)(7,8)(9,10)(14,15)(18,19)(24,25)(26,27)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;;;;;s15;s24;s25;;;s27;s28;s16s26;s19s27s28;;;;;s17;s20;s37;;s21s39;s22s38;s33s34s35s40;s23s29s30;s21s31;s20s40;s22s41;s23s42;s18s19s36;d19;d20;d21;d22;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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:-3.366,8.6548,0;-2.1845,-2.8009,0;-7.1949,.9191,0;-6.5455,1.6871,0;-4.2335,8.1573,0;-2.4985,8.1573,0;-1.5447,-3.5695,0;-1.8443,-1.8605,0;-6.8536,-.0214,0;-5.5549,1.5144,0;-4.2335,7.1521,0;-2.4985,7.1521,0;-.5546,-3.3959,0;-.8542,-1.6869,0;-5.8684,-.2025,0;-5.22,.5663,0;-3.366,6.6444,0;-.2043,-2.4537,0;1.1236,-1.3417,0;1.134,4.5104,0;-3.366,2.6444,0;-1.866,4.5104,0;0,3.0104,0;-5.5288,-1.1431,0;-4.5401,-1.3229,0;-3.8917,-.5541,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.2321,.3944,0;;4.634,5.3764,0;3.634,4.3764,0;3.634,6.3764,0;1.4227,-3.0477,0;-3.366,5.6444,0;.134,4.5104,0;-3.366,4.6444,0;2.634,5.3764,0;-3.366,3.6444,0;-.866,4.5104,0;3.634,5.3764,0;0,2.0104,0;-4.2321,2.1444,0;1.634,5.3764,0;-2.366,3.6444,0;-.866,3.5104,0;.7807,-2.281,0;2.1086,-1.169,0;1.634,3.6444,0;-2.5,2.1444,0;-2.366,5.3764,0;.866,3.5104,0;-3.366,9.1548,0;-2.677,-2.8873,0;-7.6871,1.0071,0;-6.7161,2.1571,0;-4.6662,8.4079,0;-2.0659,8.4079,0;-1.7168,-4.0389,0;-2.1659,-1.4777,0;-7.1765,-.4031,0;-5.232,1.8962,0;-4.6673,6.9034,0;-2.0648,6.9034,0;-.2347,-3.7801,0;-.6841,-1.2167,0;-5.531,-1.6431,0;-6.0215,-1.2282,0;-4.108,-1.5744,0;-4.7132,-1.792,0;-3.4578,-.3058,0;-3.5716,-.9382,0;-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;-3.7395,.4801,0;-.321,-.3833,0;4.634,5.8764,0;4.634,4.8764,0;5.134,5.3764,0;4.134,4.3764,0;3.134,4.3764,0;3.634,3.8764,0;3.134,6.3764,0;4.134,6.3764,0;3.634,6.8764,0;1.0394,-3.3687,0;1.806,-2.7267,0;1.7437,-3.431,0;-3.866,5.6444,0;-2.866,5.6444,0;.134,5.0104,0;.134,4.0104,0;-3.866,4.6444,0;-2.866,4.6444,0;2.634,4.8764,0;2.634,5.8764,0;-3.866,3.6444,0;-.866,5.0104,0;-4.6651,2.3944,0;1.384,5.8094,0;-2.116,3.2114,0;-1.299,3.2604,0;

Duplicates CHEMBL5188065

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188065.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188065.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188065.sdf

Formula	C₄₃H₅₆N₆O₅
MW	736.95
InChIKey	HLXDPSDUFXKBOL-CTWMIZMTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	54
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	5.66
logP	6.8049
PSA	139.95
MR	215.262
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.88486
PM7_Total_Energy_ev	-8633.71658
PM7_Electronic_Energy_ev	-106826.92303
PM7_Dipole_Debye	8.48074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-0.115
PM7_COSMO_Area_square_ang	713.51
PM7_COSMO_Volue_cubic_ang	953.26
PM7_Electron_Affinity_ev	0.115
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	8.817
PM7_Global_Hardness_ev	4.4085
PM7_Global_Softness_ev	0.22683452421458547
PM7_Chemical_Potential_ev	-4.5235
PM7_Electronigativity_ev	4.5235
PM7_Back_Donation_Energy_ev	-1.102125
PM7_Electrophilicity_ev	2.3207499432913687
OPENEYE_Name	~{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-~{N}4-phenyl-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(c5ccccc5)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(c1ccccc1)C)NCC(C)(C)C
InChI	1/C43H56N6O5/c1-43(2,3)29-44-38(50)28-37(47-42(54)49-26-24-32(25-27-49)41(53)48(4)33-18-9-6-10-19-33)40(52)46-36(23-22-30-14-7-5-8-15-30)39(51)45-35-21-13-17-31-16-11-12-20-34(31)35/h5-12,14-16,18-20,32,35-37H,13,17,21-29H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)(H,47,54)/f/h44-47H
InChI_3D	1S/C43H56N6O5/c1-43(2,3)29-44-38(50)28-37(47-42(54)49-26-24-32(25-27-49)41(53)48(4)33-18-9-6-10-19-33)40(52)46-36(23-22-30-14-7-5-8-15-30)39(51)45-35-21-13-17-31-16-11-12-20-34(31)35/h5-12,14-16,18-20,32,35-37H,13,17,21-29H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)(H,47,54)/t35-,36+,37+/m1/s1
AuxInfo	1/1/N:33,34,35,36,1,2,5,6,7,8,3,4,25,11,12,9,24,13,14,10,26,37,39,27,28,29,30,38,40,17,15,32,18,16,31,41,42,20,21,22,19,23,43,46,45,47,48,49,44,51,52,53,50,54/E:(1,2,3)(7,8)(9,10)(14,15)(18,19)(24,25)(26,27)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;;;;;s15;s24;s25;;;s27;s28;s16s26;s19s27s28;;;;;s17;s20;s37;;s21s39;s22s38;s33s34s35s40;s23s29s30;s21s31;s20s40;s22s41;s23s42;s18s19s36;d19;d20;d21;d22;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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:-3.366,8.6548,0;-2.1845,-2.8009,0;-7.1949,.9191,0;-6.5455,1.6871,0;-4.2335,8.1573,0;-2.4985,8.1573,0;-1.5447,-3.5695,0;-1.8443,-1.8605,0;-6.8536,-.0214,0;-5.5549,1.5144,0;-4.2335,7.1521,0;-2.4985,7.1521,0;-.5546,-3.3959,0;-.8542,-1.6869,0;-5.8684,-.2025,0;-5.22,.5663,0;-3.366,6.6444,0;-.2043,-2.4537,0;1.1236,-1.3417,0;1.134,4.5104,0;-3.366,2.6444,0;-1.866,4.5104,0;0,3.0104,0;-5.5288,-1.1431,0;-4.5401,-1.3229,0;-3.8917,-.5541,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.2321,.3944,0;;4.634,5.3764,0;3.634,4.3764,0;3.634,6.3764,0;1.4227,-3.0477,0;-3.366,5.6444,0;.134,4.5104,0;-3.366,4.6444,0;2.634,5.3764,0;-3.366,3.6444,0;-.866,4.5104,0;3.634,5.3764,0;0,2.0104,0;-4.2321,2.1444,0;1.634,5.3764,0;-2.366,3.6444,0;-.866,3.5104,0;.7807,-2.281,0;2.1086,-1.169,0;1.634,3.6444,0;-2.5,2.1444,0;-2.366,5.3764,0;.866,3.5104,0;-3.366,9.1548,0;-2.677,-2.8873,0;-7.6871,1.0071,0;-6.7161,2.1571,0;-4.6662,8.4079,0;-2.0659,8.4079,0;-1.7168,-4.0389,0;-2.1659,-1.4777,0;-7.1765,-.4031,0;-5.232,1.8962,0;-4.6673,6.9034,0;-2.0648,6.9034,0;-.2347,-3.7801,0;-.6841,-1.2167,0;-5.531,-1.6431,0;-6.0215,-1.2282,0;-4.108,-1.5744,0;-4.7132,-1.792,0;-3.4578,-.3058,0;-3.5716,-.9382,0;-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;-3.7395,.4801,0;-.321,-.3833,0;4.634,5.8764,0;4.634,4.8764,0;5.134,5.3764,0;4.134,4.3764,0;3.134,4.3764,0;3.634,3.8764,0;3.134,6.3764,0;4.134,6.3764,0;3.634,6.8764,0;1.0394,-3.3687,0;1.806,-2.7267,0;1.7437,-3.431,0;-3.866,5.6444,0;-2.866,5.6444,0;.134,5.0104,0;.134,4.0104,0;-3.866,4.6444,0;-2.866,4.6444,0;2.634,4.8764,0;2.634,5.8764,0;-3.866,3.6444,0;-.866,5.0104,0;-4.6651,2.3944,0;1.384,5.8094,0;-2.116,3.2114,0;-1.299,3.2604,0;
Duplicates	CHEMBL5188065
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188065.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188065.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188065.sdf