CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195393 (2538106)

Formula C₄₄H₅₈N₆O₆

MW 766.98

InChIKey YVBOKFHQXPYEAC-VGCFONLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 56

Number_Rings 5

Number_Bonds 118

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.52

logP 6.8135

PSA 149.18

MR 221.754

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.26985

PM7_Total_Energy_ev -9078.57318

PM7_Electronic_Energy_ev -112667.14084

PM7_Dipole_Debye 7.13811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev -0.113

PM7_COSMO_Area_square_ang 743.12

PM7_COSMO_Volue_cubic_ang 983.61

PM7_Electron_Affinity_ev 0.113

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -4.304

PM7_Electronigativity_ev 4.304

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 2.2100233834407064

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-(4-methoxyphenyl)-~{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(c5ccc(cc5)OC)C

Canonical_SMILES COc1ccc(cc1)N(C(=O)[C@@H]1CCN(CC1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]1CCCc2c1cccc2)CCc1ccccc1)CC(=O)NCC(C)(C)C)C

InChI 1/C44H58N6O6/c1-44(2,3)29-45-39(51)28-38(48-43(55)50-26-24-32(25-27-50)42(54)49(4)33-19-21-34(56-5)22-20-33)41(53)47-37(23-18-30-12-7-6-8-13-30)40(52)46-36-17-11-15-31-14-9-10-16-35(31)36/h6-10,12-14,16,19-22,32,36-38H,11,15,17-18,23-29H2,1-5H3,(H,45,51)(H,46,52)(H,47,53)(H,48,55)/f/h45-48H

InChI_3D 1S/C44H58N6O6/c1-44(2,3)29-45-39(51)28-38(48-43(55)50-26-24-32(25-27-50)42(54)49(4)33-19-21-34(56-5)22-20-33)41(53)47-37(23-18-30-12-7-6-8-13-30)40(52)46-36-17-11-15-31-14-9-10-16-35(31)36/h6-10,12-14,16,19-22,32,36-38H,11,15,17-18,23-29H2,1-5H3,(H,45,51)(H,46,52)(H,47,53)(H,48,55)/t36-,37+,38+/m1/s1

AuxInfo 1/1/N:33,34,35,36,37,1,4,5,2,3,25,8,9,6,24,7,26,38,10,11,12,13,40,27,28,29,30,39,41,16,14,32,17,18,15,31,42,43,20,21,22,19,23,44,47,46,48,49,50,45,52,53,54,51,55,56/E:(1,2,3)(7,8)(12,13)(19,20)(21,22)(24,25)(26,27)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d10;s11;d6;d7s14;d8s9;s10d11;s12d13;;;;;;s14;s24;s25;;;s27;s28;s15s26;s19s27s28;;;;;;s16;s20;s38;;s21s40;s22s39;s33s34s35s41;s23s29s30;s21s31;s20s41;s22s42;s23s43;s17s19s36;d19;d20;d21;d22;d23;s18s37;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;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s46;s47;s48;s49;/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;-3.4875,10.6762,0;-2.1888,9.1404,0;3.5077,6.1429,0;3.5077,7.8779,0;.5955,-3.4111,0;1.9257,-2.2971,0;1.2409,-4.1817,0;2.571,-3.0678,0;-2.5024,10.8573,0;-1.854,10.0885,0;3,7.0104,0;.9412,-2.4727,0;2.2319,-4.014,0;.642,-.7667,0;-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;-.6859,-1.8787,0;3.859,-4.608,0;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;.2991,-1.706,0;1.627,-.594,0;-3.366,3.6444,0;.866,8.5104,0;-1.7321,6.0104,0;.866,3.5104,0;2.874,-4.7807,0;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;-3.8105,11.0579,0;-1.866,8.7586,0;3.259,5.7092,0;3.259,8.3116,0;.1029,-3.4967,0;2.0964,-1.8272,0;1.068,-4.6509,0;3.0633,-2.98,0;-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;-.7722,-1.3862,0;-.5995,-2.3712,0;-1.1783,-1.9651,0;3.7726,-4.1155,0;3.9453,-5.1005,0;4.3514,-4.5216,0;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 CHEMBL5195393

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195393.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195393.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195393.sdf

Formula	C₄₄H₅₈N₆O₆
MW	766.98
InChIKey	YVBOKFHQXPYEAC-VGCFONLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	56
Number_Rings	5
Number_Bonds	118
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.52
logP	6.8135
PSA	149.18
MR	221.754
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.26985
PM7_Total_Energy_ev	-9078.57318
PM7_Electronic_Energy_ev	-112667.14084
PM7_Dipole_Debye	7.13811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	-0.113
PM7_COSMO_Area_square_ang	743.12
PM7_COSMO_Volue_cubic_ang	983.61
PM7_Electron_Affinity_ev	0.113
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-4.304
PM7_Electronigativity_ev	4.304
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	2.2100233834407064
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-(4-methoxyphenyl)-~{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(c5ccc(cc5)OC)C
Canonical_SMILES	COc1ccc(cc1)N(C(=O)[C@@H]1CCN(CC1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]1CCCc2c1cccc2)CCc1ccccc1)CC(=O)NCC(C)(C)C)C
InChI	1/C44H58N6O6/c1-44(2,3)29-45-39(51)28-38(48-43(55)50-26-24-32(25-27-50)42(54)49(4)33-19-21-34(56-5)22-20-33)41(53)47-37(23-18-30-12-7-6-8-13-30)40(52)46-36-17-11-15-31-14-9-10-16-35(31)36/h6-10,12-14,16,19-22,32,36-38H,11,15,17-18,23-29H2,1-5H3,(H,45,51)(H,46,52)(H,47,53)(H,48,55)/f/h45-48H
InChI_3D	1S/C44H58N6O6/c1-44(2,3)29-45-39(51)28-38(48-43(55)50-26-24-32(25-27-50)42(54)49(4)33-19-21-34(56-5)22-20-33)41(53)47-37(23-18-30-12-7-6-8-13-30)40(52)46-36-17-11-15-31-14-9-10-16-35(31)36/h6-10,12-14,16,19-22,32,36-38H,11,15,17-18,23-29H2,1-5H3,(H,45,51)(H,46,52)(H,47,53)(H,48,55)/t36-,37+,38+/m1/s1
AuxInfo	1/1/N:33,34,35,36,37,1,4,5,2,3,25,8,9,6,24,7,26,38,10,11,12,13,40,27,28,29,30,39,41,16,14,32,17,18,15,31,42,43,20,21,22,19,23,44,47,46,48,49,50,45,52,53,54,51,55,56/E:(1,2,3)(7,8)(12,13)(19,20)(21,22)(24,25)(26,27)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d10;s11;d6;d7s14;d8s9;s10d11;s12d13;;;;;;s14;s24;s25;;;s27;s28;s15s26;s19s27s28;;;;;;s16;s20;s38;;s21s40;s22s39;s33s34s35s41;s23s29s30;s21s31;s20s41;s22s42;s23s43;s17s19s36;d19;d20;d21;d22;d23;s18s37;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;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s46;s47;s48;s49;/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;-3.4875,10.6762,0;-2.1888,9.1404,0;3.5077,6.1429,0;3.5077,7.8779,0;.5955,-3.4111,0;1.9257,-2.2971,0;1.2409,-4.1817,0;2.571,-3.0678,0;-2.5024,10.8573,0;-1.854,10.0885,0;3,7.0104,0;.9412,-2.4727,0;2.2319,-4.014,0;.642,-.7667,0;-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;-.6859,-1.8787,0;3.859,-4.608,0;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;.2991,-1.706,0;1.627,-.594,0;-3.366,3.6444,0;.866,8.5104,0;-1.7321,6.0104,0;.866,3.5104,0;2.874,-4.7807,0;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;-3.8105,11.0579,0;-1.866,8.7586,0;3.259,5.7092,0;3.259,8.3116,0;.1029,-3.4967,0;2.0964,-1.8272,0;1.068,-4.6509,0;3.0633,-2.98,0;-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;-.7722,-1.3862,0;-.5995,-2.3712,0;-1.1783,-1.9651,0;3.7726,-4.1155,0;3.9453,-5.1005,0;4.3514,-4.5216,0;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	CHEMBL5195393
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195393.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195393.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195393.sdf