CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192096_p0 (2534463)

Formula C₄₁H₄₆N₆O₆

MW 718.85

InChIKey LKOLQTPOCTUGOY-DBVKRTKPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 53

Number_Rings 5

Number_Bonds 103

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.05

logP 3.5778

PSA 131.6

MR 210.445

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.93813

PM7_Total_Energy_ev -8545.21638

PM7_Electronic_Energy_ev -99806.29038

PM7_Dipole_Debye 8.03689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev -0.183

PM7_COSMO_Area_square_ang 669.17

PM7_COSMO_Volue_cubic_ang 901.25

PM7_Electron_Affinity_ev 0.183

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -4.3205

PM7_Electronigativity_ev 4.3205

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 2.255797009063444

OPENEYE_Name (2~{S})-2-[[2-[(1~{R})-4-[2-[[(1~{S})-1-benzyl-2-(4-methoxy-~{N}-methyl-anilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]-3-oxo-piperazin-1-yl]acetyl]amino]-~{N}-methyl-~{N},3-diphenyl-propanamide

SMILES c1ccc(cc1)CC(C(=O)N(c2ccccc2)C)NC(=O)CN3CC(=O)N(CC3)CC(=O)NC(C(=O)N(c4ccc(cc4)OC)C)Cc5ccccc5

Canonical_SMILES COc1ccc(cc1)N(C(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCN(CC1=O)CC(=O)N[C@H](C(=O)N(c1ccccc1)C)Cc1ccccc1)C

InChI 1/C41H46N6O6/c1-44(32-17-11-6-12-18-32)40(51)35(25-30-13-7-4-8-14-30)42-37(48)27-46-23-24-47(39(50)29-46)28-38(49)43-36(26-31-15-9-5-10-16-31)41(52)45(2)33-19-21-34(53-3)22-20-33/h4-22,35-36H,23-29H2,1-3H3,(H,42,48)(H,43,49)/f/h42-43H

InChI_3D 1S/C41H46N6O6/c1-44(32-17-11-6-12-18-32)40(51)35(25-30-13-7-4-8-14-30)42-37(48)27-46-23-24-47(39(50)29-46)28-38(49)43-36(26-31-15-9-5-10-16-31)41(52)45(2)33-19-21-34(53-3)22-20-33/h4-22,35-36H,23-29H2,1-3H3,(H,42,48)(H,43,49)/t35-,36-/m0/s1

AuxInfo 1/1/N:33,34,35,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,32,31,36,37,39,38,30,20,21,22,23,24,40,41,27,26,25,28,29,45,44,46,47,43,42,50,49,48,51,52,53/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;d16;s17;d10s11;d12s13;d14s15;s16d17;s18d19;;;;;;s25;;s31;;;;s20;s21;s26;s27;s28s36;s29s37;s25s31s38;s30s32s39;s26s41;s27s40;s22s28s33;s23s29s34;d25;d26;d27;d28;d29;s24s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s44;s45;/rC:4.7618,5.0126,0;5.7438,-3.9976,0;.3816,9.1352,0;4.2643,5.8801,0;4.2643,4.1451,0;5.2463,-4.8651,0;5.2463,-3.1301,0;-.6185,9.1381,0;.8841,8.2706,0;3.2591,5.8801,0;3.2591,4.1451,0;4.2411,-4.8651,0;4.2411,-3.1301,0;-1.1211,8.2676,0;.3815,7.4001,0;-1.2641,-5.7311,0;-1.2641,-3.9961,0;-2.2693,-5.7311,0;-2.2693,-3.9961,0;2.7514,5.0126,0;3.7334,-3.9976,0;-.6236,7.3942,0;-.7666,-4.8636,0;-2.777,-4.8636,0;;.8674,-2.4976,0;.8674,3.5126,0;-.9986,5.0126,0;.7334,-3.9976,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-2.4986,5.8786,0;.7334,-5.7297,0;-4.277,-3.9976,0;1.0014,5.0126,0;2.7334,-3.9976,0;.8674,-1.4976,0;.8674,2.5126,0;.0014,5.0126,0;1.7334,-3.9976,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-2.9976,0;.0014,4.0126,0;-1.4986,5.8786,0;.2334,-4.8636,0;-.8653,-.5012,0;.0014,-2.9976,0;1.7334,4.0126,0;-1.4986,4.1466,0;.2334,-3.1316,0;-3.777,-4.8636,0;5.2618,5.0126,0;6.2438,-3.9976,0;.6316,9.5682,0;4.5149,6.3127,0;4.5149,3.7125,0;5.497,-5.2978,0;5.497,-2.6975,0;-.8678,9.5715,0;1.3841,8.2714,0;3.0104,6.3138,0;3.0104,3.7114,0;3.9924,-5.2988,0;3.9924,-2.6964,0;-1.621,8.2691,0;.6328,6.9678,0;-1.0134,-6.1638,0;-1.0134,-3.5635,0;-2.518,-6.1649,0;-2.518,-3.5624,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;-2.4986,6.3786,0;-2.4986,5.3786,0;-2.9986,5.8786,0;.3004,-5.9797,0;1.1664,-5.4797,0;.9834,-6.1627,0;-3.844,-3.7476,0;-4.71,-4.2476,0;-4.527,-3.5646,0;1.0014,5.5126,0;1.0014,4.5126,0;2.7334,-4.4976,0;2.7334,-3.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.0014,5.5126,0;1.7334,-4.4976,0;2.1664,-2.7476,0;-.4316,3.7626,0;

Duplicates CHEMBL5192096_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192096_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192096_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192096_p0.sdf

Formula	C₄₁H₄₆N₆O₆
MW	718.85
InChIKey	LKOLQTPOCTUGOY-DBVKRTKPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	53
Number_Rings	5
Number_Bonds	103
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.05
logP	3.5778
PSA	131.6
MR	210.445
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.93813
PM7_Total_Energy_ev	-8545.21638
PM7_Electronic_Energy_ev	-99806.29038
PM7_Dipole_Debye	8.03689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	-0.183
PM7_COSMO_Area_square_ang	669.17
PM7_COSMO_Volue_cubic_ang	901.25
PM7_Electron_Affinity_ev	0.183
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-4.3205
PM7_Electronigativity_ev	4.3205
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	2.255797009063444
OPENEYE_Name	(2~{S})-2-[[2-[(1~{R})-4-[2-[[(1~{S})-1-benzyl-2-(4-methoxy-~{N}-methyl-anilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]-3-oxo-piperazin-1-yl]acetyl]amino]-~{N}-methyl-~{N},3-diphenyl-propanamide
SMILES	c1ccc(cc1)CC(C(=O)N(c2ccccc2)C)NC(=O)CN3CC(=O)N(CC3)CC(=O)NC(C(=O)N(c4ccc(cc4)OC)C)Cc5ccccc5
Canonical_SMILES	COc1ccc(cc1)N(C(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCN(CC1=O)CC(=O)N[C@H](C(=O)N(c1ccccc1)C)Cc1ccccc1)C
InChI	1/C41H46N6O6/c1-44(32-17-11-6-12-18-32)40(51)35(25-30-13-7-4-8-14-30)42-37(48)27-46-23-24-47(39(50)29-46)28-38(49)43-36(26-31-15-9-5-10-16-31)41(52)45(2)33-19-21-34(53-3)22-20-33/h4-22,35-36H,23-29H2,1-3H3,(H,42,48)(H,43,49)/f/h42-43H
InChI_3D	1S/C41H46N6O6/c1-44(32-17-11-6-12-18-32)40(51)35(25-30-13-7-4-8-14-30)42-37(48)27-46-23-24-47(39(50)29-46)28-38(49)43-36(26-31-15-9-5-10-16-31)41(52)45(2)33-19-21-34(53-3)22-20-33/h4-22,35-36H,23-29H2,1-3H3,(H,42,48)(H,43,49)/t35-,36-/m0/s1
AuxInfo	1/1/N:33,34,35,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,32,31,36,37,39,38,30,20,21,22,23,24,40,41,27,26,25,28,29,45,44,46,47,43,42,50,49,48,51,52,53/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;d16;s17;d10s11;d12s13;d14s15;s16d17;s18d19;;;;;;s25;;s31;;;;s20;s21;s26;s27;s28s36;s29s37;s25s31s38;s30s32s39;s26s41;s27s40;s22s28s33;s23s29s34;d25;d26;d27;d28;d29;s24s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s44;s45;/rC:4.7618,5.0126,0;5.7438,-3.9976,0;.3816,9.1352,0;4.2643,5.8801,0;4.2643,4.1451,0;5.2463,-4.8651,0;5.2463,-3.1301,0;-.6185,9.1381,0;.8841,8.2706,0;3.2591,5.8801,0;3.2591,4.1451,0;4.2411,-4.8651,0;4.2411,-3.1301,0;-1.1211,8.2676,0;.3815,7.4001,0;-1.2641,-5.7311,0;-1.2641,-3.9961,0;-2.2693,-5.7311,0;-2.2693,-3.9961,0;2.7514,5.0126,0;3.7334,-3.9976,0;-.6236,7.3942,0;-.7666,-4.8636,0;-2.777,-4.8636,0;;.8674,-2.4976,0;.8674,3.5126,0;-.9986,5.0126,0;.7334,-3.9976,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-2.4986,5.8786,0;.7334,-5.7297,0;-4.277,-3.9976,0;1.0014,5.0126,0;2.7334,-3.9976,0;.8674,-1.4976,0;.8674,2.5126,0;.0014,5.0126,0;1.7334,-3.9976,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-2.9976,0;.0014,4.0126,0;-1.4986,5.8786,0;.2334,-4.8636,0;-.8653,-.5012,0;.0014,-2.9976,0;1.7334,4.0126,0;-1.4986,4.1466,0;.2334,-3.1316,0;-3.777,-4.8636,0;5.2618,5.0126,0;6.2438,-3.9976,0;.6316,9.5682,0;4.5149,6.3127,0;4.5149,3.7125,0;5.497,-5.2978,0;5.497,-2.6975,0;-.8678,9.5715,0;1.3841,8.2714,0;3.0104,6.3138,0;3.0104,3.7114,0;3.9924,-5.2988,0;3.9924,-2.6964,0;-1.621,8.2691,0;.6328,6.9678,0;-1.0134,-6.1638,0;-1.0134,-3.5635,0;-2.518,-6.1649,0;-2.518,-3.5624,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;-2.4986,6.3786,0;-2.4986,5.3786,0;-2.9986,5.8786,0;.3004,-5.9797,0;1.1664,-5.4797,0;.9834,-6.1627,0;-3.844,-3.7476,0;-4.71,-4.2476,0;-4.527,-3.5646,0;1.0014,5.5126,0;1.0014,4.5126,0;2.7334,-4.4976,0;2.7334,-3.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.0014,5.5126,0;1.7334,-4.4976,0;2.1664,-2.7476,0;-.4316,3.7626,0;
Duplicates	CHEMBL5192096_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192096_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192096_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192096_p0.sdf