CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188589_p0 (2530572)

Formula C₄₀H₅₂N₆O₇

MW 728.89

InChIKey UBEKEJRTUMLGFO-INIUEYMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 53

Number_Rings 4

Number_Bonds 108

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 2.47

logP 3.6594

PSA 192.19

MR 203.787

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.04832

PM7_Total_Energy_ev -8801.481

PM7_Electronic_Energy_ev -100592.90295

PM7_Dipole_Debye 3.45623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.972

PM7_LUMO_Energy_ev -0.024

PM7_COSMO_Area_square_ang 691.47

PM7_COSMO_Volue_cubic_ang 922.59

PM7_Electron_Affinity_ev 0.024

PM7_Ionization_Energy_ev 8.972

PM7_Energy_Gap_ev 8.948

PM7_Global_Hardness_ev 4.474

PM7_Global_Softness_ev 0.22351363433169424

PM7_Chemical_Potential_ev -4.498

PM7_Electronigativity_ev 4.498

PM7_Back_Donation_Energy_ev -1.1185

PM7_Electrophilicity_ev 2.2610643719266874

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-2-[[2-[[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]-2-[3-[4-(2-benzylphenoxy)-1-piperidyl]propanoylamino]-3-methyl-butanamide

SMILES c1ccc(cc1)Cc2ccccc2OC3CCN(CC3)CCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N)Cc4ccccc4)CO)C(C)C

Canonical_SMILES OC[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)N)Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)CCN1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1

InChI 1/C40H52N6O7/c1-27(2)37(40(52)44-33(26-47)39(51)42-25-36(49)43-32(38(41)50)24-29-13-7-4-8-14-29)45-35(48)19-22-46-20-17-31(18-21-46)53-34-16-10-9-15-30(34)23-28-11-5-3-6-12-28/h3-16,27,31-33,37,47H,17-26H2,1-2H3,(H2,41,50)(H,42,51)(H,43,49)(H,44,52)(H,45,48)/f/h42-45H,41H2

InChI_3D 1S/C40H52N6O7/c1-27(2)37(40(52)44-33(26-47)39(51)42-25-36(49)43-32(38(41)50)24-29-13-7-4-8-14-29)45-35(48)19-22-46-20-17-31(18-21-46)53-34-16-10-9-15-30(34)23-28-11-5-3-6-12-28/h3-16,27,31-33,37,47H,17-26H2,1-2H3,(H2,41,50)(H,42,51)(H,43,49)(H,44,52)(H,45,48)/t32-,33+,37+/m1/s1

AuxInfo 1/1/N:29,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,24,25,33,26,27,35,31,32,34,36,40,15,16,17,28,37,38,18,19,20,39,21,22,23,42,43,45,46,44,41,52,47,48,49,50,51,53/E:(1,2)(5,6)(7,8)(11,12)(13,14)(17,18)(20,21)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;;;;s24;s25;s24s25;;;s15s17;s16;s19;s20;s33;;s21s32;s22s36;s23;s29s30s39;s26s27s35;s21;s22s34;s19s39;s20s37;s23s38;d19;d20;d21;d22;d23;s36;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s42;s42;s43;s44;s45;s46;s52;/rC:5.3736,-2.3745,0;-12.3764,5.6444,0;5.0306,-3.3139,0;4.736,-1.6041,0;-11.8789,6.5119,0;-11.8789,4.7769,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;-10.8737,6.5119,0;-10.8737,4.7769,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;-10.366,5.6444,0;1.4214,-3.0554,0;.7807,-2.281,0;0,5.0104,0;-6.866,6.5104,0;-8.366,4.6444,0;-4.366,5.6444,0;-1.866,6.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.134,7.5104,0;-.866,8.5104,0;2.4069,-2.8856,0;-9.366,5.6444,0;0,4.0104,0;-5.866,6.5104,0;0,3.0104,0;-3.366,4.6444,0;-8.366,5.6444,0;-3.366,5.6444,0;-.866,6.5104,0;-.866,7.5104,0;0,2.0104,0;-7.5,4.1444,0;-4.866,6.5104,0;-.866,5.5104,0;-7.366,5.6444,0;-2.366,5.6444,0;.866,5.5104,0;-7.366,7.3764,0;-9.2321,4.1444,0;-4.866,4.7783,0;-2.366,7.3764,0;-3.366,3.6444,0;1.1236,-1.3417,0;5.8664,-2.2896,0;-12.8764,5.6444,0;5.3511,-3.6977,0;4.9096,-1.1352,0;-12.1296,6.9445,0;-12.1296,4.3442,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;-10.625,6.9456,0;-10.625,4.3431,0;1.3972,-4.3835,0;-.5305,-2.0781,0;-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;-.321,-.3833,0;.134,7.0104,0;.634,7.5104,0;.134,8.0104,0;-.366,8.5104,0;-1.366,8.5104,0;-.866,9.0104,0;2.4918,-3.3784,0;2.322,-2.3929,0;-9.366,6.1444,0;-9.366,5.1444,0;.5,4.0104,0;-.5,4.0104,0;-5.866,6.0104,0;-5.866,7.0104,0;.5,3.0104,0;-.5,3.0104,0;-2.866,4.6444,0;-3.866,4.6444,0;-8.366,6.1444,0;-3.366,6.1444,0;-.366,6.5104,0;-1.366,7.5104,0;-7.067,4.3944,0;-7.5,3.6444,0;-4.616,6.9434,0;-1.299,5.2604,0;-7.116,5.2114,0;-2.116,5.2114,0;-2.933,3.3944,0;

Duplicates CHEMBL5188589_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188589_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188589_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188589_p0.sdf

Formula	C₄₀H₅₂N₆O₇
MW	728.89
InChIKey	UBEKEJRTUMLGFO-INIUEYMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	53
Number_Rings	4
Number_Bonds	108
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	2.47
logP	3.6594
PSA	192.19
MR	203.787
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.04832
PM7_Total_Energy_ev	-8801.481
PM7_Electronic_Energy_ev	-100592.90295
PM7_Dipole_Debye	3.45623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.972
PM7_LUMO_Energy_ev	-0.024
PM7_COSMO_Area_square_ang	691.47
PM7_COSMO_Volue_cubic_ang	922.59
PM7_Electron_Affinity_ev	0.024
PM7_Ionization_Energy_ev	8.972
PM7_Energy_Gap_ev	8.948
PM7_Global_Hardness_ev	4.474
PM7_Global_Softness_ev	0.22351363433169424
PM7_Chemical_Potential_ev	-4.498
PM7_Electronigativity_ev	4.498
PM7_Back_Donation_Energy_ev	-1.1185
PM7_Electrophilicity_ev	2.2610643719266874
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-2-[[2-[[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]-2-[3-[4-(2-benzylphenoxy)-1-piperidyl]propanoylamino]-3-methyl-butanamide
SMILES	c1ccc(cc1)Cc2ccccc2OC3CCN(CC3)CCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N)Cc4ccccc4)CO)C(C)C
Canonical_SMILES	OC[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)N)Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)CCN1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1
InChI	1/C40H52N6O7/c1-27(2)37(40(52)44-33(26-47)39(51)42-25-36(49)43-32(38(41)50)24-29-13-7-4-8-14-29)45-35(48)19-22-46-20-17-31(18-21-46)53-34-16-10-9-15-30(34)23-28-11-5-3-6-12-28/h3-16,27,31-33,37,47H,17-26H2,1-2H3,(H2,41,50)(H,42,51)(H,43,49)(H,44,52)(H,45,48)/f/h42-45H,41H2
InChI_3D	1S/C40H52N6O7/c1-27(2)37(40(52)44-33(26-47)39(51)42-25-36(49)43-32(38(41)50)24-29-13-7-4-8-14-29)45-35(48)19-22-46-20-17-31(18-21-46)53-34-16-10-9-15-30(34)23-28-11-5-3-6-12-28/h3-16,27,31-33,37,47H,17-26H2,1-2H3,(H2,41,50)(H,42,51)(H,43,49)(H,44,52)(H,45,48)/t32-,33+,37+/m1/s1
AuxInfo	1/1/N:29,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,24,25,33,26,27,35,31,32,34,36,40,15,16,17,28,37,38,18,19,20,39,21,22,23,42,43,45,46,44,41,52,47,48,49,50,51,53/E:(1,2)(5,6)(7,8)(11,12)(13,14)(17,18)(20,21)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;;;;s24;s25;s24s25;;;s15s17;s16;s19;s20;s33;;s21s32;s22s36;s23;s29s30s39;s26s27s35;s21;s22s34;s19s39;s20s37;s23s38;d19;d20;d21;d22;d23;s36;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s42;s42;s43;s44;s45;s46;s52;/rC:5.3736,-2.3745,0;-12.3764,5.6444,0;5.0306,-3.3139,0;4.736,-1.6041,0;-11.8789,6.5119,0;-11.8789,4.7769,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;-10.8737,6.5119,0;-10.8737,4.7769,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;-10.366,5.6444,0;1.4214,-3.0554,0;.7807,-2.281,0;0,5.0104,0;-6.866,6.5104,0;-8.366,4.6444,0;-4.366,5.6444,0;-1.866,6.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.134,7.5104,0;-.866,8.5104,0;2.4069,-2.8856,0;-9.366,5.6444,0;0,4.0104,0;-5.866,6.5104,0;0,3.0104,0;-3.366,4.6444,0;-8.366,5.6444,0;-3.366,5.6444,0;-.866,6.5104,0;-.866,7.5104,0;0,2.0104,0;-7.5,4.1444,0;-4.866,6.5104,0;-.866,5.5104,0;-7.366,5.6444,0;-2.366,5.6444,0;.866,5.5104,0;-7.366,7.3764,0;-9.2321,4.1444,0;-4.866,4.7783,0;-2.366,7.3764,0;-3.366,3.6444,0;1.1236,-1.3417,0;5.8664,-2.2896,0;-12.8764,5.6444,0;5.3511,-3.6977,0;4.9096,-1.1352,0;-12.1296,6.9445,0;-12.1296,4.3442,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;-10.625,6.9456,0;-10.625,4.3431,0;1.3972,-4.3835,0;-.5305,-2.0781,0;-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;-.321,-.3833,0;.134,7.0104,0;.634,7.5104,0;.134,8.0104,0;-.366,8.5104,0;-1.366,8.5104,0;-.866,9.0104,0;2.4918,-3.3784,0;2.322,-2.3929,0;-9.366,6.1444,0;-9.366,5.1444,0;.5,4.0104,0;-.5,4.0104,0;-5.866,6.0104,0;-5.866,7.0104,0;.5,3.0104,0;-.5,3.0104,0;-2.866,4.6444,0;-3.866,4.6444,0;-8.366,6.1444,0;-3.366,6.1444,0;-.366,6.5104,0;-1.366,7.5104,0;-7.067,4.3944,0;-7.5,3.6444,0;-4.616,6.9434,0;-1.299,5.2604,0;-7.116,5.2114,0;-2.116,5.2114,0;-2.933,3.3944,0;
Duplicates	CHEMBL5188589_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188589_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188589_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188589_p0.sdf