CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185247_p0 (2527006)

Formula C₄₀H₅₁N₇O₇

MW 741.89

InChIKey OVSQQEPLIMXLFJ-OONOFJGVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 54

Number_Rings 4

Number_Bonds 108

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 1.59

logP 3.9952

PSA 215.05

MR 205.533

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.67379

PM7_Total_Energy_ev -8974.56529

PM7_Electronic_Energy_ev -96061.89391

PM7_Dipole_Debye 2.27061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -0.087

PM7_COSMO_Area_square_ang 756.21

PM7_COSMO_Volue_cubic_ang 924.2

PM7_Electron_Affinity_ev 0.087

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 8.834

PM7_Global_Hardness_ev 4.417

PM7_Global_Softness_ev 0.22639800769753227

PM7_Chemical_Potential_ev -4.504

PM7_Electronigativity_ev 4.504

PM7_Back_Donation_Energy_ev -1.10425

PM7_Electrophilicity_ev 2.296356803260131

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

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

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)Cc1ccccc1)C)C)CC(=O)N)CCN1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1

InChI 1/C40H51N7O7/c1-26(38(51)43-27(2)39(52)46-32(37(42)50)24-29-13-7-4-8-14-29)44-40(53)33(25-35(41)48)45-36(49)19-22-47-20-17-31(18-21-47)54-34-16-10-9-15-30(34)23-28-11-5-3-6-12-28/h3-16,26-27,31-33H,17-25H2,1-2H3,(H2,41,48)(H2,42,50)(H,43,51)(H,44,53)(H,45,49)(H,46,52)/f/h43-46H,41-42H2

InChI_3D 1S/C40H51N7O7/c1-26(38(51)43-27(2)39(52)46-32(37(42)50)24-29-13-7-4-8-14-29)44-40(53)33(25-35(41)48)45-36(49)19-22-47-20-17-31(18-21-47)54-34-16-10-9-15-30(34)23-28-11-5-3-6-12-28/h3-16,26-27,31-33H,17-25H2,1-2H3,(H2,41,48)(H2,42,50)(H,43,51)(H,44,53)(H,45,49)(H,46,52)/t26-,27-,32+,33-/m0/s1

AuxInfo 1/1/N:31,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,35,27,28,36,32,33,34,39,38,15,16,17,29,37,40,18,19,20,21,23,22,24,42,43,46,47,44,45,41,48,49,50,52,51,53,54/E:(5,6)(7,8)(11,12)(13,14)(17,18)(20,21)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;;;;;s25;s26;s25s26;;;s15s17;s16;s19;s20;s35;s21s33;s22s30;s23s31;s24s34;s27s28s36;s19;s21;s20s40;s22s37;s23s38;s24s39;d19;d20;d21;d22;d23;d24;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s42;s42;s43;s43;s44;s45;s46;s47;/rC:5.3736,-2.3745,0;10.7425,10.7425,0;5.0306,-3.3139,0;4.736,-1.6041,0;10.245,9.875,0;10.245,11.61,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;9.2397,9.875,0;9.2398,11.61,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;8.732,10.7425,0;1.4214,-3.0554,0;.7807,-2.281,0;-1.134,6.5104,0;0,5.0104,0;6.7321,11.7425,0;5.2321,9.8764,0;3.366,8.3764,0;1.866,6.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.2321,9.8764,0;3.366,6.3764,0;2.4069,-2.8856,0;7.7321,10.7425,0;-.134,6.5104,0;0,4.0104,0;0,3.0104,0;6.7321,10.7425,0;4.2321,9.8764,0;3.366,7.3764,0;.866,6.5104,0;0,2.0104,0;-1.634,7.3764,0;5.866,12.2425,0;.866,5.5104,0;5.7321,10.7425,0;4.2321,8.8764,0;2.366,7.3764,0;-1.634,5.6444,0;-.866,5.5104,0;7.5981,12.2425,0;5.7321,9.0104,0;2.5,8.8764,0;2.366,5.6444,0;1.1236,-1.3417,0;5.8664,-2.2896,0;11.2425,10.7425,0;5.3511,-3.6977,0;4.9096,-1.1352,0;10.4956,9.4423,0;10.4956,12.0426,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;8.991,9.4412,0;8.991,12.0437,0;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;3.2321,9.3764,0;3.2321,10.3764,0;2.7321,9.8764,0;2.866,6.3764,0;3.866,6.3764,0;3.366,5.8764,0;2.4918,-3.3784,0;2.322,-2.3929,0;7.7321,10.2425,0;7.7321,11.2425,0;-.134,7.0104,0;-.134,6.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;6.7321,10.2425,0;4.2321,10.3764,0;3.866,7.3764,0;.866,7.0104,0;-1.384,7.8094,0;-2.134,7.3764,0;5.433,11.9925,0;5.866,12.7425,0;1.299,5.2604,0;5.4821,11.1755,0;4.6651,8.6264,0;2.116,7.8094,0;

Duplicates CHEMBL5185247_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185247_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185247_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185247_p0.sdf

Formula	C₄₀H₅₁N₇O₇
MW	741.89
InChIKey	OVSQQEPLIMXLFJ-OONOFJGVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	54
Number_Rings	4
Number_Bonds	108
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	1.59
logP	3.9952
PSA	215.05
MR	205.533
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.67379
PM7_Total_Energy_ev	-8974.56529
PM7_Electronic_Energy_ev	-96061.89391
PM7_Dipole_Debye	2.27061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-0.087
PM7_COSMO_Area_square_ang	756.21
PM7_COSMO_Volue_cubic_ang	924.2
PM7_Electron_Affinity_ev	0.087
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	8.834
PM7_Global_Hardness_ev	4.417
PM7_Global_Softness_ev	0.22639800769753227
PM7_Chemical_Potential_ev	-4.504
PM7_Electronigativity_ev	4.504
PM7_Back_Donation_Energy_ev	-1.10425
PM7_Electrophilicity_ev	2.296356803260131
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-2-[[(1~{S})-2-[[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-2-[3-[4-(2-benzylphenoxy)-1-piperidyl]propanoylamino]butanediamide
SMILES	c1ccc(cc1)Cc2ccccc2OC3CCN(CC3)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc4ccccc4)C)C)CC(=O)N
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)Cc1ccccc1)C)C)CC(=O)N)CCN1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1
InChI	1/C40H51N7O7/c1-26(38(51)43-27(2)39(52)46-32(37(42)50)24-29-13-7-4-8-14-29)44-40(53)33(25-35(41)48)45-36(49)19-22-47-20-17-31(18-21-47)54-34-16-10-9-15-30(34)23-28-11-5-3-6-12-28/h3-16,26-27,31-33H,17-25H2,1-2H3,(H2,41,48)(H2,42,50)(H,43,51)(H,44,53)(H,45,49)(H,46,52)/f/h43-46H,41-42H2
InChI_3D	1S/C40H51N7O7/c1-26(38(51)43-27(2)39(52)46-32(37(42)50)24-29-13-7-4-8-14-29)44-40(53)33(25-35(41)48)45-36(49)19-22-47-20-17-31(18-21-47)54-34-16-10-9-15-30(34)23-28-11-5-3-6-12-28/h3-16,26-27,31-33H,17-25H2,1-2H3,(H2,41,48)(H2,42,50)(H,43,51)(H,44,53)(H,45,49)(H,46,52)/t26-,27-,32+,33-/m0/s1
AuxInfo	1/1/N:31,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,35,27,28,36,32,33,34,39,38,15,16,17,29,37,40,18,19,20,21,23,22,24,42,43,46,47,44,45,41,48,49,50,52,51,53,54/E:(5,6)(7,8)(11,12)(13,14)(17,18)(20,21)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;;;;;s25;s26;s25s26;;;s15s17;s16;s19;s20;s35;s21s33;s22s30;s23s31;s24s34;s27s28s36;s19;s21;s20s40;s22s37;s23s38;s24s39;d19;d20;d21;d22;d23;d24;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s42;s42;s43;s43;s44;s45;s46;s47;/rC:5.3736,-2.3745,0;10.7425,10.7425,0;5.0306,-3.3139,0;4.736,-1.6041,0;10.245,9.875,0;10.245,11.61,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;9.2397,9.875,0;9.2398,11.61,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;8.732,10.7425,0;1.4214,-3.0554,0;.7807,-2.281,0;-1.134,6.5104,0;0,5.0104,0;6.7321,11.7425,0;5.2321,9.8764,0;3.366,8.3764,0;1.866,6.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.2321,9.8764,0;3.366,6.3764,0;2.4069,-2.8856,0;7.7321,10.7425,0;-.134,6.5104,0;0,4.0104,0;0,3.0104,0;6.7321,10.7425,0;4.2321,9.8764,0;3.366,7.3764,0;.866,6.5104,0;0,2.0104,0;-1.634,7.3764,0;5.866,12.2425,0;.866,5.5104,0;5.7321,10.7425,0;4.2321,8.8764,0;2.366,7.3764,0;-1.634,5.6444,0;-.866,5.5104,0;7.5981,12.2425,0;5.7321,9.0104,0;2.5,8.8764,0;2.366,5.6444,0;1.1236,-1.3417,0;5.8664,-2.2896,0;11.2425,10.7425,0;5.3511,-3.6977,0;4.9096,-1.1352,0;10.4956,9.4423,0;10.4956,12.0426,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;8.991,9.4412,0;8.991,12.0437,0;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;3.2321,9.3764,0;3.2321,10.3764,0;2.7321,9.8764,0;2.866,6.3764,0;3.866,6.3764,0;3.366,5.8764,0;2.4918,-3.3784,0;2.322,-2.3929,0;7.7321,10.2425,0;7.7321,11.2425,0;-.134,7.0104,0;-.134,6.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;6.7321,10.2425,0;4.2321,10.3764,0;3.866,7.3764,0;.866,7.0104,0;-1.384,7.8094,0;-2.134,7.3764,0;5.433,11.9925,0;5.866,12.7425,0;1.299,5.2604,0;5.4821,11.1755,0;4.6651,8.6264,0;2.116,7.8094,0;
Duplicates	CHEMBL5185247_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185247_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185247_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185247_p0.sdf