CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188589_p7 (2530573)

Formula C₄₀H₅₃N₆O₇

MW 729.89

InChIKey UBEKEJRTUMLGFO-FZDHQAFWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 106

Number_Heavy_Atoms 53

Number_Rings 4

Number_Bonds 109

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 2.47

logP 3.8736

PSA 193.39

MR 204.75

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.27616

PM7_Total_Energy_ev -8808.52457

PM7_Electronic_Energy_ev -100182.12463

PM7_Dipole_Debye 14.63811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.06

PM7_LUMO_Energy_ev -3.652

PM7_COSMO_Area_square_ang 701.04

PM7_COSMO_Volue_cubic_ang 928.34

PM7_Electron_Affinity_ev 3.652

PM7_Ionization_Energy_ev 11.06

PM7_Energy_Gap_ev 7.408

PM7_Global_Hardness_ev 3.704

PM7_Global_Softness_ev 0.26997840172786175

PM7_Chemical_Potential_ev -7.356

PM7_Electronigativity_ev 7.356

PM7_Back_Donation_Energy_ev -0.926

PM7_Electrophilicity_ev 7.3043650107991365

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)piperidin-1-ium-1-yl]propanoylamino]-3-methyl-butanamide

SMILES c1ccc(cc1)Cc2ccccc2OC3CC[NH+](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)CC[N@@H+]1CC[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)/p+1/fC40H53N6O7/h42-46H,41H2/q+1

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)/p+1/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:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;/rC:5.3736,-2.3745,0;4.7476,13.7106,0;5.0306,-3.3139,0;4.736,-1.6041,0;3.7626,13.5379,0;5.3942,12.9477,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;3.4207,12.5926,0;5.0522,12.0024,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;4.0638,11.8201,0;1.4214,-3.0554,0;.7807,-2.281,0;-2.4161,4.8783,0;2.0588,8.8234,0;4.3238,9.5992,0;.394,6.7671,0;-1.9554,7.2278,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.1293,6.7039,0;-4.0088,8.113,0;2.4069,-2.8856,0;3.7236,10.8797,0;-1.7718,4.1135,0;1.7186,7.883,0;-1.1275,3.3488,0;-.8946,8.2967,0;3.3834,9.9394,0;-.2503,7.5319,0;-2.7202,6.5835,0;-3.3645,7.3482,0;0,2.0104,0;4.4994,8.6147,0;1.3785,6.9427,0;-2.0759,5.8187,0;3.0433,8.999,0;-1.0151,6.8876,0;-3.4006,4.7027,0;1.4145,9.5882,0;5.0886,10.2435,0;.0538,5.8267,0;-2.131,8.2122,0;-1.5389,9.0614,0;1.1236,-1.3417,0;5.8664,-2.2896,0;4.9177,14.1808,0;5.3511,-3.6977,0;4.9096,-1.1352,0;3.4411,13.9207,0;5.8863,13.0362,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;2.9282,12.5063,0;5.3755,11.621,0;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;-4.4514,7.0863,0;-3.8071,6.3216,0;-4.5117,6.3818,0;-3.6264,8.4352,0;-4.3912,7.7909,0;-4.331,8.4954,0;2.4918,-3.3784,0;2.322,-2.3929,0;3.2534,11.0498,0;4.1938,10.7096,0;-1.3894,4.4357,0;-2.1542,3.7914,0;2.1888,7.713,0;1.2484,8.0531,0;-.7451,3.6709,0;-1.5099,3.0266,0;-.5122,8.6188,0;-1.277,7.9745,0;2.9132,10.1094,0;.1321,7.854,0;-3.1026,6.2613,0;-2.9821,7.6704,0;4.117,8.2926,0;4.9696,8.4446,0;1.7006,6.5603,0;-1.5837,5.9065,0;3.3654,8.6166,0;-.9273,6.3954,0;-1.3688,9.5316,0;.3221,2.3928,0;

Duplicates CHEMBL5188589_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188589_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188589_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188589_p7.sdf

Formula	C₄₀H₅₃N₆O₇
MW	729.89
InChIKey	UBEKEJRTUMLGFO-FZDHQAFWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	106
Number_Heavy_Atoms	53
Number_Rings	4
Number_Bonds	109
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	2.47
logP	3.8736
PSA	193.39
MR	204.75
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.27616
PM7_Total_Energy_ev	-8808.52457
PM7_Electronic_Energy_ev	-100182.12463
PM7_Dipole_Debye	14.63811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.06
PM7_LUMO_Energy_ev	-3.652
PM7_COSMO_Area_square_ang	701.04
PM7_COSMO_Volue_cubic_ang	928.34
PM7_Electron_Affinity_ev	3.652
PM7_Ionization_Energy_ev	11.06
PM7_Energy_Gap_ev	7.408
PM7_Global_Hardness_ev	3.704
PM7_Global_Softness_ev	0.26997840172786175
PM7_Chemical_Potential_ev	-7.356
PM7_Electronigativity_ev	7.356
PM7_Back_Donation_Energy_ev	-0.926
PM7_Electrophilicity_ev	7.3043650107991365
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)piperidin-1-ium-1-yl]propanoylamino]-3-methyl-butanamide
SMILES	c1ccc(cc1)Cc2ccccc2OC3CC[NH+](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)CC[N@@H+]1CC[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)/p+1/fC40H53N6O7/h42-46H,41H2/q+1
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)/p+1/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:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;/rC:5.3736,-2.3745,0;4.7476,13.7106,0;5.0306,-3.3139,0;4.736,-1.6041,0;3.7626,13.5379,0;5.3942,12.9477,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;3.4207,12.5926,0;5.0522,12.0024,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;4.0638,11.8201,0;1.4214,-3.0554,0;.7807,-2.281,0;-2.4161,4.8783,0;2.0588,8.8234,0;4.3238,9.5992,0;.394,6.7671,0;-1.9554,7.2278,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.1293,6.7039,0;-4.0088,8.113,0;2.4069,-2.8856,0;3.7236,10.8797,0;-1.7718,4.1135,0;1.7186,7.883,0;-1.1275,3.3488,0;-.8946,8.2967,0;3.3834,9.9394,0;-.2503,7.5319,0;-2.7202,6.5835,0;-3.3645,7.3482,0;0,2.0104,0;4.4994,8.6147,0;1.3785,6.9427,0;-2.0759,5.8187,0;3.0433,8.999,0;-1.0151,6.8876,0;-3.4006,4.7027,0;1.4145,9.5882,0;5.0886,10.2435,0;.0538,5.8267,0;-2.131,8.2122,0;-1.5389,9.0614,0;1.1236,-1.3417,0;5.8664,-2.2896,0;4.9177,14.1808,0;5.3511,-3.6977,0;4.9096,-1.1352,0;3.4411,13.9207,0;5.8863,13.0362,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;2.9282,12.5063,0;5.3755,11.621,0;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;-4.4514,7.0863,0;-3.8071,6.3216,0;-4.5117,6.3818,0;-3.6264,8.4352,0;-4.3912,7.7909,0;-4.331,8.4954,0;2.4918,-3.3784,0;2.322,-2.3929,0;3.2534,11.0498,0;4.1938,10.7096,0;-1.3894,4.4357,0;-2.1542,3.7914,0;2.1888,7.713,0;1.2484,8.0531,0;-.7451,3.6709,0;-1.5099,3.0266,0;-.5122,8.6188,0;-1.277,7.9745,0;2.9132,10.1094,0;.1321,7.854,0;-3.1026,6.2613,0;-2.9821,7.6704,0;4.117,8.2926,0;4.9696,8.4446,0;1.7006,6.5603,0;-1.5837,5.9065,0;3.3654,8.6166,0;-.9273,6.3954,0;-1.3688,9.5316,0;.3221,2.3928,0;
Duplicates	CHEMBL5188589_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188589_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188589_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188589_p7.sdf