CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192678_p7 (2535095)

Formula C₄₂H₅₄N₆O₉

MW 786.92

InChIKey ROWGQEGFUGBKIY-ATFCHXOGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 57

Number_Rings 4

Number_Bonds 115

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 2.24

logP 3.7169

PSA 230.69

MR 216.136

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.99414

PM7_Total_Energy_ev -9663.54637

PM7_Electronic_Energy_ev -121865.44164

PM7_Dipole_Debye 18.99762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -1.293

PM7_COSMO_Area_square_ang 708.47

PM7_COSMO_Volue_cubic_ang 972.14

PM7_Electron_Affinity_ev 1.293

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 7.654

PM7_Global_Hardness_ev 3.827

PM7_Global_Softness_ev 0.26130128037627387

PM7_Chemical_Potential_ev -5.12

PM7_Electronigativity_ev 5.12

PM7_Back_Donation_Energy_ev -0.95675

PM7_Electrophilicity_ev 3.4249281421478965

OPENEYE_Name (3~{S})-4-[[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2~{S})-2-[[(2~{S})-2-[3-[4-(2-benzylphenoxy)piperidin-1-ium-1-yl]propanoylamino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-butanoate

SMILES c1ccc(cc1)Cc2ccccc2OC3CC[NH+](CC3)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc4ccccc4)CC(=O)[O-])CO)C(C)C

Canonical_SMILES OC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CC[N@@H+]1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1

InChI 1/C42H54N6O9/c1-27(2)38(47-36(50)19-22-48-20-17-31(18-21-48)57-35-16-10-9-15-30(35)23-28-11-5-3-6-12-28)42(56)46-34(26-49)41(55)45-33(25-37(51)52)40(54)44-32(39(43)53)24-29-13-7-4-8-14-29/h3-16,27,31-34,38,49H,17-26H2,1-2H3,(H2,43,53)(H,44,54)(H,45,55)(H,46,56)(H,47,50)(H,51,52)/f/h44-48H,43H2

InChI_3D 1S/C42H54N6O9/c1-27(2)38(47-36(50)19-22-48-20-17-31(18-21-48)57-35-16-10-9-15-30(35)23-28-11-5-3-6-12-28)42(56)46-34(26-49)41(55)45-33(25-37(51)52)40(54)44-32(39(43)53)24-29-13-7-4-8-14-29/h3-16,27,31-34,38,49H,17-26H2,1-2H3,(H2,43,53)(H,44,54)(H,45,55)(H,46,56)(H,47,50)(H,51,52)/p+1/t32-,33+,34+,38+/m1/s1

AuxInfo 1/1/N:30,31,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,34,27,28,36,32,33,35,37,42,15,16,17,29,38,39,40,18,19,24,41,20,21,22,23,44,46,47,48,45,43,56,49,54,55,50,51,52,53,57/E:(1,2)(5,6)(7,8)(11,12)(13,14)(17,18)(20,21)(51,52)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;;;;;s25;s26;s25s26;;;s15s17;s16;s19;s24;s34;;s20s33;s21s35;s22s37;s23;s30s31s41;s27s28s36;s20;s19s41;s21s38;s22s39;s23s40;d19;d20;d21;d22;d23;d24;s24;s37;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;s37;s38;s39;s40;s41;s42;s44;s44;s45;s46;s47;s48;s56;s43;/rC:5.3736,-2.3745,0;-7.6548,10.0965,0;5.0306,-3.3139,0;4.736,-1.6041,0;-7.8332,11.0805,0;-6.7154,9.7536,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;-7.0645,11.7282,0;-5.9466,10.4013,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;-6.1173,11.3918,0;1.4214,-3.0554,0;.7807,-2.281,0;-2.4161,4.8783,0;-5.232,13.4452,0;-2.959,12.0912,0;-2.0105,9.6213,0;-1.9554,7.2278,0;-.7851,12.615,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.1293,6.7039,0;-4.2498,5.2949,0;2.4069,-2.8856,0;-5.3525,12.0361,0;-1.7718,4.1135,0;-1.5499,11.9707,0;-1.1275,3.3488,0;-.722,8.0917,0;-4.5877,12.6804,0;-2.3147,11.3264,0;-1.3663,8.8565,0;-2.7202,6.5835,0;-3.485,5.9392,0;0,2.0104,0;-4.8918,14.3855,0;-2.0759,5.8187,0;-3.9434,11.9156,0;-1.6704,10.5617,0;-2.131,8.2122,0;-3.4006,4.7027,0;-6.2165,13.2696,0;-2.6188,13.0316,0;-2.995,9.4457,0;-1.0151,6.8876,0;.1553,12.2749,0;-.9607,13.5995,0;-.0777,7.327,0;1.1236,-1.3417,0;5.8664,-2.2896,0;-8.0372,9.7744,0;5.3511,-3.6977,0;4.9096,-1.1352,0;-8.3037,11.2499,0;-6.6283,9.2613,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;-7.1537,12.2201,0;-5.477,10.2298,0;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;-3.7469,7.0261,0;-4.5117,6.3818,0;-4.4514,7.0863,0;-4.5719,5.6773,0;-3.9276,4.9125,0;-4.6322,4.9727,0;2.4918,-3.3784,0;2.322,-2.3929,0;-5.6746,12.4185,0;-5.0303,11.6537,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-1.2277,11.5883,0;-1.872,12.3531,0;-.7451,3.6709,0;-1.5099,3.0266,0;-.3396,8.4139,0;-1.1043,7.7696,0;-4.2053,13.0026,0;-2.6971,11.0043,0;-.9839,9.1787,0;-3.0424,6.9659,0;-3.1629,5.5568,0;-4.3996,14.4733,0;-5.214,14.7679,0;-1.5837,5.9065,0;-4.1135,11.4454,0;-1.1781,10.6494,0;-2.6012,8.3823,0;.4146,7.4147,0;.3221,2.3928,0;

Duplicates CHEMBL5192678_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192678_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192678_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192678_p7.sdf

Formula	C₄₂H₅₄N₆O₉
MW	786.92
InChIKey	ROWGQEGFUGBKIY-ATFCHXOGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	57
Number_Rings	4
Number_Bonds	115
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	2.24
logP	3.7169
PSA	230.69
MR	216.136
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.99414
PM7_Total_Energy_ev	-9663.54637
PM7_Electronic_Energy_ev	-121865.44164
PM7_Dipole_Debye	18.99762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-1.293
PM7_COSMO_Area_square_ang	708.47
PM7_COSMO_Volue_cubic_ang	972.14
PM7_Electron_Affinity_ev	1.293
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	7.654
PM7_Global_Hardness_ev	3.827
PM7_Global_Softness_ev	0.26130128037627387
PM7_Chemical_Potential_ev	-5.12
PM7_Electronigativity_ev	5.12
PM7_Back_Donation_Energy_ev	-0.95675
PM7_Electrophilicity_ev	3.4249281421478965
OPENEYE_Name	(3~{S})-4-[[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2~{S})-2-[[(2~{S})-2-[3-[4-(2-benzylphenoxy)piperidin-1-ium-1-yl]propanoylamino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-butanoate
SMILES	c1ccc(cc1)Cc2ccccc2OC3CC[NH+](CC3)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc4ccccc4)CC(=O)[O-])CO)C(C)C
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CC[N@@H+]1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1
InChI	1/C42H54N6O9/c1-27(2)38(47-36(50)19-22-48-20-17-31(18-21-48)57-35-16-10-9-15-30(35)23-28-11-5-3-6-12-28)42(56)46-34(26-49)41(55)45-33(25-37(51)52)40(54)44-32(39(43)53)24-29-13-7-4-8-14-29/h3-16,27,31-34,38,49H,17-26H2,1-2H3,(H2,43,53)(H,44,54)(H,45,55)(H,46,56)(H,47,50)(H,51,52)/f/h44-48H,43H2
InChI_3D	1S/C42H54N6O9/c1-27(2)38(47-36(50)19-22-48-20-17-31(18-21-48)57-35-16-10-9-15-30(35)23-28-11-5-3-6-12-28)42(56)46-34(26-49)41(55)45-33(25-37(51)52)40(54)44-32(39(43)53)24-29-13-7-4-8-14-29/h3-16,27,31-34,38,49H,17-26H2,1-2H3,(H2,43,53)(H,44,54)(H,45,55)(H,46,56)(H,47,50)(H,51,52)/p+1/t32-,33+,34+,38+/m1/s1
AuxInfo	1/1/N:30,31,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,34,27,28,36,32,33,35,37,42,15,16,17,29,38,39,40,18,19,24,41,20,21,22,23,44,46,47,48,45,43,56,49,54,55,50,51,52,53,57/E:(1,2)(5,6)(7,8)(11,12)(13,14)(17,18)(20,21)(51,52)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;;;;;s25;s26;s25s26;;;s15s17;s16;s19;s24;s34;;s20s33;s21s35;s22s37;s23;s30s31s41;s27s28s36;s20;s19s41;s21s38;s22s39;s23s40;d19;d20;d21;d22;d23;d24;s24;s37;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;s37;s38;s39;s40;s41;s42;s44;s44;s45;s46;s47;s48;s56;s43;/rC:5.3736,-2.3745,0;-7.6548,10.0965,0;5.0306,-3.3139,0;4.736,-1.6041,0;-7.8332,11.0805,0;-6.7154,9.7536,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;-7.0645,11.7282,0;-5.9466,10.4013,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;-6.1173,11.3918,0;1.4214,-3.0554,0;.7807,-2.281,0;-2.4161,4.8783,0;-5.232,13.4452,0;-2.959,12.0912,0;-2.0105,9.6213,0;-1.9554,7.2278,0;-.7851,12.615,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.1293,6.7039,0;-4.2498,5.2949,0;2.4069,-2.8856,0;-5.3525,12.0361,0;-1.7718,4.1135,0;-1.5499,11.9707,0;-1.1275,3.3488,0;-.722,8.0917,0;-4.5877,12.6804,0;-2.3147,11.3264,0;-1.3663,8.8565,0;-2.7202,6.5835,0;-3.485,5.9392,0;0,2.0104,0;-4.8918,14.3855,0;-2.0759,5.8187,0;-3.9434,11.9156,0;-1.6704,10.5617,0;-2.131,8.2122,0;-3.4006,4.7027,0;-6.2165,13.2696,0;-2.6188,13.0316,0;-2.995,9.4457,0;-1.0151,6.8876,0;.1553,12.2749,0;-.9607,13.5995,0;-.0777,7.327,0;1.1236,-1.3417,0;5.8664,-2.2896,0;-8.0372,9.7744,0;5.3511,-3.6977,0;4.9096,-1.1352,0;-8.3037,11.2499,0;-6.6283,9.2613,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;-7.1537,12.2201,0;-5.477,10.2298,0;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;-3.7469,7.0261,0;-4.5117,6.3818,0;-4.4514,7.0863,0;-4.5719,5.6773,0;-3.9276,4.9125,0;-4.6322,4.9727,0;2.4918,-3.3784,0;2.322,-2.3929,0;-5.6746,12.4185,0;-5.0303,11.6537,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-1.2277,11.5883,0;-1.872,12.3531,0;-.7451,3.6709,0;-1.5099,3.0266,0;-.3396,8.4139,0;-1.1043,7.7696,0;-4.2053,13.0026,0;-2.6971,11.0043,0;-.9839,9.1787,0;-3.0424,6.9659,0;-3.1629,5.5568,0;-4.3996,14.4733,0;-5.214,14.7679,0;-1.5837,5.9065,0;-4.1135,11.4454,0;-1.1781,10.6494,0;-2.6012,8.3823,0;.4146,7.4147,0;.3221,2.3928,0;
Duplicates	CHEMBL5192678_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192678_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192678_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192678_p7.sdf