CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177829_p7 (94080)

Formula C₃₅H₄₇N₁₀O₇

MW 719.82

InChIKey CCANVONJZOLPKG-OOMXUDJONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 100

Number_Heavy_Atoms 52

Number_Rings 4

Number_Bonds 103

Rotat_Bonds 24

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 17

HB_Donor 9

HB_Acceptor 8

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -2.55

logP 1.0627

PSA 297.35

MR 195.585

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.33692

PM7_Total_Energy_ev -8857.58294

PM7_Electronic_Energy_ev -108429.7634

PM7_Dipole_Debye 22.38302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.72

PM7_LUMO_Energy_ev -2.765

PM7_COSMO_Area_square_ang 639.73

PM7_COSMO_Volue_cubic_ang 862.38

PM7_Electron_Affinity_ev 2.765

PM7_Ionization_Energy_ev 10.72

PM7_Energy_Gap_ev 7.955

PM7_Global_Hardness_ev 3.9775

PM7_Global_Softness_ev 0.251414204902577

PM7_Chemical_Potential_ev -6.7425

PM7_Electronigativity_ev 6.7425

PM7_Back_Donation_Energy_ev -0.994375

PM7_Electrophilicity_ev 5.714809082338152

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-[[(2~{R})-1-[(2~{S})-2-[[(2~{R})-2-azaniumyl-5-(diaminomethyleneammonio)pentanoyl]amino]-3-(1~{H}-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoate

SMILES c1ccc(cc1)CC(C(=O)[O-])NC(=O)C(Cc2ccc(cc2)O)NC(=O)C3CCCN3C(=O)C(Cc4cnc[nH]4)NC(=O)C(CCC[NH+]=C(N)N)[NH3+]

Canonical_SMILES NC(=[NH]CCC[C@H](C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccc(cc1)O)Cc1[nH]cnc1)[NH3+])N

InChI 1/C35H46N10O7/c36-25(8-4-14-40-35(37)38)30(47)43-27(18-23-19-39-20-41-23)33(50)45-15-5-9-29(45)32(49)42-26(16-22-10-12-24(46)13-11-22)31(48)44-28(34(51)52)17-21-6-2-1-3-7-21/h1-3,6-7,10-13,19-20,25-29,46H,4-5,8-9,14-18,36H2,(H,39,41)(H,42,49)(H,43,47)(H,44,48)(H,51,52)(H4,37,38,40)/p+1/fC35H47N10O7/h36,40-44H,37-38H2/q+1

InChI_3D 1S/C35H47N10O7/c36-25(8-4-14-40-35(37)38)30(47)43-27(18-23-19-39-20-41-23)33(50)45-15-5-9-29(45)32(49)42-26(16-22-10-12-24(46)13-11-22)31(48)44-28(34(51)52)17-21-6-2-1-3-7-21/h1-3,6-7,10-13,19-20,25-29,40,46H,4-5,8-9,14-18,36-38H2,(H,39,41)(H,42,49)(H,43,47)(H,44,48)(H,51,52)/p+1/t25-,26-,27+,28+,29-/m1/s1

AuxInfo 1/1/N:1,2,3,29,22,4,5,30,23,6,7,8,9,31,24,26,27,28,10,11,12,13,15,14,33,34,32,35,25,18,19,16,17,20,21,42,40,41,36,37,38,43,44,45,39,51,48,49,46,47,50,52/E:(2,3)(6,7)(10,11)(12,13)(37,38)(51,52)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNN+NNNOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;s6d7;s8d9;d10;;;;;;;;s22;s22;s16s23;s13;s12;s15;;s29;s29;s17s28;s18s30;s19s26;s20s27;s10d11;d21s31;s11s15;s17s24s25;s21;s21;s33;s16s34;s18s32;s19s35;d16;d17;d18;d19;d20;s14;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s38;s40;s40;s41;s41;s42;s42;s43;s44;s45;s51;s37;s42;/rC:-3.6651,-6.6559,0;-2.9186,-5.9905,0;-4.6164,-6.3475,0;-3.1254,-5.0068,0;-4.8233,-5.3638,0;.3552,-1.5822,0;-.1846,-3.2311,0;1.3105,-1.8949,0;.7707,-3.5438,0;;1.3131,.9519,0;-4.0788,-4.6885,0;-.3875,-2.2519,0;1.5231,-2.8773,0;-.3065,.9519,0;-3.3574,.2987,0;-3.8734,2.1093,0;-1.6355,2.9602,0;-3.9514,-1.0852,0;-5.4689,-2.937,0;-5.3399,6.124,0;-6.6557,.2795,0;-5.9864,-.4655,0;-6.1525,1.1436,0;-5.07,-.0614,0;-2.0507,-1.7074,0;-4.2845,-3.7099,0;-1.9711,1.492,0;-3.2292,4.5286,0;-2.278,4.22,0;-4.1804,4.8373,0;-2.9222,1.8007,0;-1.3269,3.9113,0;-3.0011,-1.3963,0;-4.4903,-2.7313,0;1.0014,0,0;-5.1316,5.1459,0;.5007,1.5426,0;-5.1735,.9379,0;-4.597,6.7934,0;-6.291,6.4326,0;-.3757,3.6027,0;-2.6899,-.4459,0;-2.6136,2.7519,0;-4.696,-1.7527,0;-3.0463,1.2491,0;-4.0817,3.0874,0;-.9661,2.2173,0;-4.1572,-.1066,0;-5.78,-3.8874,0;2.4735,-3.1885,0;-6.1364,-2.1924,0;-3.5623,-7.1452,0;-2.4436,-6.1468,0;-4.9883,-6.6818,0;-2.7521,-4.6742,0;-5.2989,-5.2097,0;.2516,-1.0931,0;-.5574,-3.5643,0;1.6818,-1.5601,0;.8721,-4.0334,0;-.2944,-.4041,0;1.7888,1.1058,0;-6.991,-.0914,0;-7.0593,.5746,0;-5.7376,-.8992,0;-6.3915,-.7586,0;-6.6089,1.3478,0;-5.9981,1.6192,0;-4.9168,-.5374,0;-2.2062,-2.1826,0;-1.8951,-1.2322,0;-3.7952,-3.607,0;-4.7738,-3.8128,0;-2.1254,1.0165,0;-1.8167,1.9676,0;-3.3835,4.053,0;-3.0749,5.0042,0;-2.1237,4.6956,0;-2.4324,3.7444,0;-4.3347,4.3617,0;-4.0261,5.3129,0;-3.0766,1.3251,0;-1.1725,4.3869,0;-3.1566,-1.8715,0;-4.001,-2.6284,0;.4999,2.0426,0;-4.1214,6.6391,0;-4.7011,7.2824,0;-6.3952,6.9217,0;-6.6625,6.0979,0;-.2214,4.0783,0;-.53,3.1271,0;-2.2006,-.3431,0;-2.9483,3.1233,0;-5.1712,-1.5971,0;2.8458,-2.8547,0;-5.503,4.8112,0;.0999,3.4484,0;

Duplicates ChEBI177829_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177829_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177829_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177829_p7.sdf

Formula	C₃₅H₄₇N₁₀O₇
MW	719.82
InChIKey	CCANVONJZOLPKG-OOMXUDJONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	100
Number_Heavy_Atoms	52
Number_Rings	4
Number_Bonds	103
Rotat_Bonds	24
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	17
HB_Donor	9
HB_Acceptor	8
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-2.55
logP	1.0627
PSA	297.35
MR	195.585
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.33692
PM7_Total_Energy_ev	-8857.58294
PM7_Electronic_Energy_ev	-108429.7634
PM7_Dipole_Debye	22.38302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.72
PM7_LUMO_Energy_ev	-2.765
PM7_COSMO_Area_square_ang	639.73
PM7_COSMO_Volue_cubic_ang	862.38
PM7_Electron_Affinity_ev	2.765
PM7_Ionization_Energy_ev	10.72
PM7_Energy_Gap_ev	7.955
PM7_Global_Hardness_ev	3.9775
PM7_Global_Softness_ev	0.251414204902577
PM7_Chemical_Potential_ev	-6.7425
PM7_Electronigativity_ev	6.7425
PM7_Back_Donation_Energy_ev	-0.994375
PM7_Electrophilicity_ev	5.714809082338152
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[(2~{R})-1-[(2~{S})-2-[[(2~{R})-2-azaniumyl-5-(diaminomethyleneammonio)pentanoyl]amino]-3-(1~{H}-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)[O-])NC(=O)C(Cc2ccc(cc2)O)NC(=O)C3CCCN3C(=O)C(Cc4cnc[nH]4)NC(=O)C(CCC[NH+]=C(N)N)[NH3+]
Canonical_SMILES	NC(=[NH]CCC[C@H](C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccc(cc1)O)Cc1[nH]cnc1)[NH3+])N
InChI	1/C35H46N10O7/c36-25(8-4-14-40-35(37)38)30(47)43-27(18-23-19-39-20-41-23)33(50)45-15-5-9-29(45)32(49)42-26(16-22-10-12-24(46)13-11-22)31(48)44-28(34(51)52)17-21-6-2-1-3-7-21/h1-3,6-7,10-13,19-20,25-29,46H,4-5,8-9,14-18,36H2,(H,39,41)(H,42,49)(H,43,47)(H,44,48)(H,51,52)(H4,37,38,40)/p+1/fC35H47N10O7/h36,40-44H,37-38H2/q+1
InChI_3D	1S/C35H47N10O7/c36-25(8-4-14-40-35(37)38)30(47)43-27(18-23-19-39-20-41-23)33(50)45-15-5-9-29(45)32(49)42-26(16-22-10-12-24(46)13-11-22)31(48)44-28(34(51)52)17-21-6-2-1-3-7-21/h1-3,6-7,10-13,19-20,25-29,40,46H,4-5,8-9,14-18,36-38H2,(H,39,41)(H,42,49)(H,43,47)(H,44,48)(H,51,52)/p+1/t25-,26-,27+,28+,29-/m1/s1
AuxInfo	1/1/N:1,2,3,29,22,4,5,30,23,6,7,8,9,31,24,26,27,28,10,11,12,13,15,14,33,34,32,35,25,18,19,16,17,20,21,42,40,41,36,37,38,43,44,45,39,51,48,49,46,47,50,52/E:(2,3)(6,7)(10,11)(12,13)(37,38)(51,52)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNN+NNNOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;s6d7;s8d9;d10;;;;;;;;s22;s22;s16s23;s13;s12;s15;;s29;s29;s17s28;s18s30;s19s26;s20s27;s10d11;d21s31;s11s15;s17s24s25;s21;s21;s33;s16s34;s18s32;s19s35;d16;d17;d18;d19;d20;s14;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s38;s40;s40;s41;s41;s42;s42;s43;s44;s45;s51;s37;s42;/rC:-3.6651,-6.6559,0;-2.9186,-5.9905,0;-4.6164,-6.3475,0;-3.1254,-5.0068,0;-4.8233,-5.3638,0;.3552,-1.5822,0;-.1846,-3.2311,0;1.3105,-1.8949,0;.7707,-3.5438,0;;1.3131,.9519,0;-4.0788,-4.6885,0;-.3875,-2.2519,0;1.5231,-2.8773,0;-.3065,.9519,0;-3.3574,.2987,0;-3.8734,2.1093,0;-1.6355,2.9602,0;-3.9514,-1.0852,0;-5.4689,-2.937,0;-5.3399,6.124,0;-6.6557,.2795,0;-5.9864,-.4655,0;-6.1525,1.1436,0;-5.07,-.0614,0;-2.0507,-1.7074,0;-4.2845,-3.7099,0;-1.9711,1.492,0;-3.2292,4.5286,0;-2.278,4.22,0;-4.1804,4.8373,0;-2.9222,1.8007,0;-1.3269,3.9113,0;-3.0011,-1.3963,0;-4.4903,-2.7313,0;1.0014,0,0;-5.1316,5.1459,0;.5007,1.5426,0;-5.1735,.9379,0;-4.597,6.7934,0;-6.291,6.4326,0;-.3757,3.6027,0;-2.6899,-.4459,0;-2.6136,2.7519,0;-4.696,-1.7527,0;-3.0463,1.2491,0;-4.0817,3.0874,0;-.9661,2.2173,0;-4.1572,-.1066,0;-5.78,-3.8874,0;2.4735,-3.1885,0;-6.1364,-2.1924,0;-3.5623,-7.1452,0;-2.4436,-6.1468,0;-4.9883,-6.6818,0;-2.7521,-4.6742,0;-5.2989,-5.2097,0;.2516,-1.0931,0;-.5574,-3.5643,0;1.6818,-1.5601,0;.8721,-4.0334,0;-.2944,-.4041,0;1.7888,1.1058,0;-6.991,-.0914,0;-7.0593,.5746,0;-5.7376,-.8992,0;-6.3915,-.7586,0;-6.6089,1.3478,0;-5.9981,1.6192,0;-4.9168,-.5374,0;-2.2062,-2.1826,0;-1.8951,-1.2322,0;-3.7952,-3.607,0;-4.7738,-3.8128,0;-2.1254,1.0165,0;-1.8167,1.9676,0;-3.3835,4.053,0;-3.0749,5.0042,0;-2.1237,4.6956,0;-2.4324,3.7444,0;-4.3347,4.3617,0;-4.0261,5.3129,0;-3.0766,1.3251,0;-1.1725,4.3869,0;-3.1566,-1.8715,0;-4.001,-2.6284,0;.4999,2.0426,0;-4.1214,6.6391,0;-4.7011,7.2824,0;-6.3952,6.9217,0;-6.6625,6.0979,0;-.2214,4.0783,0;-.53,3.1271,0;-2.2006,-.3431,0;-2.9483,3.1233,0;-5.1712,-1.5971,0;2.8458,-2.8547,0;-5.503,4.8112,0;.0999,3.4484,0;
Duplicates	ChEBI177829_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177829_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177829_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177829_p7.sdf