CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177829_p0 (94079)

Formula C₃₅H₄₆N₁₀O₇

MW 718.81

InChIKey CCANVONJZOLPKG-OMDTUQPTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 52

Number_Rings 4

Number_Bonds 101

Rotat_Bonds 24

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 17

HB_Donor 9

HB_Acceptor 8

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -3.26

logP 2.2656

PSA 284.24

MR 193.365

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.62871

PM7_Total_Energy_ev -8850.20882

PM7_Electronic_Energy_ev -106405.87936

PM7_Dipole_Debye 8.77556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev 0.163

PM7_COSMO_Area_square_ang 631.09

PM7_COSMO_Volue_cubic_ang 871.57

PM7_Electron_Affinity_ev -0.163

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 9.084

PM7_Global_Hardness_ev 4.542

PM7_Global_Softness_ev 0.22016732716864817

PM7_Chemical_Potential_ev -4.379

PM7_Electronigativity_ev 4.379

PM7_Back_Donation_Energy_ev -1.1355

PM7_Electrophilicity_ev 2.110924812857772

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

SMILES c1ccc(cc1)CC(C(=O)O)NC(=O)C(Cc2ccc(cc2)O)NC(=O)C3CCCN3C(=O)C(Cc4cnc[nH]4)NC(=O)C(CCCN=C(N)N)N

Canonical_SMILES NC(=NCCC[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)N)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)/f/h41-44,51H,37-38H2

InChI_3D 1S/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)/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:1,2,3,29,22,4,5,30,23,6,7,8,9,31,24,26,27,28,10,11,12,13,15,14,33,34,32,35,25,18,19,16,17,20,21,42,40,41,36,37,38,43,44,45,39,51,48,49,46,47,52,50/E:(2,3)(6,7)(10,11)(12,13)(37,38)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s52;/rC:-.2815,10.6595,0;.392,9.9203,0;-1.2597,10.4515,0;.0842,8.9634,0;-1.5674,9.4946,0;2.4575,5.038,0;2.0917,6.734,0;3.4401,5.2499,0;3.0743,6.9459,0;;1.3131,.9519,0;-.8971,8.7457,0;1.7883,5.7811,0;3.7535,6.2049,0;-.3065,.9519,0;-.6971,3.7106,0;-1.9002,2.5204,0;-3.4956,.4097,0;-1.1443,5.1486,0;-2.4614,7.1479,0;-8.3518,.0237,0;-3.9755,4.0718,0;-3.2326,4.7434,0;-3.5647,3.1602,0;-2.363,4.2464,0;.8108,5.5702,0;-1.2032,7.7937,0;-1.2577,1.2606,0;-5.7066,.0759,0;-4.7554,-.2328,0;-6.6577,.3845,0;-2.2089,1.5692,0;-3.8042,-.5414,0;-.1667,5.3594,0;-1.5094,6.8417,0;1.0014,0,0;-7.6089,.6932,0;.5007,1.5426,0;-2.5696,3.2633,0;-9.303,.3324,0;-8.1435,-.9543,0;-4.1129,-1.4926,0;.0441,4.3819,0;-2.5175,.618,0;-1.8156,5.8897,0;-.4862,2.733,0;-.9221,2.7287,0;-4.165,1.1526,0;-1.4504,4.1966,0;-2.6722,8.1254,0;4.731,6.4157,0;-3.2025,6.4766,0;-.1284,11.1355,0;.8806,10.0264,0;-1.5948,10.8226,0;.421,8.5938,0;-2.0565,9.3906,0;2.3037,4.5622,0;1.7555,7.104,0;3.7747,4.8783,0;3.226,7.4223,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.2706,4.4755,0;-4.4076,3.8203,0;-2.9401,5.1489,0;-3.605,5.077,0;-4.0398,3.0045,0;-3.4605,2.6712,0;-2.1613,4.7039,0;.7054,6.059,0;.9162,5.0815,0;-.7273,7.6406,0;-1.6792,7.9468,0;-1.412,.785,0;-1.1034,1.7361,0;-5.5522,.5515,0;-5.8609,-.3997,0;-4.9097,-.7084,0;-4.6011,.2428,0;-6.5034,.8601,0;-6.8121,-.0911,0;-2.6844,1.7235,0;-3.3286,-.6958,0;-.2722,5.8482,0;-1.0334,6.6886,0;.4999,2.0426,0;-9.4071,.8214,0;-9.6744,-.0023,0;-8.515,-1.289,0;-7.6679,-1.1086,0;-3.7782,-1.8641,0;-4.6019,-1.5968,0;.5201,4.2288,0;-2.1828,.2466,0;-2.3044,5.7843,0;5.0667,6.0452,0;-3.6785,6.6297,0;

Duplicates ChEBI177829_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177829_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177829_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177829_p0.sdf

Formula	C₃₅H₄₆N₁₀O₇
MW	718.81
InChIKey	CCANVONJZOLPKG-OMDTUQPTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	52
Number_Rings	4
Number_Bonds	101
Rotat_Bonds	24
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	17
HB_Donor	9
HB_Acceptor	8
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-3.26
logP	2.2656
PSA	284.24
MR	193.365
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.62871
PM7_Total_Energy_ev	-8850.20882
PM7_Electronic_Energy_ev	-106405.87936
PM7_Dipole_Debye	8.77556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	0.163
PM7_COSMO_Area_square_ang	631.09
PM7_COSMO_Volue_cubic_ang	871.57
PM7_Electron_Affinity_ev	-0.163
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	9.084
PM7_Global_Hardness_ev	4.542
PM7_Global_Softness_ev	0.22016732716864817
PM7_Chemical_Potential_ev	-4.379
PM7_Electronigativity_ev	4.379
PM7_Back_Donation_Energy_ev	-1.1355
PM7_Electrophilicity_ev	2.110924812857772
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[(2~{R})-1-[(2~{S})-2-[[(2~{R})-2-amino-5-guanidino-pentanoyl]amino]-3-(1~{H}-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NC(=O)C(Cc2ccc(cc2)O)NC(=O)C3CCCN3C(=O)C(Cc4cnc[nH]4)NC(=O)C(CCCN=C(N)N)N
Canonical_SMILES	NC(=NCCC[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)N)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)/f/h41-44,51H,37-38H2
InChI_3D	1S/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)/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:1,2,3,29,22,4,5,30,23,6,7,8,9,31,24,26,27,28,10,11,12,13,15,14,33,34,32,35,25,18,19,16,17,20,21,42,40,41,36,37,38,43,44,45,39,51,48,49,46,47,52,50/E:(2,3)(6,7)(10,11)(12,13)(37,38)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s52;/rC:-.2815,10.6595,0;.392,9.9203,0;-1.2597,10.4515,0;.0842,8.9634,0;-1.5674,9.4946,0;2.4575,5.038,0;2.0917,6.734,0;3.4401,5.2499,0;3.0743,6.9459,0;;1.3131,.9519,0;-.8971,8.7457,0;1.7883,5.7811,0;3.7535,6.2049,0;-.3065,.9519,0;-.6971,3.7106,0;-1.9002,2.5204,0;-3.4956,.4097,0;-1.1443,5.1486,0;-2.4614,7.1479,0;-8.3518,.0237,0;-3.9755,4.0718,0;-3.2326,4.7434,0;-3.5647,3.1602,0;-2.363,4.2464,0;.8108,5.5702,0;-1.2032,7.7937,0;-1.2577,1.2606,0;-5.7066,.0759,0;-4.7554,-.2328,0;-6.6577,.3845,0;-2.2089,1.5692,0;-3.8042,-.5414,0;-.1667,5.3594,0;-1.5094,6.8417,0;1.0014,0,0;-7.6089,.6932,0;.5007,1.5426,0;-2.5696,3.2633,0;-9.303,.3324,0;-8.1435,-.9543,0;-4.1129,-1.4926,0;.0441,4.3819,0;-2.5175,.618,0;-1.8156,5.8897,0;-.4862,2.733,0;-.9221,2.7287,0;-4.165,1.1526,0;-1.4504,4.1966,0;-2.6722,8.1254,0;4.731,6.4157,0;-3.2025,6.4766,0;-.1284,11.1355,0;.8806,10.0264,0;-1.5948,10.8226,0;.421,8.5938,0;-2.0565,9.3906,0;2.3037,4.5622,0;1.7555,7.104,0;3.7747,4.8783,0;3.226,7.4223,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.2706,4.4755,0;-4.4076,3.8203,0;-2.9401,5.1489,0;-3.605,5.077,0;-4.0398,3.0045,0;-3.4605,2.6712,0;-2.1613,4.7039,0;.7054,6.059,0;.9162,5.0815,0;-.7273,7.6406,0;-1.6792,7.9468,0;-1.412,.785,0;-1.1034,1.7361,0;-5.5522,.5515,0;-5.8609,-.3997,0;-4.9097,-.7084,0;-4.6011,.2428,0;-6.5034,.8601,0;-6.8121,-.0911,0;-2.6844,1.7235,0;-3.3286,-.6958,0;-.2722,5.8482,0;-1.0334,6.6886,0;.4999,2.0426,0;-9.4071,.8214,0;-9.6744,-.0023,0;-8.515,-1.289,0;-7.6679,-1.1086,0;-3.7782,-1.8641,0;-4.6019,-1.5968,0;.5201,4.2288,0;-2.1828,.2466,0;-2.3044,5.7843,0;5.0667,6.0452,0;-3.6785,6.6297,0;
Duplicates	ChEBI177829_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177829_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177829_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177829_p0.sdf