CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4787_p7_t0 (1960)

Formula C₃₅H₅₇N₆O₆

MW 657.87

InChIKey KQXVERRYBYGQJZ-IZJNYVHGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 104

Number_Heavy_Atoms 47

Number_Rings 3

Number_Bonds 106

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 3.1

logP 2.9795

PSA 193.31

MR 183.119

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.65811

PM7_Total_Energy_ev -7953.41021

PM7_Electronic_Energy_ev -97326.87997

PM7_Dipole_Debye 34.78793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.49

PM7_LUMO_Energy_ev -3.529

PM7_COSMO_Area_square_ang 637.43

PM7_COSMO_Volue_cubic_ang 857.97

PM7_Electron_Affinity_ev 3.529

PM7_Ionization_Energy_ev 10.49

PM7_Energy_Gap_ev 6.961

PM7_Global_Hardness_ev 3.4805

PM7_Global_Softness_ev 0.28731504094239335

PM7_Chemical_Potential_ev -7.0095

PM7_Electronigativity_ev 7.0095

PM7_Back_Donation_Energy_ev -0.870125

PM7_Electrophilicity_ev 7.058337918402528

OPENEYE_Name [3-[[(1~{S})-2-[[(1~{S})-2-[[(1~{S},2~{R},3~{S})-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-hexyl]amino]-1-(1~{H}-imidazol-4-ylmethyl)-2-oxo-ethyl]amino]-1-[(4-methoxyphenyl)methyl]-2-oxo-ethyl]amino]-1,1-dimethyl-3-oxo-propyl]ammonium

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)NC(CC2CCCCC2)C(C(CC(C)C)O)O)Cc3c[nH]cn3)NC(=O)CC(C)(C)[NH3+])OC

Canonical_SMILES COc1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@H]([C@H](CC(C)C)O)O)CC1CCCCC1)Cc1c[nH]cn1)NC(=O)CC([NH3+])(C)C

InChI 1/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/p+1/fC35H57N6O6/h36-37,39-41H/q+1

InChI_3D 1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/p+1/t27-,28-,29-,30-,32+/m0/s1

AuxInfo 1/1/N:19,20,21,22,23,13,14,15,16,17,1,2,3,4,28,27,24,25,26,5,6,31,18,7,9,8,32,29,30,33,10,34,11,12,35,38,37,36,39,41,40,45,42,46,43,44,47/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;;;s13;s13;s14;s15;s16s17;;;;;;s7;s9;s10;s18;;s11s24;s12s25;s19s20s28;s27;s28;s32s33;s21s22s26;d6s9;s5s6;s35;s10s29;s11s30;s12s32;d10;d11;d12;s33;s34;s8s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s37;s38;s38;s39;s40;s41;s45;s46;s38;/rC:-.577,-6.635,0;.8253,-7.6567,0;-1.1689,-7.4474,0;.2334,-8.4691,0;;1.6196,0,0;.4171,-6.7437,0;-.7667,-8.3686,0;.3065,-.9519,0;2.2226,-4.0381,0;-.1688,-4.1516,0;-1.6795,-1.9795,0;-5.9535,-3.0989,0;-5.6775,-2.1377,0;-5.2633,-3.8225,0;-4.7013,-1.8977,0;-4.2871,-3.5825,0;-4.0012,-2.6189,0;-.8346,3.4255,0;.5625,3.6449,0;2.5921,-1.8328,0;4.2086,-3.0105,0;-2.3499,-9.071,0;1.4476,-5.3293,0;-.2824,-1.7601,0;2.8115,-3.2298,0;-2.9707,-1.2045,0;-.6153,2.0284,0;.6394,-4.7405,0;-.8712,-2.5684,0;-.0264,2.8367,0;-2.3818,-.3963,0;-1.2041,1.2202,0;-1.793,.412,0;3.4004,-2.4216,0;1.3079,-.9519,0;.8072,.5907,0;3.9892,-1.6134,0;1.2283,-3.9322,0;-.063,-3.1572,0;-1.5736,-.9851,0;2.6282,-4.9522,0;-1.0829,-4.5571,0;-2.5935,-2.385,0;-2.0124,1.8091,0;-2.6012,1.0008,0;-1.3556,-9.1769,0;-.7791,-6.1777,0;1.3226,-7.7089,0;-1.6659,-7.3931,0;.4375,-8.9256,0;-.4756,.1543,0;2.0953,.1539,0;-6.2491,-3.5021,0;-6.4024,-2.8786,0;-6.1746,-2.0847,0;-5.7112,-1.6388,0;-5.0618,-4.2801,0;-5.6792,-4.0999,0;-4.9041,-1.4407,0;-4.287,-1.6178,0;-3.7903,-3.6384,0;-4.2549,-4.0815,0;-3.553,-2.8405,0;-1.1291,3.0214,0;-.5402,3.8296,0;-1.2388,3.72,0;.1583,3.9393,0;.9666,3.3505,0;.8569,4.049,0;2.2977,-2.2369,0;2.8866,-1.4286,0;2.188,-1.5383,0;3.9142,-3.4146,0;4.503,-2.6064,0;4.6127,-3.3049,0;-2.297,-8.5738,0;-2.4029,-9.5682,0;-2.8471,-9.0181,0;1.8518,-5.6238,0;1.7421,-4.9252,0;.1218,-2.0546,0;-.6865,-1.4657,0;3.2156,-3.5243,0;2.4074,-2.9354,0;-2.5666,-1.4989,0;-3.3748,-.9101,0;-1.0194,2.3229,0;-.2111,1.734,0;.345,-5.1446,0;-1.1656,-2.9725,0;.3777,2.5422,0;-2.786,-.1018,0;-.8,.9258,0;-1.3889,.1175,0;.8064,1.0907,0;3.5851,-1.3189,0;4.3933,-1.9078,0;1.0255,-3.4752,0;.3941,-2.9545,0;-1.1166,-.7824,0;-1.9594,2.3062,0;-3.0583,.7981,0;4.2837,-1.2093,0;

Duplicates ChEBI4787_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4787_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4787_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4787_p7_t0.sdf

Formula	C₃₅H₅₇N₆O₆
MW	657.87
InChIKey	KQXVERRYBYGQJZ-IZJNYVHGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	104
Number_Heavy_Atoms	47
Number_Rings	3
Number_Bonds	106
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	3.1
logP	2.9795
PSA	193.31
MR	183.119
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.65811
PM7_Total_Energy_ev	-7953.41021
PM7_Electronic_Energy_ev	-97326.87997
PM7_Dipole_Debye	34.78793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.49
PM7_LUMO_Energy_ev	-3.529
PM7_COSMO_Area_square_ang	637.43
PM7_COSMO_Volue_cubic_ang	857.97
PM7_Electron_Affinity_ev	3.529
PM7_Ionization_Energy_ev	10.49
PM7_Energy_Gap_ev	6.961
PM7_Global_Hardness_ev	3.4805
PM7_Global_Softness_ev	0.28731504094239335
PM7_Chemical_Potential_ev	-7.0095
PM7_Electronigativity_ev	7.0095
PM7_Back_Donation_Energy_ev	-0.870125
PM7_Electrophilicity_ev	7.058337918402528
OPENEYE_Name	[3-[[(1~{S})-2-[[(1~{S})-2-[[(1~{S},2~{R},3~{S})-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-hexyl]amino]-1-(1~{H}-imidazol-4-ylmethyl)-2-oxo-ethyl]amino]-1-[(4-methoxyphenyl)methyl]-2-oxo-ethyl]amino]-1,1-dimethyl-3-oxo-propyl]ammonium
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)NC(CC2CCCCC2)C(C(CC(C)C)O)O)Cc3c[nH]cn3)NC(=O)CC(C)(C)[NH3+])OC
Canonical_SMILES	COc1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@H]([C@H](CC(C)C)O)O)CC1CCCCC1)Cc1c[nH]cn1)NC(=O)CC([NH3+])(C)C
InChI	1/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/p+1/fC35H57N6O6/h36-37,39-41H/q+1
InChI_3D	1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/p+1/t27-,28-,29-,30-,32+/m0/s1
AuxInfo	1/1/N:19,20,21,22,23,13,14,15,16,17,1,2,3,4,28,27,24,25,26,5,6,31,18,7,9,8,32,29,30,33,10,34,11,12,35,38,37,36,39,41,40,45,42,46,43,44,47/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;;;s13;s13;s14;s15;s16s17;;;;;;s7;s9;s10;s18;;s11s24;s12s25;s19s20s28;s27;s28;s32s33;s21s22s26;d6s9;s5s6;s35;s10s29;s11s30;s12s32;d10;d11;d12;s33;s34;s8s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s37;s38;s38;s39;s40;s41;s45;s46;s38;/rC:-.577,-6.635,0;.8253,-7.6567,0;-1.1689,-7.4474,0;.2334,-8.4691,0;;1.6196,0,0;.4171,-6.7437,0;-.7667,-8.3686,0;.3065,-.9519,0;2.2226,-4.0381,0;-.1688,-4.1516,0;-1.6795,-1.9795,0;-5.9535,-3.0989,0;-5.6775,-2.1377,0;-5.2633,-3.8225,0;-4.7013,-1.8977,0;-4.2871,-3.5825,0;-4.0012,-2.6189,0;-.8346,3.4255,0;.5625,3.6449,0;2.5921,-1.8328,0;4.2086,-3.0105,0;-2.3499,-9.071,0;1.4476,-5.3293,0;-.2824,-1.7601,0;2.8115,-3.2298,0;-2.9707,-1.2045,0;-.6153,2.0284,0;.6394,-4.7405,0;-.8712,-2.5684,0;-.0264,2.8367,0;-2.3818,-.3963,0;-1.2041,1.2202,0;-1.793,.412,0;3.4004,-2.4216,0;1.3079,-.9519,0;.8072,.5907,0;3.9892,-1.6134,0;1.2283,-3.9322,0;-.063,-3.1572,0;-1.5736,-.9851,0;2.6282,-4.9522,0;-1.0829,-4.5571,0;-2.5935,-2.385,0;-2.0124,1.8091,0;-2.6012,1.0008,0;-1.3556,-9.1769,0;-.7791,-6.1777,0;1.3226,-7.7089,0;-1.6659,-7.3931,0;.4375,-8.9256,0;-.4756,.1543,0;2.0953,.1539,0;-6.2491,-3.5021,0;-6.4024,-2.8786,0;-6.1746,-2.0847,0;-5.7112,-1.6388,0;-5.0618,-4.2801,0;-5.6792,-4.0999,0;-4.9041,-1.4407,0;-4.287,-1.6178,0;-3.7903,-3.6384,0;-4.2549,-4.0815,0;-3.553,-2.8405,0;-1.1291,3.0214,0;-.5402,3.8296,0;-1.2388,3.72,0;.1583,3.9393,0;.9666,3.3505,0;.8569,4.049,0;2.2977,-2.2369,0;2.8866,-1.4286,0;2.188,-1.5383,0;3.9142,-3.4146,0;4.503,-2.6064,0;4.6127,-3.3049,0;-2.297,-8.5738,0;-2.4029,-9.5682,0;-2.8471,-9.0181,0;1.8518,-5.6238,0;1.7421,-4.9252,0;.1218,-2.0546,0;-.6865,-1.4657,0;3.2156,-3.5243,0;2.4074,-2.9354,0;-2.5666,-1.4989,0;-3.3748,-.9101,0;-1.0194,2.3229,0;-.2111,1.734,0;.345,-5.1446,0;-1.1656,-2.9725,0;.3777,2.5422,0;-2.786,-.1018,0;-.8,.9258,0;-1.3889,.1175,0;.8064,1.0907,0;3.5851,-1.3189,0;4.3933,-1.9078,0;1.0255,-3.4752,0;.3941,-2.9545,0;-1.1166,-.7824,0;-1.9594,2.3062,0;-3.0583,.7981,0;4.2837,-1.2093,0;
Duplicates	ChEBI4787_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4787_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4787_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4787_p7_t0.sdf