CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4787_p0_t1 (1959)

Formula C₃₅H₅₇N₆O₆

MW 657.87

InChIKey KQXVERRYBYGQJZ-HBILFNNBNA-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 2.76

logP 2.9795

PSA 193.31

MR 183.119

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.52873

PM7_Total_Energy_ev -7953.7211

PM7_Electronic_Energy_ev -96729.03717

PM7_Dipole_Debye 35.78133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.701

PM7_LUMO_Energy_ev -3.518

PM7_COSMO_Area_square_ang 627.7

PM7_COSMO_Volue_cubic_ang 871.1

PM7_Electron_Affinity_ev 3.518

PM7_Ionization_Energy_ev 10.701

PM7_Energy_Gap_ev 7.183

PM7_Global_Hardness_ev 3.5915

PM7_Global_Softness_ev 0.27843519420854795

PM7_Chemical_Potential_ev -7.1095

PM7_Electronigativity_ev 7.1095

PM7_Back_Donation_Energy_ev -0.897875

PM7_Electrophilicity_ev 7.036752088263957

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-5-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)Cc3cnc[nH]3)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)Cc1cnc[nH]1)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/h36,38-41H/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:19,20,21,22,23,13,14,15,16,17,1,2,3,4,28,27,24,25,26,5,6,31,18,7,9,8,32,29,30,33,10,34,11,12,35,41,36,37,38,40,39,45,42,46,43,44,47/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;;;s13;s13;s14;s15;s16s17;;;;;;s7;s9;s10;s18;;s11s24;s12s25;s19s20s28;s27;s28;s32s33;s21s22s26;s5d6;s6s9;s10s29;s11s30;s12s32;s35;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;s39;s40;s41;s41;s41;s45;s46;/rC:.4532,5.2971,0;-.0823,3.6468,0;1.4093,4.9868,0;.8738,3.3365,0;;1.3131,.9519,0;-.2878,4.6255,0;1.6245,4.005,0;-.3065,.9519,0;-3.4204,5.5012,0;-2.5696,3.2633,0;-2.5175,.618,0;-6.6347,-.9847,0;-5.847,-1.6009,0;-6.5007,.0063,0;-4.9159,-1.2221,0;-5.5696,.385,0;-4.7725,-.2272,0;1.9566,-1.3595,0;2.5991,-2.6193,0;-5.6314,5.1673,0;-6.274,6.4271,0;3.3185,4.3657,0;-1.9523,5.1656,0;-1.2577,1.2606,0;-4.3716,5.8098,0;-3.1079,-.7674,0;.6968,-2.002,0;-2.261,4.2144,0;-2.2089,1.5692,0;1.648,-2.3106,0;-2.1567,-1.076,0;-.2544,-1.6933,0;-1.2056,-1.3847,0;-5.3228,6.1185,0;1.0014,0,0;.5007,1.5426,0;-3.2121,4.5231,0;-1.9002,2.5204,0;-1.8481,-.1249,0;-5.0141,7.0696,0;-2.6775,6.1706,0;-3.5477,3.055,0;-3.4956,.4097,0;-.563,-2.6445,0;-1.5142,-2.3359,0;2.5757,3.6963,0;.3483,5.7859,0;-.4542,3.3126,0;1.7798,5.3226,0;.9765,2.8472,0;-.2944,-.4041,0;1.7888,1.1058,0;-7.1107,-.8318,0;-6.8688,-1.4265,0;-6.2184,-1.9356,0;-5.5815,-2.0245,0;-6.6063,.495,0;-7.0003,-.0133,0;-4.8117,-1.7111,0;-4.4162,-1.2054,0;-5.2002,.7219,0;-5.8364,.8079,0;-4.5396,.2152,0;2.4322,-1.5138,0;1.481,-1.2051,0;2.1109,-.8839,0;2.4448,-3.0949,0;2.7535,-2.1437,0;3.0747,-2.7736,0;-5.1558,5.013,0;-6.107,5.3216,0;-5.7858,4.6917,0;-6.1196,6.9027,0;-6.4283,5.9515,0;-6.7495,6.5814,0;2.9838,4.7372,0;3.6533,3.9943,0;3.69,4.7004,0;-2.4279,5.3199,0;-1.798,5.6412,0;-1.1034,1.7361,0;-1.412,.785,0;-4.2173,6.2854,0;-4.5259,5.3342,0;-2.9536,-.2918,0;-3.2622,-1.243,0;.8511,-1.5264,0;.5425,-2.4776,0;-1.7854,4.0601,0;-2.6844,1.7235,0;1.4936,-2.7862,0;-2.3111,-1.5516,0;-.1001,-1.2178,0;-1.0512,-.9091,0;.4999,2.0426,0;-3.5836,4.1884,0;-1.4112,2.6245,0;-1.3591,-.0207,0;-5.4897,7.224,0;-4.5385,6.9153,0;-4.8598,7.5452,0;-.2283,-3.016,0;-2.0032,-2.44,0;

Duplicates ChEBI4787_p0_t1;ChEBI4787_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4787_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4787_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4787_p0_t1.sdf

Formula	C₃₅H₅₇N₆O₆
MW	657.87
InChIKey	KQXVERRYBYGQJZ-HBILFNNBNA-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	2.76
logP	2.9795
PSA	193.31
MR	183.119
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.52873
PM7_Total_Energy_ev	-7953.7211
PM7_Electronic_Energy_ev	-96729.03717
PM7_Dipole_Debye	35.78133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.701
PM7_LUMO_Energy_ev	-3.518
PM7_COSMO_Area_square_ang	627.7
PM7_COSMO_Volue_cubic_ang	871.1
PM7_Electron_Affinity_ev	3.518
PM7_Ionization_Energy_ev	10.701
PM7_Energy_Gap_ev	7.183
PM7_Global_Hardness_ev	3.5915
PM7_Global_Softness_ev	0.27843519420854795
PM7_Chemical_Potential_ev	-7.1095
PM7_Electronigativity_ev	7.1095
PM7_Back_Donation_Energy_ev	-0.897875
PM7_Electrophilicity_ev	7.036752088263957
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-5-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)Cc3cnc[nH]3)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)Cc1cnc[nH]1)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/h36,38-41H/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:19,20,21,22,23,13,14,15,16,17,1,2,3,4,28,27,24,25,26,5,6,31,18,7,9,8,32,29,30,33,10,34,11,12,35,41,36,37,38,40,39,45,42,46,43,44,47/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;;;s13;s13;s14;s15;s16s17;;;;;;s7;s9;s10;s18;;s11s24;s12s25;s19s20s28;s27;s28;s32s33;s21s22s26;s5d6;s6s9;s10s29;s11s30;s12s32;s35;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;s39;s40;s41;s41;s41;s45;s46;/rC:.4532,5.2971,0;-.0823,3.6468,0;1.4093,4.9868,0;.8738,3.3365,0;;1.3131,.9519,0;-.2878,4.6255,0;1.6245,4.005,0;-.3065,.9519,0;-3.4204,5.5012,0;-2.5696,3.2633,0;-2.5175,.618,0;-6.6347,-.9847,0;-5.847,-1.6009,0;-6.5007,.0063,0;-4.9159,-1.2221,0;-5.5696,.385,0;-4.7725,-.2272,0;1.9566,-1.3595,0;2.5991,-2.6193,0;-5.6314,5.1673,0;-6.274,6.4271,0;3.3185,4.3657,0;-1.9523,5.1656,0;-1.2577,1.2606,0;-4.3716,5.8098,0;-3.1079,-.7674,0;.6968,-2.002,0;-2.261,4.2144,0;-2.2089,1.5692,0;1.648,-2.3106,0;-2.1567,-1.076,0;-.2544,-1.6933,0;-1.2056,-1.3847,0;-5.3228,6.1185,0;1.0014,0,0;.5007,1.5426,0;-3.2121,4.5231,0;-1.9002,2.5204,0;-1.8481,-.1249,0;-5.0141,7.0696,0;-2.6775,6.1706,0;-3.5477,3.055,0;-3.4956,.4097,0;-.563,-2.6445,0;-1.5142,-2.3359,0;2.5757,3.6963,0;.3483,5.7859,0;-.4542,3.3126,0;1.7798,5.3226,0;.9765,2.8472,0;-.2944,-.4041,0;1.7888,1.1058,0;-7.1107,-.8318,0;-6.8688,-1.4265,0;-6.2184,-1.9356,0;-5.5815,-2.0245,0;-6.6063,.495,0;-7.0003,-.0133,0;-4.8117,-1.7111,0;-4.4162,-1.2054,0;-5.2002,.7219,0;-5.8364,.8079,0;-4.5396,.2152,0;2.4322,-1.5138,0;1.481,-1.2051,0;2.1109,-.8839,0;2.4448,-3.0949,0;2.7535,-2.1437,0;3.0747,-2.7736,0;-5.1558,5.013,0;-6.107,5.3216,0;-5.7858,4.6917,0;-6.1196,6.9027,0;-6.4283,5.9515,0;-6.7495,6.5814,0;2.9838,4.7372,0;3.6533,3.9943,0;3.69,4.7004,0;-2.4279,5.3199,0;-1.798,5.6412,0;-1.1034,1.7361,0;-1.412,.785,0;-4.2173,6.2854,0;-4.5259,5.3342,0;-2.9536,-.2918,0;-3.2622,-1.243,0;.8511,-1.5264,0;.5425,-2.4776,0;-1.7854,4.0601,0;-2.6844,1.7235,0;1.4936,-2.7862,0;-2.3111,-1.5516,0;-.1001,-1.2178,0;-1.0512,-.9091,0;.4999,2.0426,0;-3.5836,4.1884,0;-1.4112,2.6245,0;-1.3591,-.0207,0;-5.4897,7.224,0;-4.5385,6.9153,0;-4.8598,7.5452,0;-.2283,-3.016,0;-2.0032,-2.44,0;
Duplicates	ChEBI4787_p0_t1;ChEBI4787_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4787_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4787_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4787_p0_t1.sdf