CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188831 (103114)

Formula C₃₆H₅₃N₅O₁₀

MW 715.84

InChIKey ZCNZVZVNVGHAHB-PHLAQJRANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 51

Number_Rings 3

Number_Bonds 106

Rotat_Bonds 26

Unbranched_Chain 7

Chiral_Centers 3

ONatoms 15

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 5.07

logP 6.0125

PSA 211.84

MR 191.16

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -369.50058

PM7_Total_Energy_ev -9020.44262

PM7_Electronic_Energy_ev -111098.73836

PM7_Dipole_Debye 3.78509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.045

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 647.65

PM7_COSMO_Volue_cubic_ang 884.87

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 9.045

PM7_Energy_Gap_ev 8.344

PM7_Global_Hardness_ev 4.172

PM7_Global_Softness_ev 0.23969319271332695

PM7_Chemical_Potential_ev -4.873

PM7_Electronigativity_ev 4.873

PM7_Back_Donation_Energy_ev -1.043

PM7_Electrophilicity_ev 2.8458927372962606

OPENEYE_Name [(1~{S})-1-[2-[[(3~{S})-1-hydroxy-2-oxo-azepan-3-yl]amino]-1,1-dimethyl-2-oxo-ethyl]octyl] (2~{R})-6-[formyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-oxazole-4-carbonyl]amino]hexanoate

SMILES c1ccc(c(c1)c2nc(c(o2)C)C(=O)NC(C(=O)OC(CCCCCCC)C(C(=O)NC3C(=O)N(CCCC3)O)(C)C)CCCCN(C=O)O)O

Canonical_SMILES CCCCCCC[C@@H](C(C(=O)N[C@H]1CCCCN(C1=O)O)(C)C)OC(=O)[C@H](NC(=O)c1nc(oc1C)c1ccccc1O)CCCCN(C=O)O

InChI 1/C36H53N5O10/c1-5-6-7-8-9-20-29(36(3,4)35(47)38-26-17-13-15-22-41(49)33(26)45)51-34(46)27(18-12-14-21-40(48)23-42)37-31(44)30-24(2)50-32(39-30)25-16-10-11-19-28(25)43/h10-11,16,19,23,26-27,29,43,48-49H,5-9,12-15,17-18,20-22H2,1-4H3,(H,37,44)(H,38,47)/f/h37-38H

InChI_3D 1S/C36H53N5O10/c1-5-6-7-8-9-20-29(36(3,4)35(47)38-26-17-13-15-22-41(49)33(26)45)51-34(46)27(18-12-14-21-40(48)23-42)37-31(44)30-24(2)50-32(39-30)25-16-10-11-19-28(25)43/h10-11,16,19,23,26-27,29,43,48-49H,5-9,12-15,17-18,20-22H2,1-4H3,(H,37,44)(H,38,47)/t26-,27+,29-/m0/s1

AuxInfo 1/1/N:21,20,22,23,24,25,26,27,28,1,2,29,15,30,16,3,17,31,4,32,33,18,11,8,5,19,34,6,35,7,12,9,10,14,13,36,39,40,37,41,38,43,48,44,42,46,45,50,49,47,51/E:(3,4)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s5;;;s7;;;;s15;s15;s16;s10s17;s8;;;;s21;s24;s25;s26;s27;;s29;s29;s28;s30;s14s31;s32;s13s22s23s35;s7d9;s10s18;s12s34;s13s19;s11s33;d10;d11;d12;d13;d14;s8s9;s6;s38;s41;s14s35;s1;s2;s3;s4;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s39;s40;s48;s49;s50;/rC:.822,7.6072,0;.8683,8.6061,0;-.0636,7.1426,0;.0204,9.146,0;-.9115,7.6826,0;-.8738,8.687,0;-2.9298,6.0573,0;-3.3932,6.9435,0;-1.7971,7.218,0;-1.3907,1.7794,0;-9.3604,7.4152,0;-3.3732,5.161,0;-3.354,.6889,0;-5.2579,3.3041,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-4.383,7.0865,0;-9.1562,-2.0194,0;-4.6937,.2359,0;-3.807,2.0286,0;-8.7128,-1.123,0;-8.2694,-.2267,0;-7.8261,.6697,0;-7.3827,1.566,0;-6.9393,2.4623,0;-6.6072,5.0872,0;-7.5035,5.5305,0;-5.7108,4.6438,0;-6.043,2.019,0;-8.3999,5.9739,0;-4.8145,4.2004,0;-5.1467,1.5756,0;-4.2503,1.1323,0;-1.9429,6.227,0;-.484,2.2012,0;-4.3711,5.0968,0;-2.5218,1.2435,0;-9.2962,6.4173,0;-2.1649,2.4123,0;-8.5283,7.9698,0;-2.8186,4.3289,0;-3.2898,-.309,0;-6.2558,3.2399,0;-2.6978,7.6625,0;-1.7173,9.2241,0;-.4723,3.2011,0;-10.1284,5.8627,0;-4.7033,2.472,0;1.2437,7.3386,0;1.3121,8.8364,0;-.0846,6.6431,0;.0436,9.6455,0;-9.8086,7.6369,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-1.9412,.4124,0;-4.3115,7.5814,0;-4.4545,6.5916,0;-4.8778,7.158,0;-8.708,-2.241,0;-9.6043,-1.7977,0;-9.3778,-2.4675,0;-4.2455,.0142,0;-4.9154,-.2123,0;-5.1419,.4576,0;-3.3588,1.8069,0;-4.2551,2.2503,0;-3.5853,2.4768,0;-9.161,-.9013,0;-8.2646,-1.3447,0;-8.7176,-.005,0;-7.8213,-.4484,0;-8.2742,.8913,0;-7.3779,.448,0;-7.8309,1.7877,0;-6.9345,1.3443,0;-6.7177,2.9105,0;-7.3875,2.684,0;-6.3855,5.5353,0;-6.8289,4.639,0;-7.7252,5.0824,0;-7.2819,5.9787,0;-5.4892,5.092,0;-5.9325,4.1956,0;-5.8213,2.4672,0;-6.2647,1.5708,0;-8.6216,5.5257,0;-8.1782,6.4221,0;-4.3663,3.9788,0;-5.3683,1.1274,0;-4.6484,5.5128,0;-2.5539,1.7424,0;-1.6956,9.7236,0;-.9023,3.4562,0;-10.5765,6.0844,0;

Duplicates ChEBI188831

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188831.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188831.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188831.sdf

Formula	C₃₆H₅₃N₅O₁₀
MW	715.84
InChIKey	ZCNZVZVNVGHAHB-PHLAQJRANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	51
Number_Rings	3
Number_Bonds	106
Rotat_Bonds	26
Unbranched_Chain	7
Chiral_Centers	3
ONatoms	15
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	5.07
logP	6.0125
PSA	211.84
MR	191.16
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-369.50058
PM7_Total_Energy_ev	-9020.44262
PM7_Electronic_Energy_ev	-111098.73836
PM7_Dipole_Debye	3.78509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.045
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	647.65
PM7_COSMO_Volue_cubic_ang	884.87
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	9.045
PM7_Energy_Gap_ev	8.344
PM7_Global_Hardness_ev	4.172
PM7_Global_Softness_ev	0.23969319271332695
PM7_Chemical_Potential_ev	-4.873
PM7_Electronigativity_ev	4.873
PM7_Back_Donation_Energy_ev	-1.043
PM7_Electrophilicity_ev	2.8458927372962606
OPENEYE_Name	[(1~{S})-1-[2-[[(3~{S})-1-hydroxy-2-oxo-azepan-3-yl]amino]-1,1-dimethyl-2-oxo-ethyl]octyl] (2~{R})-6-[formyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-oxazole-4-carbonyl]amino]hexanoate
SMILES	c1ccc(c(c1)c2nc(c(o2)C)C(=O)NC(C(=O)OC(CCCCCCC)C(C(=O)NC3C(=O)N(CCCC3)O)(C)C)CCCCN(C=O)O)O
Canonical_SMILES	CCCCCCC[C@@H](C(C(=O)N[C@H]1CCCCN(C1=O)O)(C)C)OC(=O)[C@H](NC(=O)c1nc(oc1C)c1ccccc1O)CCCCN(C=O)O
InChI	1/C36H53N5O10/c1-5-6-7-8-9-20-29(36(3,4)35(47)38-26-17-13-15-22-41(49)33(26)45)51-34(46)27(18-12-14-21-40(48)23-42)37-31(44)30-24(2)50-32(39-30)25-16-10-11-19-28(25)43/h10-11,16,19,23,26-27,29,43,48-49H,5-9,12-15,17-18,20-22H2,1-4H3,(H,37,44)(H,38,47)/f/h37-38H
InChI_3D	1S/C36H53N5O10/c1-5-6-7-8-9-20-29(36(3,4)35(47)38-26-17-13-15-22-41(49)33(26)45)51-34(46)27(18-12-14-21-40(48)23-42)37-31(44)30-24(2)50-32(39-30)25-16-10-11-19-28(25)43/h10-11,16,19,23,26-27,29,43,48-49H,5-9,12-15,17-18,20-22H2,1-4H3,(H,37,44)(H,38,47)/t26-,27+,29-/m0/s1
AuxInfo	1/1/N:21,20,22,23,24,25,26,27,28,1,2,29,15,30,16,3,17,31,4,32,33,18,11,8,5,19,34,6,35,7,12,9,10,14,13,36,39,40,37,41,38,43,48,44,42,46,45,50,49,47,51/E:(3,4)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s5;;;s7;;;;s15;s15;s16;s10s17;s8;;;;s21;s24;s25;s26;s27;;s29;s29;s28;s30;s14s31;s32;s13s22s23s35;s7d9;s10s18;s12s34;s13s19;s11s33;d10;d11;d12;d13;d14;s8s9;s6;s38;s41;s14s35;s1;s2;s3;s4;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s39;s40;s48;s49;s50;/rC:.822,7.6072,0;.8683,8.6061,0;-.0636,7.1426,0;.0204,9.146,0;-.9115,7.6826,0;-.8738,8.687,0;-2.9298,6.0573,0;-3.3932,6.9435,0;-1.7971,7.218,0;-1.3907,1.7794,0;-9.3604,7.4152,0;-3.3732,5.161,0;-3.354,.6889,0;-5.2579,3.3041,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-4.383,7.0865,0;-9.1562,-2.0194,0;-4.6937,.2359,0;-3.807,2.0286,0;-8.7128,-1.123,0;-8.2694,-.2267,0;-7.8261,.6697,0;-7.3827,1.566,0;-6.9393,2.4623,0;-6.6072,5.0872,0;-7.5035,5.5305,0;-5.7108,4.6438,0;-6.043,2.019,0;-8.3999,5.9739,0;-4.8145,4.2004,0;-5.1467,1.5756,0;-4.2503,1.1323,0;-1.9429,6.227,0;-.484,2.2012,0;-4.3711,5.0968,0;-2.5218,1.2435,0;-9.2962,6.4173,0;-2.1649,2.4123,0;-8.5283,7.9698,0;-2.8186,4.3289,0;-3.2898,-.309,0;-6.2558,3.2399,0;-2.6978,7.6625,0;-1.7173,9.2241,0;-.4723,3.2011,0;-10.1284,5.8627,0;-4.7033,2.472,0;1.2437,7.3386,0;1.3121,8.8364,0;-.0846,6.6431,0;.0436,9.6455,0;-9.8086,7.6369,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-1.9412,.4124,0;-4.3115,7.5814,0;-4.4545,6.5916,0;-4.8778,7.158,0;-8.708,-2.241,0;-9.6043,-1.7977,0;-9.3778,-2.4675,0;-4.2455,.0142,0;-4.9154,-.2123,0;-5.1419,.4576,0;-3.3588,1.8069,0;-4.2551,2.2503,0;-3.5853,2.4768,0;-9.161,-.9013,0;-8.2646,-1.3447,0;-8.7176,-.005,0;-7.8213,-.4484,0;-8.2742,.8913,0;-7.3779,.448,0;-7.8309,1.7877,0;-6.9345,1.3443,0;-6.7177,2.9105,0;-7.3875,2.684,0;-6.3855,5.5353,0;-6.8289,4.639,0;-7.7252,5.0824,0;-7.2819,5.9787,0;-5.4892,5.092,0;-5.9325,4.1956,0;-5.8213,2.4672,0;-6.2647,1.5708,0;-8.6216,5.5257,0;-8.1782,6.4221,0;-4.3663,3.9788,0;-5.3683,1.1274,0;-4.6484,5.5128,0;-2.5539,1.7424,0;-1.6956,9.7236,0;-.9023,3.4562,0;-10.5765,6.0844,0;
Duplicates	ChEBI188831
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188831.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188831.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188831.sdf