CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104880_p0_t1 (5071)

Formula C₃₄H₄₄N₁₁O₆

MW 702.79

InChIKey FGCBZBMPOFJXID-JETVTOJYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 95

Number_Heavy_Atoms 51

Number_Rings 4

Number_Bonds 98

Rotat_Bonds 23

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 17

HB_Donor 10

HB_Acceptor 7

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -3.2

logP 3.0012

PSA 300.08

MR 188.296

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.04899

PM7_Total_Energy_ev -8586.16774

PM7_Electronic_Energy_ev -109080.64296

PM7_Dipole_Debye 2.4488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.557

PM7_LUMO_Energy_ev -2.344

PM7_COSMO_Area_square_ang 557.25

PM7_COSMO_Volue_cubic_ang 863.11

PM7_Electron_Affinity_ev 2.344

PM7_Ionization_Energy_ev 10.557

PM7_Energy_Gap_ev 8.213

PM7_Global_Hardness_ev 4.1065

PM7_Global_Softness_ev 0.24351637647631802

PM7_Chemical_Potential_ev -6.4505

PM7_Electronigativity_ev 6.4505

PM7_Back_Donation_Energy_ev -1.026625

PM7_Electrophilicity_ev 5.066230396931694

OPENEYE_Name [(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(Cc3ccc(cc3)O)NC(=O)C(Cc4cnc[nH]4)NC(=O)C

Canonical_SMILES NC(=[NH]CCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc1[nH]cnc1)NC(=O)C)Cc1ccc(cc1)O)N

InChI 1/C34H43N11O6/c1-19(46)42-29(15-22-17-38-18-41-22)33(51)45-28(13-20-8-10-23(47)11-9-20)32(50)43-26(7-4-12-39-34(36)37)31(49)44-27(30(35)48)14-21-16-40-25-6-3-2-5-24(21)25/h2-3,5-6,8-11,16-18,26-29,40,47H,4,7,12-15H2,1H3,(H2,35,48)(H,38,41)(H,42,46)(H,43,50)(H,44,49)(H,45,51)(H4,36,37,39)/p+1/fC34H44N11O6/h39,41-45H,35-37H2/q+1

InChI_3D 1S/C34H44N11O6/c1-19(46)42-29(15-22-17-38-18-41-22)33(51)45-28(13-20-8-10-23(47)11-9-20)32(50)43-26(7-4-12-39-34(36)37)31(49)44-27(30(35)48)14-21-16-40-25-6-3-2-5-24(21)25/h2-3,5-6,8-11,16-18,26-29,39-40,47H,4,7,12-15,36-37H2,1H3,(H2,35,48)(H,38,41)(H,42,46)(H,43,50)(H,44,49)(H,45,51)/t26-,27-,28-,29-/m0/s1

AuxInfo 1/1/N:24,1,2,28,3,6,29,4,5,7,8,30,25,26,27,10,9,11,18,13,14,17,16,12,15,34,31,32,33,19,22,20,21,23,38,39,40,35,45,36,37,41,44,42,43,46,51,47,50,48,49/E:(8,9)(10,11)(36,37)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;;d3;s4d5;d10s12;d6s12;s7d8;d9;;;;;;;s18;s13;s14;s17;;s28;s28;s19s26;s20s25;s21s27;s22s29;s9d11;s10s15;s11s17;s19;s23;s23;s18s33;s22s31;s21s32;s20s34;d23s30;d18;d19;d20;d21;d22;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s36;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s51;/rC:;0,1.0058,0;.868,-.4978,0;8.8297,2.205,0;8.2936,3.8551,0;.868,1.5138,0;9.7857,2.5156,0;9.2497,4.1657,0;2.8149,4.6443,0;3.2858,.5023,0;2.3115,3.1026,0;1.736,-.0012,0;8.0885,2.8764,0;2.6938,-.3125,0;1.736,1.0058,0;10.0006,3.4975,0;3.6222,4.054,0;5.8845,6.3661,0;3.6207,-3.1657,0;5.782,1.0756,0;5.8333,3.7209,0;4.4708,-.9275,0;7.2728,-2.6459,0;5.5755,7.3172,0;6.4241,2.3357,0;3.0028,-1.2636,0;4.5732,4.363,0;7.324,-.0006,0;6.3729,-.3096,0;7.633,-.9517,0;3.3117,-2.2146,0;5.4731,2.0267,0;5.5243,4.6719,0;5.4218,-.6186,0;2.0045,4.056,0;2.6938,1.3169,0;3.3159,3.1018,0;2.9515,-3.9088,0;7.5817,-3.597,0;6.2946,-2.4379,0;5.2153,5.623,0;4.2628,-1.9057,0;5.1641,2.9778,0;5.1129,.3325,0;7.9419,-1.9028,0;6.8626,6.1582,0;4.5988,-3.3737,0;6.7602,.8677,0;6.8114,3.5129,0;3.7277,-.2584,0;10.9516,3.8065,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;8.725,1.7161,0;7.9216,4.1892,0;.868,2.0138,0;10.1563,2.1799,0;9.3522,4.6551,0;2.8158,5.1443,0;3.7858,.5023,0;2.0168,2.6986,0;6.0511,7.4717,0;5.1,7.1627,0;5.421,7.7927,0;6.2697,2.8112,0;6.5786,1.8601,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.4187,4.8385,0;4.7277,3.8874,0;7.7995,.1539,0;7.1695,.4749,0;6.5274,-.7851,0;6.2184,.1659,0;8.1085,-.7972,0;7.1574,-1.1062,0;2.8362,-2.3691,0;4.9975,1.8722,0;5.9998,4.8264,0;5.5763,-1.0941,0;2.8483,1.7924,0;3.6102,2.6976,0;3.106,-4.3844,0;2.4625,-3.8048,0;8.0708,-3.7009,0;7.2471,-3.9685,0;5.96,-2.8095,0;6.1401,-1.9624,0;4.7263,5.727,0;4.6344,-2.2403,0;4.675,3.0817,0;4.6238,.4365,0;8.431,-2.0067,0;11.3232,3.4719,0;

Duplicates CHEMBL104880_p0_t1;CHEMBL104880_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104880_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104880_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104880_p0_t1.sdf

Formula	C₃₄H₄₄N₁₁O₆
MW	702.79
InChIKey	FGCBZBMPOFJXID-JETVTOJYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	95
Number_Heavy_Atoms	51
Number_Rings	4
Number_Bonds	98
Rotat_Bonds	23
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	17
HB_Donor	10
HB_Acceptor	7
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-3.2
logP	3.0012
PSA	300.08
MR	188.296
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.04899
PM7_Total_Energy_ev	-8586.16774
PM7_Electronic_Energy_ev	-109080.64296
PM7_Dipole_Debye	2.4488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.557
PM7_LUMO_Energy_ev	-2.344
PM7_COSMO_Area_square_ang	557.25
PM7_COSMO_Volue_cubic_ang	863.11
PM7_Electron_Affinity_ev	2.344
PM7_Ionization_Energy_ev	10.557
PM7_Energy_Gap_ev	8.213
PM7_Global_Hardness_ev	4.1065
PM7_Global_Softness_ev	0.24351637647631802
PM7_Chemical_Potential_ev	-6.4505
PM7_Electronigativity_ev	6.4505
PM7_Back_Donation_Energy_ev	-1.026625
PM7_Electrophilicity_ev	5.066230396931694
OPENEYE_Name	[(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(Cc3ccc(cc3)O)NC(=O)C(Cc4cnc[nH]4)NC(=O)C
Canonical_SMILES	NC(=[NH]CCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc1[nH]cnc1)NC(=O)C)Cc1ccc(cc1)O)N
InChI	1/C34H43N11O6/c1-19(46)42-29(15-22-17-38-18-41-22)33(51)45-28(13-20-8-10-23(47)11-9-20)32(50)43-26(7-4-12-39-34(36)37)31(49)44-27(30(35)48)14-21-16-40-25-6-3-2-5-24(21)25/h2-3,5-6,8-11,16-18,26-29,40,47H,4,7,12-15H2,1H3,(H2,35,48)(H,38,41)(H,42,46)(H,43,50)(H,44,49)(H,45,51)(H4,36,37,39)/p+1/fC34H44N11O6/h39,41-45H,35-37H2/q+1
InChI_3D	1S/C34H44N11O6/c1-19(46)42-29(15-22-17-38-18-41-22)33(51)45-28(13-20-8-10-23(47)11-9-20)32(50)43-26(7-4-12-39-34(36)37)31(49)44-27(30(35)48)14-21-16-40-25-6-3-2-5-24(21)25/h2-3,5-6,8-11,16-18,26-29,39-40,47H,4,7,12-15,36-37H2,1H3,(H2,35,48)(H,38,41)(H,42,46)(H,43,50)(H,44,49)(H,45,51)/t26-,27-,28-,29-/m0/s1
AuxInfo	1/1/N:24,1,2,28,3,6,29,4,5,7,8,30,25,26,27,10,9,11,18,13,14,17,16,12,15,34,31,32,33,19,22,20,21,23,38,39,40,35,45,36,37,41,44,42,43,46,51,47,50,48,49/E:(8,9)(10,11)(36,37)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;;d3;s4d5;d10s12;d6s12;s7d8;d9;;;;;;;s18;s13;s14;s17;;s28;s28;s19s26;s20s25;s21s27;s22s29;s9d11;s10s15;s11s17;s19;s23;s23;s18s33;s22s31;s21s32;s20s34;d23s30;d18;d19;d20;d21;d22;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s36;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s51;/rC:;0,1.0058,0;.868,-.4978,0;8.8297,2.205,0;8.2936,3.8551,0;.868,1.5138,0;9.7857,2.5156,0;9.2497,4.1657,0;2.8149,4.6443,0;3.2858,.5023,0;2.3115,3.1026,0;1.736,-.0012,0;8.0885,2.8764,0;2.6938,-.3125,0;1.736,1.0058,0;10.0006,3.4975,0;3.6222,4.054,0;5.8845,6.3661,0;3.6207,-3.1657,0;5.782,1.0756,0;5.8333,3.7209,0;4.4708,-.9275,0;7.2728,-2.6459,0;5.5755,7.3172,0;6.4241,2.3357,0;3.0028,-1.2636,0;4.5732,4.363,0;7.324,-.0006,0;6.3729,-.3096,0;7.633,-.9517,0;3.3117,-2.2146,0;5.4731,2.0267,0;5.5243,4.6719,0;5.4218,-.6186,0;2.0045,4.056,0;2.6938,1.3169,0;3.3159,3.1018,0;2.9515,-3.9088,0;7.5817,-3.597,0;6.2946,-2.4379,0;5.2153,5.623,0;4.2628,-1.9057,0;5.1641,2.9778,0;5.1129,.3325,0;7.9419,-1.9028,0;6.8626,6.1582,0;4.5988,-3.3737,0;6.7602,.8677,0;6.8114,3.5129,0;3.7277,-.2584,0;10.9516,3.8065,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;8.725,1.7161,0;7.9216,4.1892,0;.868,2.0138,0;10.1563,2.1799,0;9.3522,4.6551,0;2.8158,5.1443,0;3.7858,.5023,0;2.0168,2.6986,0;6.0511,7.4717,0;5.1,7.1627,0;5.421,7.7927,0;6.2697,2.8112,0;6.5786,1.8601,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.4187,4.8385,0;4.7277,3.8874,0;7.7995,.1539,0;7.1695,.4749,0;6.5274,-.7851,0;6.2184,.1659,0;8.1085,-.7972,0;7.1574,-1.1062,0;2.8362,-2.3691,0;4.9975,1.8722,0;5.9998,4.8264,0;5.5763,-1.0941,0;2.8483,1.7924,0;3.6102,2.6976,0;3.106,-4.3844,0;2.4625,-3.8048,0;8.0708,-3.7009,0;7.2471,-3.9685,0;5.96,-2.8095,0;6.1401,-1.9624,0;4.7263,5.727,0;4.6344,-2.2403,0;4.675,3.0817,0;4.6238,.4365,0;8.431,-2.0067,0;11.3232,3.4719,0;
Duplicates	CHEMBL104880_p0_t1;CHEMBL104880_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104880_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104880_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104880_p0_t1.sdf