CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191937_p7 (2534287)

Formula C₂₆H₄₀N₅O₇

MW 534.63

InChIKey MKKYXMZTDFKYBR-YGRXBHOHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 80

Rotat_Bonds 21

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 12

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -2.29

logP -0.9195

PSA 202.07

MR 143.23

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.89848

PM7_Total_Energy_ev -6724.27719

PM7_Electronic_Energy_ev -71053.24059

PM7_Dipole_Debye 34.96779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.982

PM7_LUMO_Energy_ev -4.493

PM7_COSMO_Area_square_ang 502.25

PM7_COSMO_Volue_cubic_ang 665.91

PM7_Electron_Affinity_ev 4.493

PM7_Ionization_Energy_ev 9.982

PM7_Energy_Gap_ev 5.489

PM7_Global_Hardness_ev 2.7445

PM7_Global_Softness_ev 0.36436509382401167

PM7_Chemical_Potential_ev -7.2375

PM7_Electronigativity_ev 7.2375

PM7_Back_Donation_Energy_ev -0.686125

PM7_Electrophilicity_ev 9.54297800145746

OPENEYE_Name 3-[[(3~{R},4~{S})-3-azaniumyl-4-hydroxy-5-[[(1~{S})-1-[[(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentyl]ammonio]propanoate

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(C(CC[NH2+]CCC(=O)[O-])[NH3+])O

Canonical_SMILES COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@@H](CC[NH2+]CCC(=O)O)[NH3+])O)CC(C)C

InChI 1/C26H39N5O7/c1-15(2)12-20(30-25(36)23(34)18(27)8-10-28-11-9-22(32)33)24(35)31-21(26(37)38-3)13-16-14-29-19-7-5-4-6-17(16)19/h4-7,14-15,18,20-21,23,28-29,34H,8-13,27H2,1-3H3,(H,30,36)(H,31,35)(H,32,33)/p+1/fC26H40N5O7/h27-28,30-31H/q+1

InChI_3D 1S/C26H39N5O7/c1-15(2)12-20(30-25(36)23(34)18(27)8-10-28-11-9-22(32)33)24(35)31-21(26(37)38-3)13-16-14-29-19-7-5-4-6-17(16)19/h4-7,14-15,18,20-21,23,28-29,34H,8-13,27H2,1-3H3,(H,30,36)(H,31,35)(H,32,33)/p+2/t18-,20+,21+,23+/m1/s1

AuxInfo 1/1/N:13,14,15,1,2,3,4,18,17,21,20,19,16,5,25,7,6,26,8,22,24,11,23,9,10,12,28,31,27,29,30,34,36,37,32,33,35,38/E:(1,2)(32,33)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+OOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;;s7;s11;;;s17;s18;s9s19;s10;s12s16;s13s14s19;s18s23;s5s8;s26;s10s22;s9s24;s20s21;d9;d10;d11;d12;s11;s23;s12s15;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s28;s29;s30;s31;s37;s28;s31;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.4727,-2.8269,0;7.0688,-4.937,0;9.5405,-12.5456,0;5.1366,-1.3589,0;4.1885,-5.347,0;2.9284,-4.7049,0;6.2957,-.0718,0;3.2345,-1.9769,0;9.2315,-11.5945,0;7.9957,-7.7903,0;4.8306,-4.087,0;8.9226,-10.6435,0;8.3046,-8.7413,0;5.7816,-3.778,0;7.3777,-5.8881,0;4.1856,-1.6679,0;3.8795,-4.3959,0;7.6867,-6.8392,0;2.6938,1.3169,0;6.7356,-7.1482,0;6.0906,-4.7291,0;4.4945,-2.619,0;8.6136,-9.6924,0;6.1418,-2.0838,0;7.7379,-4.1939,0;8.8714,-13.2887,0;5.8798,-2.0281,0;10.5187,-12.7536,0;8.3288,-5.5791,0;5.3446,-.3808,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.664,-5.1925,0;3.7129,-5.5015,0;4.343,-5.8226,0;3.0829,-5.1805,0;2.7739,-4.2294,0;2.4529,-4.8594,0;6.1412,.4037,0;6.4502,-.5474,0;6.7712,.0827,0;2.759,-2.1314,0;3.389,-2.4524,0;8.756,-11.749,0;9.7071,-11.4401,0;7.5201,-7.9447,0;8.4712,-7.6358,0;4.9851,-4.5625,0;4.6761,-3.6114,0;8.447,-10.798,0;9.3981,-10.489,0;8.7802,-8.5868,0;7.8291,-8.8958,0;6.2572,-3.6235,0;6.9022,-6.0426,0;4.0311,-1.1924,0;3.725,-3.9204,0;8.1622,-6.6847,0;2.8483,1.7924,0;6.8901,-7.6237,0;6.5811,-6.6726,0;5.756,-5.1006,0;4.16,-2.9905,0;8.1381,-9.8469,0;8.4328,-5.0901,0;6.2601,-7.3026,0;9.0891,-9.5379,0;

Duplicates CHEMBL5191937_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191937_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191937_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191937_p7.sdf

Formula	C₂₆H₄₀N₅O₇
MW	534.63
InChIKey	MKKYXMZTDFKYBR-YGRXBHOHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	80
Rotat_Bonds	21
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	12
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-2.29
logP	-0.9195
PSA	202.07
MR	143.23
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.89848
PM7_Total_Energy_ev	-6724.27719
PM7_Electronic_Energy_ev	-71053.24059
PM7_Dipole_Debye	34.96779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.982
PM7_LUMO_Energy_ev	-4.493
PM7_COSMO_Area_square_ang	502.25
PM7_COSMO_Volue_cubic_ang	665.91
PM7_Electron_Affinity_ev	4.493
PM7_Ionization_Energy_ev	9.982
PM7_Energy_Gap_ev	5.489
PM7_Global_Hardness_ev	2.7445
PM7_Global_Softness_ev	0.36436509382401167
PM7_Chemical_Potential_ev	-7.2375
PM7_Electronigativity_ev	7.2375
PM7_Back_Donation_Energy_ev	-0.686125
PM7_Electrophilicity_ev	9.54297800145746
OPENEYE_Name	3-[[(3~{R},4~{S})-3-azaniumyl-4-hydroxy-5-[[(1~{S})-1-[[(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentyl]ammonio]propanoate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(C(CC[NH2+]CCC(=O)[O-])[NH3+])O
Canonical_SMILES	COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@@H](CC[NH2+]CCC(=O)O)[NH3+])O)CC(C)C
InChI	1/C26H39N5O7/c1-15(2)12-20(30-25(36)23(34)18(27)8-10-28-11-9-22(32)33)24(35)31-21(26(37)38-3)13-16-14-29-19-7-5-4-6-17(16)19/h4-7,14-15,18,20-21,23,28-29,34H,8-13,27H2,1-3H3,(H,30,36)(H,31,35)(H,32,33)/p+1/fC26H40N5O7/h27-28,30-31H/q+1
InChI_3D	1S/C26H39N5O7/c1-15(2)12-20(30-25(36)23(34)18(27)8-10-28-11-9-22(32)33)24(35)31-21(26(37)38-3)13-16-14-29-19-7-5-4-6-17(16)19/h4-7,14-15,18,20-21,23,28-29,34H,8-13,27H2,1-3H3,(H,30,36)(H,31,35)(H,32,33)/p+2/t18-,20+,21+,23+/m1/s1
AuxInfo	1/1/N:13,14,15,1,2,3,4,18,17,21,20,19,16,5,25,7,6,26,8,22,24,11,23,9,10,12,28,31,27,29,30,34,36,37,32,33,35,38/E:(1,2)(32,33)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+OOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;;s7;s11;;;s17;s18;s9s19;s10;s12s16;s13s14s19;s18s23;s5s8;s26;s10s22;s9s24;s20s21;d9;d10;d11;d12;s11;s23;s12s15;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s28;s29;s30;s31;s37;s28;s31;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.4727,-2.8269,0;7.0688,-4.937,0;9.5405,-12.5456,0;5.1366,-1.3589,0;4.1885,-5.347,0;2.9284,-4.7049,0;6.2957,-.0718,0;3.2345,-1.9769,0;9.2315,-11.5945,0;7.9957,-7.7903,0;4.8306,-4.087,0;8.9226,-10.6435,0;8.3046,-8.7413,0;5.7816,-3.778,0;7.3777,-5.8881,0;4.1856,-1.6679,0;3.8795,-4.3959,0;7.6867,-6.8392,0;2.6938,1.3169,0;6.7356,-7.1482,0;6.0906,-4.7291,0;4.4945,-2.619,0;8.6136,-9.6924,0;6.1418,-2.0838,0;7.7379,-4.1939,0;8.8714,-13.2887,0;5.8798,-2.0281,0;10.5187,-12.7536,0;8.3288,-5.5791,0;5.3446,-.3808,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.664,-5.1925,0;3.7129,-5.5015,0;4.343,-5.8226,0;3.0829,-5.1805,0;2.7739,-4.2294,0;2.4529,-4.8594,0;6.1412,.4037,0;6.4502,-.5474,0;6.7712,.0827,0;2.759,-2.1314,0;3.389,-2.4524,0;8.756,-11.749,0;9.7071,-11.4401,0;7.5201,-7.9447,0;8.4712,-7.6358,0;4.9851,-4.5625,0;4.6761,-3.6114,0;8.447,-10.798,0;9.3981,-10.489,0;8.7802,-8.5868,0;7.8291,-8.8958,0;6.2572,-3.6235,0;6.9022,-6.0426,0;4.0311,-1.1924,0;3.725,-3.9204,0;8.1622,-6.6847,0;2.8483,1.7924,0;6.8901,-7.6237,0;6.5811,-6.6726,0;5.756,-5.1006,0;4.16,-2.9905,0;8.1381,-9.8469,0;8.4328,-5.0901,0;6.2601,-7.3026,0;9.0891,-9.5379,0;
Duplicates	CHEMBL5191937_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191937_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191937_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191937_p7.sdf