CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186118_p7 (2527948)

Formula C₂₈H₅₂N₁₀O₇

MW 640.78

InChIKey QIMXRMRRRBBSHG-FLAFMFQSNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 98

Number_Heavy_Atoms 45

Number_Rings 3

Number_Bonds 100

Rotat_Bonds 22

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 17

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -5.28

logP -1.6471

PSA 240.73

MR 181.118

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.70272

PM7_Total_Energy_ev -8055.51785

PM7_Electronic_Energy_ev -97423.81778

PM7_Dipole_Debye 5.71486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.181

PM7_LUMO_Energy_ev -5.552

PM7_COSMO_Area_square_ang 562

PM7_COSMO_Volue_cubic_ang 796.8

PM7_Electron_Affinity_ev 5.552

PM7_Ionization_Energy_ev 14.181

PM7_Energy_Gap_ev 8.629

PM7_Global_Hardness_ev 4.3145

PM7_Global_Softness_ev 0.23177656738903696

PM7_Chemical_Potential_ev -9.8665

PM7_Electronigativity_ev 9.8665

PM7_Back_Donation_Energy_ev -1.078625

PM7_Electrophilicity_ev 11.28147204195156

OPENEYE_Name (2~{S})-6-azaniumyl-2-[4-[(2~{S})-2-[4-[[(1~{S})-1-[1-[(1~{S},2~{S})-1-carbamoyl-2-methyl-butyl]triazol-4-yl]-2-hydroxy-ethyl]carbamoyl]piperazin-1-ium-1-yl]-3-hydroxy-propanoyl]piperazin-1-ium-1-yl]hexanoate

SMILES c1c(nnn1C(C(=O)N)C(C)CC)C(CO)NC(=O)N2CC[NH+](CC2)C(C(=O)N3CC[NH+](CC3)C(C(=O)[O-])CCCC[NH3+])CO

Canonical_SMILES OC[C@@H](C(=O)N1CC[N@H+](CC1)[C@H](C(=O)O)CCCC[NH3+])[N@@H+]1CCN(CC1)C(=O)N[C@@H](c1nnn(c1)[C@@H]([C@H](CC)C)C(=O)N)CO

InChI 1/C28H50N10O7/c1-3-19(2)24(25(30)41)38-16-20(32-33-38)21(17-39)31-28(45)37-14-10-35(11-15-37)23(18-40)26(42)36-12-8-34(9-13-36)22(27(43)44)6-4-5-7-29/h16,19,21-24,39-40H,3-15,17-18,29H2,1-2H3,(H2,30,41)(H,31,45)(H,43,44)/p+2/fC28H52N10O7/h29,31,34-35H,30H2/q+2

InChI_3D 1S/C28H50N10O7/c1-3-19(2)24(25(30)41)38-16-20(32-33-38)21(17-39)31-28(45)37-14-10-35(11-15-37)23(18-40)26(42)36-12-8-34(9-13-36)22(27(43)44)6-4-5-7-29/h16,19,21-24,39-40H,3-15,17-18,29H2,1-2H3,(H2,30,41)(H,31,45)(H,43,44)/p+3/t19-,21+,22-,23-,24-/m0/s1

AuxInfo 1/1/N:15,16,17,18,19,20,21,13,14,11,12,7,8,9,10,1,22,23,28,2,24,27,25,26,4,3,5,6,37,36,38,29,30,35,34,32,33,31,44,45,40,39,41,43,42/E:(8,9)(10,11)(12,13)(14,15)(43,44)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+NN+NOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;;s9;s10;s7;s8;;;s15;;s18;s18;s19;;;s2s22;s3s23;s4;s5s20;s16s17s26;s2;d29;s1s26s30;s3s7s8;s6s9s10;s11s12s25;s13s14s27;s4;s21;s6s24;d3;d4;d5;d6;s5;s22;s23;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s36;s36;s37;s37;s38;s44;s45;s34;s35;s37;/rC:9.2431,-1.745,0;8.5216,-1.0527,0;.8674,-1.4976,0;12.1391,-1.1481,0;.5047,3.4953,0;6.2124,-2.3442,0;;1.7348,0,0;4.5858,-1.7531,0;4.8903,-3.461,0;3.5963,-1.9296,0;3.9009,-3.6374,0;0,1.0051,0;1.7348,1.0051,0;10.3823,-4.7416,0;12.1591,-3.384,0;10.8215,-3.8432,0;-1.5486,4.3806,0;-2.1928,5.1454,0;-.9043,3.6158,0;-2.8371,5.9102,0;7.7126,-2.2128,0;1.2334,-2.8636,0;7.5371,-1.2283,0;1.7334,-1.9976,0;11.6999,-2.0465,0;-.2601,2.851,0;11.2607,-2.9448,0;8.9601,-.1523,0;9.9523,-.2887,0;10.1277,-1.2779,0;.8674,-.4976,0;5.228,-2.5197,0;3.249,-2.8726,0;.8674,1.5126,0;13.1367,-1.0792,0;-3.4814,6.675,0;6.5526,-1.4038,0;.0014,-1.9976,0;11.5807,-.3185,0;.3292,4.4797,0;6.8567,-3.109,0;1.4451,3.1551,0;7.8882,-3.1972,0;.7334,-3.7297,0;9.1736,-2.2402,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;5.0188,-1.5031,0;4.4143,-1.2835,0;4.8918,-3.961,0;5.3831,-3.546,0;3.5963,-1.4296,0;3.1041,-1.8418,0;3.4693,-3.8899,0;4.0737,-4.1066,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;10.8315,-4.9612,0;9.9331,-4.522,0;10.1627,-5.1908,0;11.9395,-3.8332,0;12.3787,-2.9348,0;12.6083,-3.6036,0;10.3723,-3.6236,0;11.2707,-4.0628,0;-1.931,4.0585,0;-1.1662,4.7027,0;-1.8104,5.4676,0;-2.5752,4.8233,0;-1.2867,3.2937,0;-.5219,3.9379,0;-2.4547,6.2324,0;-3.2195,5.5881,0;8.2049,-2.125,0;7.2204,-2.3005,0;.8004,-2.6136,0;1.6664,-3.1136,0;7.4493,-.736,0;1.9834,-1.5646,0;12.1491,-2.2661,0;-.6425,2.5289,0;10.8115,-2.7253,0;13.416,-1.494,0;13.3563,-.63,0;-3.099,6.9972,0;-3.8638,6.3529,0;6.2305,-1.0214,0;8.3584,-3.3673,0;.2334,-3.7297,0;2.9291,-3.2569,0;1.1895,1.895,0;-3.8035,7.0574,0;

Duplicates CHEMBL5186118_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186118_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186118_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186118_p7.sdf

Formula	C₂₈H₅₂N₁₀O₇
MW	640.78
InChIKey	QIMXRMRRRBBSHG-FLAFMFQSNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	98
Number_Heavy_Atoms	45
Number_Rings	3
Number_Bonds	100
Rotat_Bonds	22
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	17
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-5.28
logP	-1.6471
PSA	240.73
MR	181.118
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.70272
PM7_Total_Energy_ev	-8055.51785
PM7_Electronic_Energy_ev	-97423.81778
PM7_Dipole_Debye	5.71486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.181
PM7_LUMO_Energy_ev	-5.552
PM7_COSMO_Area_square_ang	562
PM7_COSMO_Volue_cubic_ang	796.8
PM7_Electron_Affinity_ev	5.552
PM7_Ionization_Energy_ev	14.181
PM7_Energy_Gap_ev	8.629
PM7_Global_Hardness_ev	4.3145
PM7_Global_Softness_ev	0.23177656738903696
PM7_Chemical_Potential_ev	-9.8665
PM7_Electronigativity_ev	9.8665
PM7_Back_Donation_Energy_ev	-1.078625
PM7_Electrophilicity_ev	11.28147204195156
OPENEYE_Name	(2~{S})-6-azaniumyl-2-[4-[(2~{S})-2-[4-[[(1~{S})-1-[1-[(1~{S},2~{S})-1-carbamoyl-2-methyl-butyl]triazol-4-yl]-2-hydroxy-ethyl]carbamoyl]piperazin-1-ium-1-yl]-3-hydroxy-propanoyl]piperazin-1-ium-1-yl]hexanoate
SMILES	c1c(nnn1C(C(=O)N)C(C)CC)C(CO)NC(=O)N2CC[NH+](CC2)C(C(=O)N3CC[NH+](CC3)C(C(=O)[O-])CCCC[NH3+])CO
Canonical_SMILES	OC[C@@H](C(=O)N1CC[N@H+](CC1)[C@H](C(=O)O)CCCC[NH3+])[N@@H+]1CCN(CC1)C(=O)N[C@@H](c1nnn(c1)[C@@H]([C@H](CC)C)C(=O)N)CO
InChI	1/C28H50N10O7/c1-3-19(2)24(25(30)41)38-16-20(32-33-38)21(17-39)31-28(45)37-14-10-35(11-15-37)23(18-40)26(42)36-12-8-34(9-13-36)22(27(43)44)6-4-5-7-29/h16,19,21-24,39-40H,3-15,17-18,29H2,1-2H3,(H2,30,41)(H,31,45)(H,43,44)/p+2/fC28H52N10O7/h29,31,34-35H,30H2/q+2
InChI_3D	1S/C28H50N10O7/c1-3-19(2)24(25(30)41)38-16-20(32-33-38)21(17-39)31-28(45)37-14-10-35(11-15-37)23(18-40)26(42)36-12-8-34(9-13-36)22(27(43)44)6-4-5-7-29/h16,19,21-24,39-40H,3-15,17-18,29H2,1-2H3,(H2,30,41)(H,31,45)(H,43,44)/p+3/t19-,21+,22-,23-,24-/m0/s1
AuxInfo	1/1/N:15,16,17,18,19,20,21,13,14,11,12,7,8,9,10,1,22,23,28,2,24,27,25,26,4,3,5,6,37,36,38,29,30,35,34,32,33,31,44,45,40,39,41,43,42/E:(8,9)(10,11)(12,13)(14,15)(43,44)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+NN+NOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;;s9;s10;s7;s8;;;s15;;s18;s18;s19;;;s2s22;s3s23;s4;s5s20;s16s17s26;s2;d29;s1s26s30;s3s7s8;s6s9s10;s11s12s25;s13s14s27;s4;s21;s6s24;d3;d4;d5;d6;s5;s22;s23;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s36;s36;s37;s37;s38;s44;s45;s34;s35;s37;/rC:9.2431,-1.745,0;8.5216,-1.0527,0;.8674,-1.4976,0;12.1391,-1.1481,0;.5047,3.4953,0;6.2124,-2.3442,0;;1.7348,0,0;4.5858,-1.7531,0;4.8903,-3.461,0;3.5963,-1.9296,0;3.9009,-3.6374,0;0,1.0051,0;1.7348,1.0051,0;10.3823,-4.7416,0;12.1591,-3.384,0;10.8215,-3.8432,0;-1.5486,4.3806,0;-2.1928,5.1454,0;-.9043,3.6158,0;-2.8371,5.9102,0;7.7126,-2.2128,0;1.2334,-2.8636,0;7.5371,-1.2283,0;1.7334,-1.9976,0;11.6999,-2.0465,0;-.2601,2.851,0;11.2607,-2.9448,0;8.9601,-.1523,0;9.9523,-.2887,0;10.1277,-1.2779,0;.8674,-.4976,0;5.228,-2.5197,0;3.249,-2.8726,0;.8674,1.5126,0;13.1367,-1.0792,0;-3.4814,6.675,0;6.5526,-1.4038,0;.0014,-1.9976,0;11.5807,-.3185,0;.3292,4.4797,0;6.8567,-3.109,0;1.4451,3.1551,0;7.8882,-3.1972,0;.7334,-3.7297,0;9.1736,-2.2402,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;5.0188,-1.5031,0;4.4143,-1.2835,0;4.8918,-3.961,0;5.3831,-3.546,0;3.5963,-1.4296,0;3.1041,-1.8418,0;3.4693,-3.8899,0;4.0737,-4.1066,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;10.8315,-4.9612,0;9.9331,-4.522,0;10.1627,-5.1908,0;11.9395,-3.8332,0;12.3787,-2.9348,0;12.6083,-3.6036,0;10.3723,-3.6236,0;11.2707,-4.0628,0;-1.931,4.0585,0;-1.1662,4.7027,0;-1.8104,5.4676,0;-2.5752,4.8233,0;-1.2867,3.2937,0;-.5219,3.9379,0;-2.4547,6.2324,0;-3.2195,5.5881,0;8.2049,-2.125,0;7.2204,-2.3005,0;.8004,-2.6136,0;1.6664,-3.1136,0;7.4493,-.736,0;1.9834,-1.5646,0;12.1491,-2.2661,0;-.6425,2.5289,0;10.8115,-2.7253,0;13.416,-1.494,0;13.3563,-.63,0;-3.099,6.9972,0;-3.8638,6.3529,0;6.2305,-1.0214,0;8.3584,-3.3673,0;.2334,-3.7297,0;2.9291,-3.2569,0;1.1895,1.895,0;-3.8035,7.0574,0;
Duplicates	CHEMBL5186118_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186118_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186118_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186118_p7.sdf