CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199970_s0_p7_t0 (2542965)

Formula C₃₁H₅₄N₁₂O₅

MW 674.85

InChIKey VDFPUETXXCOQPY-WVSWLZELNA-R

Entry_Date 2023-10-01

Net_Charge 4

Number_Atoms 101

Number_Heavy_Atoms 48

Number_Rings 2

Number_Bonds 102

Rotat_Bonds 26

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 17

HB_Donor 9

HB_Acceptor 5

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -1.39

logP -1.3829

PSA 303.56

MR 191.591

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 733.36152

PM7_Total_Energy_ev -8182.09739

PM7_Electronic_Energy_ev -97946.49246

PM7_Dipole_Debye 45.86211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.105

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 624.58

PM7_COSMO_Volue_cubic_ang 859.68

PM7_Electron_Affinity_ev -0.297

PM7_Ionization_Energy_ev -1.991

PM7_Energy_Gap_ev 1.991

PM7_Global_Hardness_ev 0.9955

PM7_Global_Softness_ev 1.0045203415369162

PM7_Chemical_Potential_ev -3.4595

PM7_Electronigativity_ev 3.4595

PM7_Back_Donation_Energy_ev -0.248875

PM7_Electrophilicity_ev 6.011120165745856

OPENEYE_Name [amino-[[(4~{S})-5-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-(imidazol-4-ylium-4-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-4-[[(2~{S})-2,5-bis(azaniumyl)pentanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C(C[C+]2C=NC=N2)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCC[NH3+])[NH3+]

Canonical_SMILES [NH3+]CCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)C[C@@H]1C=NC=N1)C(C)C)CCCNC(=[NH2])N)[NH3+]

InChI 1/C31H48N12O5/c1-18(2)25(43-28(46)22(11-7-13-38-31(35)36)40-27(45)21(33)10-6-12-32)30(48)42-24(15-20-16-37-17-39-20)29(47)41-23(26(34)44)14-19-8-4-3-5-9-19/h3-5,8-9,16-18,21-25H,6-7,10-15,32-33H2,1-2H3,(H9-,34,35,36,38,40,41,42,43,44,45,46,47,48)/p+4/fC31H52N12O5/h32-33,38,40-43H,34-36H2/q+4

InChI_3D 1S/C31H51N12O5/c1-18(2)25(43-28(46)22(11-7-13-38-31(35)36)40-27(45)21(33)10-6-12-32)30(48)42-24(15-20-16-37-17-39-20)29(47)41-23(26(34)44)14-19-8-4-3-5-9-19/h3-5,8-9,16-18,20-25,38H,6-7,10-15,32-33,35-36H2,1-2H3,(H2,34,44)(H,40,45)(H,41,47)(H,42,48)(H,43,46)/p+2/t20-,21+,22+,23+,24+,25+/m1/s1

AuxInfo 1/6/N:16,17,1,2,3,20,21,4,5,22,23,24,25,18,19,7,8,31,6,9,28,29,26,27,30,10,12,13,11,14,15,37,38,35,33,36,34,43,32,41,39,40,42,44,46,47,45,48/E:(1,2)(4,5)(8,9)(35,36)/F:m/E:m/CRV:20+1,44-1/rA:100cCCCCCCCCC+CCCCCCCCCCCCCCCCCCCCCCNN+NNNN+N+NNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;;;;;;;;s6;s9;;;s20;s21;s20;s21;s10s18;s11s19;s12s22;s13s23;s14;s16s17s30;d8s9;d15;d7s8;s10;s15;s24;s28;s11s26;s14s27;s12s29;s13s30;s15s25;d10;d11;d12;d13;d14;s1;s2;s3;s4;s5;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s33;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s33;s37;s38;/rC:.3538,6.21,0;.565,5.2325,0;-.5965,6.5214,0;-.1818,4.5596,0;-1.3432,5.8485,0;-1.1397,4.8642,0;;1.3131,.9519,0;-.3065,.9519,0;-3.2948,4.2682,0;-3.16,1.8779,0;-7.1365,-1.525,0;-4.6996,-.4949,0;-3.4956,.4097,0;-1.7867,-3.9275,0;-5.5773,1.2261,0;-5.5038,2.6384,0;-1.8825,4.1948,0;-1.2577,1.2606,0;-6.5406,-3.6802,0;-4.1036,-2.6501,0;-7.21,-2.9373,0;-4.7731,-1.9072,0;-5.8712,-4.4231,0;-3.4342,-3.3929,0;-2.6254,3.5253,0;-2.2089,1.5692,0;-7.8794,-2.1945,0;-5.4425,-1.1643,0;-4.165,1.1526,0;-4.8344,1.8955,0;.5007,1.5426,0;-1.4781,-2.9764,0;1.0014,0,0;-4.2729,4.0599,0;-1.1173,-4.6704,0;-5.2018,-5.166,0;-8.5488,-1.4516,0;-3.3683,2.8559,0;-2.5175,.618,0;-6.1854,-1.8337,0;-4.9079,.4832,0;-2.7648,-4.1358,0;-2.9862,5.2194,0;-3.9029,1.2084,0;-7.3448,-.547,0;-3.7484,-.8035,0;-3.8042,-.5414,0;.7253,6.5447,0;1.0408,5.0788,0;-.6999,7.0106,0;-.0762,4.0709,0;-1.8183,6.0042,0;-.2944,-.4041,0;1.7888,1.1058,0;-5.2426,.8547,0;-5.912,1.5975,0;-5.9487,.8914,0;-5.8753,2.3037,0;-5.1324,2.9731,0;-5.8385,3.0098,0;-1.5478,3.8233,0;-2.2173,4.5662,0;-1.412,.785,0;-1.1034,1.7361,0;-6.1691,-3.3455,0;-6.912,-4.0149,0;-4.4751,-2.9848,0;-3.7322,-2.3153,0;-7.5814,-3.2721,0;-6.8386,-2.6026,0;-5.1445,-2.2419,0;-4.4016,-1.5725,0;-5.4997,-4.0884,0;-6.2426,-4.7578,0;-3.0628,-3.0582,0;-3.8057,-3.7276,0;-2.2907,3.1539,0;-2.0545,2.0448,0;-8.2509,-2.5292,0;-5.7772,-.7928,0;-3.7935,1.4873,0;-4.463,2.2302,0;-1.8128,-2.6049,0;-4.4272,3.5843,0;-4.6076,4.4314,0;-1.2716,-5.146,0;-.6283,-4.5663,0;-4.8303,-4.8313,0;-5.5732,-5.5007,0;-8.9203,-1.7863,0;-8.8835,-1.0801,0;-3.8439,3.0102,0;-2.1828,.2466,0;-6.0812,-2.3227,0;-5.3835,.6375,0;-2.9191,-4.6114,0;-.9891,-2.8722,0;-4.867,-5.5375,0;-8.1774,-1.1169,0;

Duplicates CHEMBL5199970_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199970_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199970_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199970_s0_p7_t0.sdf

Formula	C₃₁H₅₄N₁₂O₅
MW	674.85
InChIKey	VDFPUETXXCOQPY-WVSWLZELNA-R
Entry_Date	2023-10-01
Net_Charge	4
Number_Atoms	101
Number_Heavy_Atoms	48
Number_Rings	2
Number_Bonds	102
Rotat_Bonds	26
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	17
HB_Donor	9
HB_Acceptor	5
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-1.39
logP	-1.3829
PSA	303.56
MR	191.591
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	733.36152
PM7_Total_Energy_ev	-8182.09739
PM7_Electronic_Energy_ev	-97946.49246
PM7_Dipole_Debye	45.86211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.105
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	624.58
PM7_COSMO_Volue_cubic_ang	859.68
PM7_Electron_Affinity_ev	-0.297
PM7_Ionization_Energy_ev	-1.991
PM7_Energy_Gap_ev	1.991
PM7_Global_Hardness_ev	0.9955
PM7_Global_Softness_ev	1.0045203415369162
PM7_Chemical_Potential_ev	-3.4595
PM7_Electronigativity_ev	3.4595
PM7_Back_Donation_Energy_ev	-0.248875
PM7_Electrophilicity_ev	6.011120165745856
OPENEYE_Name	[amino-[[(4~{S})-5-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-(imidazol-4-ylium-4-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-4-[[(2~{S})-2,5-bis(azaniumyl)pentanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C(C[C+]2C=NC=N2)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCC[NH3+])[NH3+]
Canonical_SMILES	[NH3+]CCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)C[C@@H]1C=NC=N1)C(C)C)CCCNC(=[NH2])N)[NH3+]
InChI	1/C31H48N12O5/c1-18(2)25(43-28(46)22(11-7-13-38-31(35)36)40-27(45)21(33)10-6-12-32)30(48)42-24(15-20-16-37-17-39-20)29(47)41-23(26(34)44)14-19-8-4-3-5-9-19/h3-5,8-9,16-18,21-25H,6-7,10-15,32-33H2,1-2H3,(H9-,34,35,36,38,40,41,42,43,44,45,46,47,48)/p+4/fC31H52N12O5/h32-33,38,40-43H,34-36H2/q+4
InChI_3D	1S/C31H51N12O5/c1-18(2)25(43-28(46)22(11-7-13-38-31(35)36)40-27(45)21(33)10-6-12-32)30(48)42-24(15-20-16-37-17-39-20)29(47)41-23(26(34)44)14-19-8-4-3-5-9-19/h3-5,8-9,16-18,20-25,38H,6-7,10-15,32-33,35-36H2,1-2H3,(H2,34,44)(H,40,45)(H,41,47)(H,42,48)(H,43,46)/p+2/t20-,21+,22+,23+,24+,25+/m1/s1
AuxInfo	1/6/N:16,17,1,2,3,20,21,4,5,22,23,24,25,18,19,7,8,31,6,9,28,29,26,27,30,10,12,13,11,14,15,37,38,35,33,36,34,43,32,41,39,40,42,44,46,47,45,48/E:(1,2)(4,5)(8,9)(35,36)/F:m/E:m/CRV:20+1,44-1/rA:100cCCCCCCCCC+CCCCCCCCCCCCCCCCCCCCCCNN+NNNN+N+NNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;;;;;;;;s6;s9;;;s20;s21;s20;s21;s10s18;s11s19;s12s22;s13s23;s14;s16s17s30;d8s9;d15;d7s8;s10;s15;s24;s28;s11s26;s14s27;s12s29;s13s30;s15s25;d10;d11;d12;d13;d14;s1;s2;s3;s4;s5;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s33;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s33;s37;s38;/rC:.3538,6.21,0;.565,5.2325,0;-.5965,6.5214,0;-.1818,4.5596,0;-1.3432,5.8485,0;-1.1397,4.8642,0;;1.3131,.9519,0;-.3065,.9519,0;-3.2948,4.2682,0;-3.16,1.8779,0;-7.1365,-1.525,0;-4.6996,-.4949,0;-3.4956,.4097,0;-1.7867,-3.9275,0;-5.5773,1.2261,0;-5.5038,2.6384,0;-1.8825,4.1948,0;-1.2577,1.2606,0;-6.5406,-3.6802,0;-4.1036,-2.6501,0;-7.21,-2.9373,0;-4.7731,-1.9072,0;-5.8712,-4.4231,0;-3.4342,-3.3929,0;-2.6254,3.5253,0;-2.2089,1.5692,0;-7.8794,-2.1945,0;-5.4425,-1.1643,0;-4.165,1.1526,0;-4.8344,1.8955,0;.5007,1.5426,0;-1.4781,-2.9764,0;1.0014,0,0;-4.2729,4.0599,0;-1.1173,-4.6704,0;-5.2018,-5.166,0;-8.5488,-1.4516,0;-3.3683,2.8559,0;-2.5175,.618,0;-6.1854,-1.8337,0;-4.9079,.4832,0;-2.7648,-4.1358,0;-2.9862,5.2194,0;-3.9029,1.2084,0;-7.3448,-.547,0;-3.7484,-.8035,0;-3.8042,-.5414,0;.7253,6.5447,0;1.0408,5.0788,0;-.6999,7.0106,0;-.0762,4.0709,0;-1.8183,6.0042,0;-.2944,-.4041,0;1.7888,1.1058,0;-5.2426,.8547,0;-5.912,1.5975,0;-5.9487,.8914,0;-5.8753,2.3037,0;-5.1324,2.9731,0;-5.8385,3.0098,0;-1.5478,3.8233,0;-2.2173,4.5662,0;-1.412,.785,0;-1.1034,1.7361,0;-6.1691,-3.3455,0;-6.912,-4.0149,0;-4.4751,-2.9848,0;-3.7322,-2.3153,0;-7.5814,-3.2721,0;-6.8386,-2.6026,0;-5.1445,-2.2419,0;-4.4016,-1.5725,0;-5.4997,-4.0884,0;-6.2426,-4.7578,0;-3.0628,-3.0582,0;-3.8057,-3.7276,0;-2.2907,3.1539,0;-2.0545,2.0448,0;-8.2509,-2.5292,0;-5.7772,-.7928,0;-3.7935,1.4873,0;-4.463,2.2302,0;-1.8128,-2.6049,0;-4.4272,3.5843,0;-4.6076,4.4314,0;-1.2716,-5.146,0;-.6283,-4.5663,0;-4.8303,-4.8313,0;-5.5732,-5.5007,0;-8.9203,-1.7863,0;-8.8835,-1.0801,0;-3.8439,3.0102,0;-2.1828,.2466,0;-6.0812,-2.3227,0;-5.3835,.6375,0;-2.9191,-4.6114,0;-.9891,-2.8722,0;-4.867,-5.5375,0;-8.1774,-1.1169,0;
Duplicates	CHEMBL5199970_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199970_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199970_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199970_s0_p7_t0.sdf