CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101638_p7_t0 (1748)

Formula C₂₆H₃₉N₇O₃

MW 497.64

InChIKey NUJBKIKYVPKVRI-OHSKCBPGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 0.6344

PSA 90.39

MR 149.643

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 280.34712

PM7_Total_Energy_ev -5893.90372

PM7_Electronic_Energy_ev -61624.6564

PM7_Dipole_Debye 26.70675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.427

PM7_LUMO_Energy_ev -5.912

PM7_COSMO_Area_square_ang 486.72

PM7_COSMO_Volue_cubic_ang 615.25

PM7_Electron_Affinity_ev 5.912

PM7_Ionization_Energy_ev 12.427

PM7_Energy_Gap_ev 6.515

PM7_Global_Hardness_ev 3.2575

PM7_Global_Softness_ev 0.3069838833461243

PM7_Chemical_Potential_ev -9.1695

PM7_Electronigativity_ev 9.1695

PM7_Back_Donation_Energy_ev -0.814375

PM7_Electrophilicity_ev 12.9055610514198

OPENEYE_Name [(17~{R},19~{S},22~{S})-17-[(diethylammonio)methyl]-10-methyl-15-oxo-18,21-dioxa-2,10,12,14,16-pentazapentacyclo[11.9.0.0^{3,11}.0^{4,9}.0^{16,22}]docosa-1,3(11),4,6,8,12-hexaen-19-yl]methyl-diethyl-ammonium

SMILES c1ccc2c(c1)c3c(n2C)nc4c(n3)C5N(C(=O)N4)C(OC(CO5)C[NH+](CC)CC)C[NH+](CC)CC

Canonical_SMILES CC[NH+](C[C@H]1O[C@H](CO[C@@H]2N1C(=O)Nc1c2nc2c(n1)n(c1c2cccc1)C)C[NH+](CC)CC)CC

InChI 1/C26H37N7O3/c1-6-31(7-2)14-17-16-35-25-22-23(29-26(34)33(25)20(36-17)15-32(8-3)9-4)28-24-21(27-22)18-12-10-11-13-19(18)30(24)5/h10-13,17,20,25H,6-9,14-16H2,1-5H3,(H,28,29,34)/p+2/fC26H39N7O3/h29,31-32H/q+2

InChI_3D 1S/C26H37N7O3/c1-6-31(7-2)14-17-16-35-25-22-23(29-26(34)33(25)20(36-17)15-32(8-3)9-4)28-24-21(27-22)18-12-10-11-13-19(18)30(24)5/h10-13,17,20,25H,6-9,14-16H2,1-5H3,(H,28,29,34)/p+2/t17-,20+,25-/m0/s1

AuxInfo 1/1/N:16,17,18,19,20,23,24,25,26,1,2,3,4,21,22,12,14,5,7,15,6,8,10,9,13,11,27,28,30,29,32,33,31,34,35,36/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;;d6;s8;;;s8;s12;;;;;;;s14;s15;s16;s17;s18;s19;s6d8;s9d10;s7s9s20;s10s11;s11s13s15;s21s23s24;s22s25s26;d11;s12s13;s14s15;s1;s2;s3;s4;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;s32;s33;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;4.2007,.8929,0;2.5827,2.0685,0;4.3052,1.8874,0;6.0278,1.7064,0;5.358,-1.4629,0;5.0097,.3051,0;6.3575,-1.4928,0;6.8109,.2512,0;7.2114,-4.1892,0;9.054,-.6389,0;7.8172,4.1225,0;9.2497,1.6837,0;1.3053,4.187,0;7.2451,-1.9534,0;7.0624,1.219,0;7.672,-3.3017,0;8.5933,-1.5265,0;7.5656,3.1547,0;8.2819,1.9353,0;3.2872,.4862,0;3.4962,2.4752,0;1.6691,2.4752,0;5.2188,2.2941,0;5.9233,.7118,0;8.1327,-2.4141,0;7.314,2.1869,0;6.9413,2.1131,0;4.7581,-.6627,0;7.0041,-.73,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;5.4546,-1.9534,0;4.9012,-1.6662,0;5.3911,-.0182,0;6.2317,-1.9767,0;7.3106,.2362,0;6.7676,-3.9589,0;7.6552,-4.4196,0;6.9811,-4.633,0;9.4978,-.8692,0;8.6102,-.4086,0;9.2843,-.1951,0;8.3011,3.9967,0;7.3333,4.2483,0;7.943,4.6064,0;9.3755,2.1676,0;9.1239,1.1998,0;9.7336,1.5579,0;.8162,4.083,0;1.7944,4.2909,0;1.2013,4.676,0;7.0148,-2.3972,0;7.4754,-1.5096,0;6.5785,1.3448,0;7.5464,1.0932,0;8.1158,-3.532,0;7.2282,-3.0713,0;8.1495,-1.2962,0;9.0371,-1.7568,0;7.0817,3.2805,0;8.0495,3.0289,0;8.1561,1.4514,0;8.4077,2.4192,0;5.271,2.7914,0;8.5765,-2.6444,0;6.8301,2.3127,0;

Duplicates CHEMBL101638_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101638_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101638_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101638_p7_t0.sdf

Formula	C₂₆H₃₉N₇O₃
MW	497.64
InChIKey	NUJBKIKYVPKVRI-OHSKCBPGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	0.6344
PSA	90.39
MR	149.643
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	280.34712
PM7_Total_Energy_ev	-5893.90372
PM7_Electronic_Energy_ev	-61624.6564
PM7_Dipole_Debye	26.70675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.427
PM7_LUMO_Energy_ev	-5.912
PM7_COSMO_Area_square_ang	486.72
PM7_COSMO_Volue_cubic_ang	615.25
PM7_Electron_Affinity_ev	5.912
PM7_Ionization_Energy_ev	12.427
PM7_Energy_Gap_ev	6.515
PM7_Global_Hardness_ev	3.2575
PM7_Global_Softness_ev	0.3069838833461243
PM7_Chemical_Potential_ev	-9.1695
PM7_Electronigativity_ev	9.1695
PM7_Back_Donation_Energy_ev	-0.814375
PM7_Electrophilicity_ev	12.9055610514198
OPENEYE_Name	[(17~{R},19~{S},22~{S})-17-[(diethylammonio)methyl]-10-methyl-15-oxo-18,21-dioxa-2,10,12,14,16-pentazapentacyclo[11.9.0.0^{3,11}.0^{4,9}.0^{16,22}]docosa-1,3(11),4,6,8,12-hexaen-19-yl]methyl-diethyl-ammonium
SMILES	c1ccc2c(c1)c3c(n2C)nc4c(n3)C5N(C(=O)N4)C(OC(CO5)C[NH+](CC)CC)C[NH+](CC)CC
Canonical_SMILES	CC[NH+](C[C@H]1O[C@H](CO[C@@H]2N1C(=O)Nc1c2nc2c(n1)n(c1c2cccc1)C)C[NH+](CC)CC)CC
InChI	1/C26H37N7O3/c1-6-31(7-2)14-17-16-35-25-22-23(29-26(34)33(25)20(36-17)15-32(8-3)9-4)28-24-21(27-22)18-12-10-11-13-19(18)30(24)5/h10-13,17,20,25H,6-9,14-16H2,1-5H3,(H,28,29,34)/p+2/fC26H39N7O3/h29,31-32H/q+2
InChI_3D	1S/C26H37N7O3/c1-6-31(7-2)14-17-16-35-25-22-23(29-26(34)33(25)20(36-17)15-32(8-3)9-4)28-24-21(27-22)18-12-10-11-13-19(18)30(24)5/h10-13,17,20,25H,6-9,14-16H2,1-5H3,(H,28,29,34)/p+2/t17-,20+,25-/m0/s1
AuxInfo	1/1/N:16,17,18,19,20,23,24,25,26,1,2,3,4,21,22,12,14,5,7,15,6,8,10,9,13,11,27,28,30,29,32,33,31,34,35,36/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;;d6;s8;;;s8;s12;;;;;;;s14;s15;s16;s17;s18;s19;s6d8;s9d10;s7s9s20;s10s11;s11s13s15;s21s23s24;s22s25s26;d11;s12s13;s14s15;s1;s2;s3;s4;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;s32;s33;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;4.2007,.8929,0;2.5827,2.0685,0;4.3052,1.8874,0;6.0278,1.7064,0;5.358,-1.4629,0;5.0097,.3051,0;6.3575,-1.4928,0;6.8109,.2512,0;7.2114,-4.1892,0;9.054,-.6389,0;7.8172,4.1225,0;9.2497,1.6837,0;1.3053,4.187,0;7.2451,-1.9534,0;7.0624,1.219,0;7.672,-3.3017,0;8.5933,-1.5265,0;7.5656,3.1547,0;8.2819,1.9353,0;3.2872,.4862,0;3.4962,2.4752,0;1.6691,2.4752,0;5.2188,2.2941,0;5.9233,.7118,0;8.1327,-2.4141,0;7.314,2.1869,0;6.9413,2.1131,0;4.7581,-.6627,0;7.0041,-.73,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;5.4546,-1.9534,0;4.9012,-1.6662,0;5.3911,-.0182,0;6.2317,-1.9767,0;7.3106,.2362,0;6.7676,-3.9589,0;7.6552,-4.4196,0;6.9811,-4.633,0;9.4978,-.8692,0;8.6102,-.4086,0;9.2843,-.1951,0;8.3011,3.9967,0;7.3333,4.2483,0;7.943,4.6064,0;9.3755,2.1676,0;9.1239,1.1998,0;9.7336,1.5579,0;.8162,4.083,0;1.7944,4.2909,0;1.2013,4.676,0;7.0148,-2.3972,0;7.4754,-1.5096,0;6.5785,1.3448,0;7.5464,1.0932,0;8.1158,-3.532,0;7.2282,-3.0713,0;8.1495,-1.2962,0;9.0371,-1.7568,0;7.0817,3.2805,0;8.0495,3.0289,0;8.1561,1.4514,0;8.4077,2.4192,0;5.271,2.7914,0;8.5765,-2.6444,0;6.8301,2.3127,0;
Duplicates	CHEMBL101638_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101638_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101638_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101638_p7_t0.sdf