CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102306_p7 (2456)

Formula C₂₇H₄₁N₇O₃

MW 511.67

InChIKey CGKYAZRUSFNWCE-QSQDUVKLNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 78

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.37

logP 0.5857

PSA 81.6

MR 154.544

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 278.0102

PM7_Total_Energy_ev -6043.70461

PM7_Electronic_Energy_ev -64990.22078

PM7_Dipole_Debye 26.56876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.37

PM7_LUMO_Energy_ev -5.835

PM7_COSMO_Area_square_ang 506.01

PM7_COSMO_Volue_cubic_ang 643.12

PM7_Electron_Affinity_ev 5.835

PM7_Ionization_Energy_ev 12.37

PM7_Energy_Gap_ev 6.535

PM7_Global_Hardness_ev 3.2675

PM7_Global_Softness_ev 0.306044376434583

PM7_Chemical_Potential_ev -9.1025

PM7_Electronigativity_ev 9.1025

PM7_Back_Donation_Energy_ev -0.816875

PM7_Electrophilicity_ev 12.678730872226472

OPENEYE_Name [(17~{R},19~{S},22~{S})-17-[(diethylammonio)methyl]-10,14-dimethyl-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)N4C)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)N(c1c2nc2c(n1)n(c1c2cccc1)C)C)C[NH+](CC)CC)CC

InChI 1/C27H39N7O3/c1-7-32(8-2)15-18-17-36-26-23-25(29-24-22(28-23)19-13-11-12-14-20(19)30(24)5)31(6)27(35)34(26)21(37-18)16-33(9-3)10-4/h11-14,18,21,26H,7-10,15-17H2,1-6H3/p+2/fC27H41N7O3/h32-33H/q+2

InChI_3D 1S/C27H39N7O3/c1-7-32(8-2)15-18-17-36-26-23-25(29-24-22(28-23)19-13-11-12-14-20(19)30(24)5)31(6)27(35)34(26)21(37-18)16-33(9-3)10-4/h11-14,18,21,26H,7-10,15-17H2,1-6H3/p+2/t18-,21+,26-/m0/s1

AuxInfo 1/1/N:16,17,18,19,20,21,24,25,26,27,1,2,3,4,22,23,12,14,5,7,15,6,8,9,10,13,11,28,29,30,31,33,34,32,35,36,37/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;;d6;s8;;;s8;s12;;;;;;;;s14;s15;s16;s17;s18;s19;s6d8;s9d10;s7s9s20;s10s11s21;s11s13s15;s22s24s25;s23s26s27;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;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s33;s34;/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;9.4809,-1.9871,0;8.7221,3.629,0;10.1546,1.1901,0;1.3053,4.187,0;5.4017,4.0346,0;7.2451,-1.9534,0;7.2511,1.9449,0;7.672,-3.3017,0;8.5933,-1.5265,0;8.4706,2.6612,0;9.1868,1.4417,0;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;8.219,1.6933,0;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;9.2506,-2.4309,0;9.7112,-1.5433,0;9.9247,-2.2174,0;8.2382,3.7548,0;9.2061,3.5032,0;8.8479,4.1129,0;10.0288,.7062,0;10.2804,1.6741,0;10.6386,1.0643,0;.8162,4.083,0;1.7944,4.2909,0;1.2013,4.676,0;4.9044,4.0868,0;5.899,3.9823,0;5.454,4.5318,0;7.0148,-2.3972,0;7.4754,-1.5096,0;6.7672,2.0707,0;7.3769,2.4288,0;8.1158,-3.532,0;7.2282,-3.0713,0;8.1495,-1.2962,0;8.8236,-1.0827,0;8.9545,2.5354,0;7.9866,2.7869,0;9.061,.9578,0;9.3126,1.9256,0;8.5765,-2.6444,0;8.0932,1.2094,0;

Duplicates CHEMBL102306_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102306_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102306_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102306_p7.sdf

Formula	C₂₇H₄₁N₇O₃
MW	511.67
InChIKey	CGKYAZRUSFNWCE-QSQDUVKLNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	78
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.37
logP	0.5857
PSA	81.6
MR	154.544
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	278.0102
PM7_Total_Energy_ev	-6043.70461
PM7_Electronic_Energy_ev	-64990.22078
PM7_Dipole_Debye	26.56876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.37
PM7_LUMO_Energy_ev	-5.835
PM7_COSMO_Area_square_ang	506.01
PM7_COSMO_Volue_cubic_ang	643.12
PM7_Electron_Affinity_ev	5.835
PM7_Ionization_Energy_ev	12.37
PM7_Energy_Gap_ev	6.535
PM7_Global_Hardness_ev	3.2675
PM7_Global_Softness_ev	0.306044376434583
PM7_Chemical_Potential_ev	-9.1025
PM7_Electronigativity_ev	9.1025
PM7_Back_Donation_Energy_ev	-0.816875
PM7_Electrophilicity_ev	12.678730872226472
OPENEYE_Name	[(17~{R},19~{S},22~{S})-17-[(diethylammonio)methyl]-10,14-dimethyl-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)N4C)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)N(c1c2nc2c(n1)n(c1c2cccc1)C)C)C[NH+](CC)CC)CC
InChI	1/C27H39N7O3/c1-7-32(8-2)15-18-17-36-26-23-25(29-24-22(28-23)19-13-11-12-14-20(19)30(24)5)31(6)27(35)34(26)21(37-18)16-33(9-3)10-4/h11-14,18,21,26H,7-10,15-17H2,1-6H3/p+2/fC27H41N7O3/h32-33H/q+2
InChI_3D	1S/C27H39N7O3/c1-7-32(8-2)15-18-17-36-26-23-25(29-24-22(28-23)19-13-11-12-14-20(19)30(24)5)31(6)27(35)34(26)21(37-18)16-33(9-3)10-4/h11-14,18,21,26H,7-10,15-17H2,1-6H3/p+2/t18-,21+,26-/m0/s1
AuxInfo	1/1/N:16,17,18,19,20,21,24,25,26,27,1,2,3,4,22,23,12,14,5,7,15,6,8,9,10,13,11,28,29,30,31,33,34,32,35,36,37/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;;d6;s8;;;s8;s12;;;;;;;;s14;s15;s16;s17;s18;s19;s6d8;s9d10;s7s9s20;s10s11s21;s11s13s15;s22s24s25;s23s26s27;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;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s33;s34;/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;9.4809,-1.9871,0;8.7221,3.629,0;10.1546,1.1901,0;1.3053,4.187,0;5.4017,4.0346,0;7.2451,-1.9534,0;7.2511,1.9449,0;7.672,-3.3017,0;8.5933,-1.5265,0;8.4706,2.6612,0;9.1868,1.4417,0;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;8.219,1.6933,0;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;9.2506,-2.4309,0;9.7112,-1.5433,0;9.9247,-2.2174,0;8.2382,3.7548,0;9.2061,3.5032,0;8.8479,4.1129,0;10.0288,.7062,0;10.2804,1.6741,0;10.6386,1.0643,0;.8162,4.083,0;1.7944,4.2909,0;1.2013,4.676,0;4.9044,4.0868,0;5.899,3.9823,0;5.454,4.5318,0;7.0148,-2.3972,0;7.4754,-1.5096,0;6.7672,2.0707,0;7.3769,2.4288,0;8.1158,-3.532,0;7.2282,-3.0713,0;8.1495,-1.2962,0;8.8236,-1.0827,0;8.9545,2.5354,0;7.9866,2.7869,0;9.061,.9578,0;9.3126,1.9256,0;8.5765,-2.6444,0;8.0932,1.2094,0;
Duplicates	CHEMBL102306_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102306_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102306_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102306_p7.sdf