CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102253_p7 (2407)

Formula C₃₁H₄₃N₆O₂

MW 531.72

InChIKey GKRURKIYWNTTRY-QSLFVUOHNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 82

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.51

logP 1.9011

PSA 122.97

MR 163.787

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 564.94123

PM7_Total_Energy_ev -6070.24786

PM7_Electronic_Energy_ev -61276.8219

PM7_Dipole_Debye 58.64006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.933

PM7_LUMO_Energy_ev -8.286

PM7_COSMO_Area_square_ang 576.7

PM7_COSMO_Volue_cubic_ang 676.62

PM7_Electron_Affinity_ev 8.286

PM7_Ionization_Energy_ev 12.933

PM7_Energy_Gap_ev 4.647

PM7_Global_Hardness_ev 2.3235

PM7_Global_Softness_ev 0.43038519474930065

PM7_Chemical_Potential_ev -10.6095

PM7_Electronigativity_ev 10.6095

PM7_Back_Donation_Energy_ev -0.580875

PM7_Electrophilicity_ev 24.222399451258877

OPENEYE_Name 2-[[9-[4-[5-azaniumyl-4-(azaniumylmethyl)pentyl]anilino]-5-methoxy-acridine-4-carbonyl]amino]ethyl-dimethyl-ammonium

SMILES c1cc2c(c(c1)C(=O)NCC[NH+](C)C)nc3c(c2Nc4ccc(cc4)CCCC(C[NH3+])C[NH3+])cccc3OC

Canonical_SMILES [NH3+]CC(CCCc1ccc(cc1)Nc1c2cccc(c2nc2c1cccc2C(=O)NCC[NH+](C)C)OC)C[NH3+]

InChI 1/C31H40N6O2/c1-37(2)18-17-34-31(38)26-11-5-9-24-28(25-10-6-12-27(39-3)30(25)36-29(24)26)35-23-15-13-21(14-16-23)7-4-8-22(19-32)20-33/h5-6,9-16,22H,4,7-8,17-20,32-33H2,1-3H3,(H,34,38)(H,35,36)/p+3/fC31H43N6O2/h32-35,37H/q+3

InChI_3D 1S/C31H40N6O2/c1-37(2)18-17-34-31(38)26-11-5-9-24-28(25-10-6-12-27(39-3)30(25)36-29(24)26)35-23-15-13-21(14-16-23)7-4-8-22(19-32)20-33/h5-6,9-16,22H,4,7-8,17-20,32-33H2,1-3H3,(H,34,38)(H,35,36)/p+3

AuxInfo 1/1/N:21,22,23,25,1,2,24,26,3,4,5,10,6,7,8,9,27,28,29,30,14,31,17,11,12,13,19,18,15,16,20,33,34,36,35,32,37,38,39/E:(1,2)(13,14)(15,16)(19,20)(32,33)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;d6;s7;s2;s3;s4;d5;s6d7;d11s13;s12;s8d9;s11d12;d10s16;s13;;;;s14;s24;s25;;s27;;;s26s29s30;s15d16;s29;s30;s17s18;s20s27;s21s22s28;d20;s19s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s33;s34;s34;s35;s36;s33;s34;s37;/rC:;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.8537,3.1456,0;4.9822,4.6458,0;4.9845,2.6406,0;4.113,4.1409,0;5.2158,-1.0053,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;4.3422,-1.5068,0;.8676,-2.5033,0;-.9996,-6.0027,0;.0001,-7.003,0;5.2067,-3.0077,0;6.7128,4.6479,0;7.5775,5.1502,0;8.4422,5.6525,0;.0011,-4.003,0;.0007,-5.003,0;8.8045,7.0195,0;9.8092,5.2901,0;9.3068,6.1548,0;2.6038,-1.5046,0;8.3022,7.8842,0;10.3115,4.4255,0;2.5965,2.2567,0;.0014,-3.003,0;.0004,-6.003,0;1.7334,-3.0036,0;4.3412,-2.5068,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;6.2877,2.8974,0;4.9815,5.1458,0;4.9873,2.1407,0;3.68,4.391,0;5.6486,-1.2558,0;-.9997,-6.5027,0;-.9994,-5.5027,0;-1.4996,-6.0025,0;-.4999,-7.0029,0;.5001,-7.0032,0;-.0001,-7.503,0;5.4571,-2.5749,0;4.9562,-3.4404,0;5.6394,-3.2581,0;6.4616,5.0802,0;6.9639,4.2156,0;7.3263,5.5826,0;7.8286,4.7179,0;8.191,6.0849,0;8.6933,5.2202,0;.5011,-4.0032,0;-.4989,-4.0029,0;-.4993,-5.0029,0;.5007,-5.0032,0;8.3722,6.7684,0;9.2369,7.2707,0;10.2415,5.5413,0;9.3768,5.039,0;9.7392,6.406,0;7.8699,7.6331,0;8.7346,8.1354,0;10.7438,4.6766,0;9.8791,4.1743,0;2.1628,2.5055,0;-.4315,-2.7529,0;8.0511,8.3166,0;10.5626,3.9931,0;.5004,-6.0032,0;

Duplicates CHEMBL102253_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102253_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102253_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102253_p7.sdf

Formula	C₃₁H₄₃N₆O₂
MW	531.72
InChIKey	GKRURKIYWNTTRY-QSLFVUOHNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	82
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.51
logP	1.9011
PSA	122.97
MR	163.787
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	564.94123
PM7_Total_Energy_ev	-6070.24786
PM7_Electronic_Energy_ev	-61276.8219
PM7_Dipole_Debye	58.64006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.933
PM7_LUMO_Energy_ev	-8.286
PM7_COSMO_Area_square_ang	576.7
PM7_COSMO_Volue_cubic_ang	676.62
PM7_Electron_Affinity_ev	8.286
PM7_Ionization_Energy_ev	12.933
PM7_Energy_Gap_ev	4.647
PM7_Global_Hardness_ev	2.3235
PM7_Global_Softness_ev	0.43038519474930065
PM7_Chemical_Potential_ev	-10.6095
PM7_Electronigativity_ev	10.6095
PM7_Back_Donation_Energy_ev	-0.580875
PM7_Electrophilicity_ev	24.222399451258877
OPENEYE_Name	2-[[9-[4-[5-azaniumyl-4-(azaniumylmethyl)pentyl]anilino]-5-methoxy-acridine-4-carbonyl]amino]ethyl-dimethyl-ammonium
SMILES	c1cc2c(c(c1)C(=O)NCC[NH+](C)C)nc3c(c2Nc4ccc(cc4)CCCC(C[NH3+])C[NH3+])cccc3OC
Canonical_SMILES	[NH3+]CC(CCCc1ccc(cc1)Nc1c2cccc(c2nc2c1cccc2C(=O)NCC[NH+](C)C)OC)C[NH3+]
InChI	1/C31H40N6O2/c1-37(2)18-17-34-31(38)26-11-5-9-24-28(25-10-6-12-27(39-3)30(25)36-29(24)26)35-23-15-13-21(14-16-23)7-4-8-22(19-32)20-33/h5-6,9-16,22H,4,7-8,17-20,32-33H2,1-3H3,(H,34,38)(H,35,36)/p+3/fC31H43N6O2/h32-35,37H/q+3
InChI_3D	1S/C31H40N6O2/c1-37(2)18-17-34-31(38)26-11-5-9-24-28(25-10-6-12-27(39-3)30(25)36-29(24)26)35-23-15-13-21(14-16-23)7-4-8-22(19-32)20-33/h5-6,9-16,22H,4,7-8,17-20,32-33H2,1-3H3,(H,34,38)(H,35,36)/p+3
AuxInfo	1/1/N:21,22,23,25,1,2,24,26,3,4,5,10,6,7,8,9,27,28,29,30,14,31,17,11,12,13,19,18,15,16,20,33,34,36,35,32,37,38,39/E:(1,2)(13,14)(15,16)(19,20)(32,33)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;d6;s7;s2;s3;s4;d5;s6d7;d11s13;s12;s8d9;s11d12;d10s16;s13;;;;s14;s24;s25;;s27;;;s26s29s30;s15d16;s29;s30;s17s18;s20s27;s21s22s28;d20;s19s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s33;s34;s34;s35;s36;s33;s34;s37;/rC:;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.8537,3.1456,0;4.9822,4.6458,0;4.9845,2.6406,0;4.113,4.1409,0;5.2158,-1.0053,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;4.3422,-1.5068,0;.8676,-2.5033,0;-.9996,-6.0027,0;.0001,-7.003,0;5.2067,-3.0077,0;6.7128,4.6479,0;7.5775,5.1502,0;8.4422,5.6525,0;.0011,-4.003,0;.0007,-5.003,0;8.8045,7.0195,0;9.8092,5.2901,0;9.3068,6.1548,0;2.6038,-1.5046,0;8.3022,7.8842,0;10.3115,4.4255,0;2.5965,2.2567,0;.0014,-3.003,0;.0004,-6.003,0;1.7334,-3.0036,0;4.3412,-2.5068,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;6.2877,2.8974,0;4.9815,5.1458,0;4.9873,2.1407,0;3.68,4.391,0;5.6486,-1.2558,0;-.9997,-6.5027,0;-.9994,-5.5027,0;-1.4996,-6.0025,0;-.4999,-7.0029,0;.5001,-7.0032,0;-.0001,-7.503,0;5.4571,-2.5749,0;4.9562,-3.4404,0;5.6394,-3.2581,0;6.4616,5.0802,0;6.9639,4.2156,0;7.3263,5.5826,0;7.8286,4.7179,0;8.191,6.0849,0;8.6933,5.2202,0;.5011,-4.0032,0;-.4989,-4.0029,0;-.4993,-5.0029,0;.5007,-5.0032,0;8.3722,6.7684,0;9.2369,7.2707,0;10.2415,5.5413,0;9.3768,5.039,0;9.7392,6.406,0;7.8699,7.6331,0;8.7346,8.1354,0;10.7438,4.6766,0;9.8791,4.1743,0;2.1628,2.5055,0;-.4315,-2.7529,0;8.0511,8.3166,0;10.5626,3.9931,0;.5004,-6.0032,0;
Duplicates	CHEMBL102253_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102253_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102253_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102253_p7.sdf