CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104228_p0_t1 (4377)

Formula C₄₁H₅₂N₉O₆

MW 766.92

InChIKey XIWBQKQDZZRIHI-HWRGYNGHNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 108

Number_Heavy_Atoms 56

Number_Rings 6

Number_Bonds 113

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 15

HB_Donor 11

HB_Acceptor 6

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 2.08

logP -0.1977

PSA 201.76

MR 226.409

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 335.99283

PM7_Total_Energy_ev -9163.5299

PM7_Electronic_Energy_ev -118957.33991

PM7_Dipole_Debye 28.25586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.73

PM7_LUMO_Energy_ev -6.586

PM7_COSMO_Area_square_ang 669.33

PM7_COSMO_Volue_cubic_ang 915.83

PM7_Electron_Affinity_ev 6.586

PM7_Ionization_Energy_ev 13.73

PM7_Energy_Gap_ev 7.144

PM7_Global_Hardness_ev 3.572

PM7_Global_Softness_ev 0.2799552071668533

PM7_Chemical_Potential_ev -10.158

PM7_Electronigativity_ev 10.158

PM7_Back_Donation_Energy_ev -0.893

PM7_Electrophilicity_ev 14.44358398656215

OPENEYE_Name bis[2-[[4-[2-(dimethylammonio)ethylcarbamoyl]-7-hydroxy-9-oxo-10~{H}-acridin-1-yl]amino]ethyl]-methyl-ammonium

SMILES c1cc(c2c(c1C(=O)NCC[NH+](C)C)[nH]c3ccc(cc3c2=O)O)NCC[NH+](C)CCNc4ccc(c5c4c(=O)c6cc(ccc6[nH]5)O)C(=O)NCC[NH+](C)C

Canonical_SMILES C[NH+](CCNc1ccc(c2c1c(=O)c1c([nH]2)ccc(c1)O)C(=O)NCC[NH+](C)C)CCNc1ccc(c2c1c(=O)c1c([nH]2)ccc(c1)O)C(=O)NCC[NH+](C)C

InChI 1/C41H49N9O6/c1-48(2)18-14-44-40(55)26-8-12-32(34-36(26)46-30-10-6-24(51)22-28(30)38(34)53)42-16-20-50(5)21-17-43-33-13-9-27(41(56)45-15-19-49(3)4)37-35(33)39(54)29-23-25(52)7-11-31(29)47-37/h6-13,22-23,42-43,51-52H,14-21H2,1-5H3,(H,44,55)(H,45,56)(H,46,53)(H,47,54)/p+3/fC41H52N9O6/h44-50H/q+3

InChI_3D 1S/C41H49N9O6/c1-48(2)18-14-44-40(55)26-8-12-32(34-36(26)46-30-10-6-24(51)22-28(30)38(34)53)42-16-20-50(5)21-17-43-33-13-9-27(41(56)45-15-19-49(3)4)37-35(33)39(54)29-23-25(52)7-11-31(29)47-37/h6-13,22-23,42-43,51-52H,14-21H2,1-5H3,(H,44,55)(H,45,56)(H,46,53)(H,47,54)/p+3

AuxInfo 1/1/N:29,30,31,32,33,7,8,1,2,3,4,5,6,36,37,34,35,40,41,38,39,9,10,23,24,15,16,11,12,17,18,21,22,13,14,19,20,25,26,27,28,44,45,46,47,42,43,48,49,50,55,56,51,52,53,54/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(40,41)(42,43)(44,45)(46,47)(48,49)(51,52)(53,54)(55,56)/gE:(1,2)(3,4)/F:m/E:m/rA:108nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;;;s9;s10;;;s1;s2;s3d11;s4d12;s13d15;s14d16;s5d13;s6d14;s7d9;s8d10;s11s13;s12s14;s15;s16;;;;;;;;;;s34;s35;s36;s37;s17s19;s18s20;s21s34;s22s35;s27s36;s28s37;s29s30s40;s31s32s41;s33s38s39;d25;d26;d27;d28;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s55;s56;/rC:0,-1.0057,0;-3.4604,7.0215,0;4.3422,-1.5068,0;-7.8026,7.5226,0;;-3.4604,6.0158,0;5.2158,-1.0053,0;-8.6762,7.0211,0;4.3415,.5094,0;-7.8019,5.5064,0;3.4735,.0022,0;-6.9339,6.0136,0;1.7358,0,0;-5.1962,6.0158,0;.8679,-1.5033,0;-4.3283,7.5191,0;3.4738,-1.0059,0;-6.9342,7.0217,0;1.7371,-1.0057,0;-5.1975,7.0215,0;.8679,.5079,0;-4.3283,5.5079,0;5.2154,.0028,0;-8.6758,6.013,0;2.6012,.5067,0;-6.0616,5.5091,0;.8676,-2.5033,0;-4.3277,9.2691,0;-.9996,-6.0027,0;.0001,-7.003,0;-4.1926,12.7691,0;-5.1923,13.7694,0;-1.2302,3.8739,0;.0019,2.0079,0;-3.4622,4.0079,0;.0011,-4.003,0;-5.1932,10.7694,0;-.8642,2.5079,0;-2.5962,3.5079,0;.0007,-5.003,0;-5.1929,11.7694,0;2.6038,-1.5046,0;-6.0642,7.5204,0;.8679,1.5079,0;-4.3283,4.5079,0;.0014,-3.003,0;-5.1936,9.7694,0;.0004,-6.003,0;-5.1926,12.7694,0;-1.7302,3.0079,0;2.5985,1.5067,0;-6.0589,4.5091,0;1.7334,-3.0036,0;-3.4615,9.7688,0;6.0818,.5022,0;-9.5421,5.5136,0;-.4326,-1.2564,0;-3.0277,7.2722,0;4.3417,-2.0068,0;-7.802,8.0226,0;-.4337,.2487,0;-3.0266,5.7671,0;5.6486,-1.2557,0;-9.1089,7.2715,0;4.3406,1.0094,0;-7.801,5.0064,0;-.9994,-5.5027,0;-.9997,-6.5027,0;-1.4996,-6.0025,0;.5001,-7.0032,0;-.4999,-7.0029,0;-.0001,-7.503,0;-4.1927,12.2691,0;-4.1924,13.2691,0;-3.6926,12.7689,0;-4.6923,13.7692,0;-5.6923,13.7695,0;-5.1921,14.2694,0;-.7972,3.6239,0;-1.6632,4.1239,0;-.9802,4.3069,0;.2519,2.4409,0;-.2481,1.5749,0;-3.7122,3.5749,0;-3.2122,4.4409,0;.5011,-4.0032,0;-.4989,-4.0029,0;-4.6932,10.7692,0;-5.6932,10.7695,0;-1.1142,2.0749,0;-.6142,2.9409,0;-2.3462,3.9409,0;-2.8462,3.0749,0;-.4993,-5.0029,0;.5007,-5.0032,0;-4.6929,11.7692,0;-5.6929,11.7695,0;2.6033,-2.0046,0;-6.0637,8.0204,0;1.3009,1.7579,0;-4.7613,4.2579,0;-.4315,-2.7529,0;-5.6266,9.5195,0;.5004,-6.0032,0;-5.6926,12.7695,0;-1.9802,2.5749,0;6.0821,1.0022,0;-9.5425,5.0136,0;

Duplicates CHEMBL104228_p0_t1;CHEMBL104228_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104228_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104228_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104228_p0_t1.sdf

Formula	C₄₁H₅₂N₉O₆
MW	766.92
InChIKey	XIWBQKQDZZRIHI-HWRGYNGHNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	108
Number_Heavy_Atoms	56
Number_Rings	6
Number_Bonds	113
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	15
HB_Donor	11
HB_Acceptor	6
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	2.08
logP	-0.1977
PSA	201.76
MR	226.409
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	335.99283
PM7_Total_Energy_ev	-9163.5299
PM7_Electronic_Energy_ev	-118957.33991
PM7_Dipole_Debye	28.25586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.73
PM7_LUMO_Energy_ev	-6.586
PM7_COSMO_Area_square_ang	669.33
PM7_COSMO_Volue_cubic_ang	915.83
PM7_Electron_Affinity_ev	6.586
PM7_Ionization_Energy_ev	13.73
PM7_Energy_Gap_ev	7.144
PM7_Global_Hardness_ev	3.572
PM7_Global_Softness_ev	0.2799552071668533
PM7_Chemical_Potential_ev	-10.158
PM7_Electronigativity_ev	10.158
PM7_Back_Donation_Energy_ev	-0.893
PM7_Electrophilicity_ev	14.44358398656215
OPENEYE_Name	bis[2-[[4-[2-(dimethylammonio)ethylcarbamoyl]-7-hydroxy-9-oxo-10~{H}-acridin-1-yl]amino]ethyl]-methyl-ammonium
SMILES	c1cc(c2c(c1C(=O)NCC[NH+](C)C)[nH]c3ccc(cc3c2=O)O)NCC[NH+](C)CCNc4ccc(c5c4c(=O)c6cc(ccc6[nH]5)O)C(=O)NCC[NH+](C)C
Canonical_SMILES	C[NH+](CCNc1ccc(c2c1c(=O)c1c([nH]2)ccc(c1)O)C(=O)NCC[NH+](C)C)CCNc1ccc(c2c1c(=O)c1c([nH]2)ccc(c1)O)C(=O)NCC[NH+](C)C
InChI	1/C41H49N9O6/c1-48(2)18-14-44-40(55)26-8-12-32(34-36(26)46-30-10-6-24(51)22-28(30)38(34)53)42-16-20-50(5)21-17-43-33-13-9-27(41(56)45-15-19-49(3)4)37-35(33)39(54)29-23-25(52)7-11-31(29)47-37/h6-13,22-23,42-43,51-52H,14-21H2,1-5H3,(H,44,55)(H,45,56)(H,46,53)(H,47,54)/p+3/fC41H52N9O6/h44-50H/q+3
InChI_3D	1S/C41H49N9O6/c1-48(2)18-14-44-40(55)26-8-12-32(34-36(26)46-30-10-6-24(51)22-28(30)38(34)53)42-16-20-50(5)21-17-43-33-13-9-27(41(56)45-15-19-49(3)4)37-35(33)39(54)29-23-25(52)7-11-31(29)47-37/h6-13,22-23,42-43,51-52H,14-21H2,1-5H3,(H,44,55)(H,45,56)(H,46,53)(H,47,54)/p+3
AuxInfo	1/1/N:29,30,31,32,33,7,8,1,2,3,4,5,6,36,37,34,35,40,41,38,39,9,10,23,24,15,16,11,12,17,18,21,22,13,14,19,20,25,26,27,28,44,45,46,47,42,43,48,49,50,55,56,51,52,53,54/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(40,41)(42,43)(44,45)(46,47)(48,49)(51,52)(53,54)(55,56)/gE:(1,2)(3,4)/F:m/E:m/rA:108nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;;;s9;s10;;;s1;s2;s3d11;s4d12;s13d15;s14d16;s5d13;s6d14;s7d9;s8d10;s11s13;s12s14;s15;s16;;;;;;;;;;s34;s35;s36;s37;s17s19;s18s20;s21s34;s22s35;s27s36;s28s37;s29s30s40;s31s32s41;s33s38s39;d25;d26;d27;d28;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s55;s56;/rC:0,-1.0057,0;-3.4604,7.0215,0;4.3422,-1.5068,0;-7.8026,7.5226,0;;-3.4604,6.0158,0;5.2158,-1.0053,0;-8.6762,7.0211,0;4.3415,.5094,0;-7.8019,5.5064,0;3.4735,.0022,0;-6.9339,6.0136,0;1.7358,0,0;-5.1962,6.0158,0;.8679,-1.5033,0;-4.3283,7.5191,0;3.4738,-1.0059,0;-6.9342,7.0217,0;1.7371,-1.0057,0;-5.1975,7.0215,0;.8679,.5079,0;-4.3283,5.5079,0;5.2154,.0028,0;-8.6758,6.013,0;2.6012,.5067,0;-6.0616,5.5091,0;.8676,-2.5033,0;-4.3277,9.2691,0;-.9996,-6.0027,0;.0001,-7.003,0;-4.1926,12.7691,0;-5.1923,13.7694,0;-1.2302,3.8739,0;.0019,2.0079,0;-3.4622,4.0079,0;.0011,-4.003,0;-5.1932,10.7694,0;-.8642,2.5079,0;-2.5962,3.5079,0;.0007,-5.003,0;-5.1929,11.7694,0;2.6038,-1.5046,0;-6.0642,7.5204,0;.8679,1.5079,0;-4.3283,4.5079,0;.0014,-3.003,0;-5.1936,9.7694,0;.0004,-6.003,0;-5.1926,12.7694,0;-1.7302,3.0079,0;2.5985,1.5067,0;-6.0589,4.5091,0;1.7334,-3.0036,0;-3.4615,9.7688,0;6.0818,.5022,0;-9.5421,5.5136,0;-.4326,-1.2564,0;-3.0277,7.2722,0;4.3417,-2.0068,0;-7.802,8.0226,0;-.4337,.2487,0;-3.0266,5.7671,0;5.6486,-1.2557,0;-9.1089,7.2715,0;4.3406,1.0094,0;-7.801,5.0064,0;-.9994,-5.5027,0;-.9997,-6.5027,0;-1.4996,-6.0025,0;.5001,-7.0032,0;-.4999,-7.0029,0;-.0001,-7.503,0;-4.1927,12.2691,0;-4.1924,13.2691,0;-3.6926,12.7689,0;-4.6923,13.7692,0;-5.6923,13.7695,0;-5.1921,14.2694,0;-.7972,3.6239,0;-1.6632,4.1239,0;-.9802,4.3069,0;.2519,2.4409,0;-.2481,1.5749,0;-3.7122,3.5749,0;-3.2122,4.4409,0;.5011,-4.0032,0;-.4989,-4.0029,0;-4.6932,10.7692,0;-5.6932,10.7695,0;-1.1142,2.0749,0;-.6142,2.9409,0;-2.3462,3.9409,0;-2.8462,3.0749,0;-.4993,-5.0029,0;.5007,-5.0032,0;-4.6929,11.7692,0;-5.6929,11.7695,0;2.6033,-2.0046,0;-6.0637,8.0204,0;1.3009,1.7579,0;-4.7613,4.2579,0;-.4315,-2.7529,0;-5.6266,9.5195,0;.5004,-6.0032,0;-5.6926,12.7695,0;-1.9802,2.5749,0;6.0821,1.0022,0;-9.5425,5.0136,0;
Duplicates	CHEMBL104228_p0_t1;CHEMBL104228_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104228_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104228_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104228_p0_t1.sdf