CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101478_p0_t1 (1562)

Formula C₂₆H₃₅N₅O₆

MW 513.59

InChIKey KBGYNIMZFLTVQC-VXKQSUQFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.3

logP 2.1906

PSA 132.27

MR 147.272

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 211.49816

PM7_Total_Energy_ev -6350.81848

PM7_Electronic_Energy_ev -64561.98647

PM7_Dipole_Debye 22.8988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.577

PM7_LUMO_Energy_ev -7.44

PM7_COSMO_Area_square_ang 492.54

PM7_COSMO_Volue_cubic_ang 627.12

PM7_Electron_Affinity_ev 7.44

PM7_Ionization_Energy_ev 13.577

PM7_Energy_Gap_ev 6.137

PM7_Global_Hardness_ev 3.0685

PM7_Global_Softness_ev 0.32589212970506765

PM7_Chemical_Potential_ev -10.5085

PM7_Electronigativity_ev 10.5085

PM7_Back_Donation_Energy_ev -0.767125

PM7_Electrophilicity_ev 17.993901295421214

OPENEYE_Name 3-[[4-[bis(2-acetoxyethyl)amino]-1-nitro-acridin-10-ium-9-yl]amino]propyl-dimethyl-ammonium

SMILES c1ccc2c(c1)c(c3c([nH+]2)c(ccc3N(=O)=O)N(CCOC(=O)C)CCOC(=O)C)NCCC[NH+](C)C

Canonical_SMILES C[NH+](CCCNc1c2c(ccc(c2[nH+]c2c1cccc2)N(CCOC(=O)C)CCOC(=O)C)N(=O)=O)C

InChI 1/C26H33N5O6/c1-18(32)36-16-14-30(15-17-37-19(2)33)23-11-10-22(31(34)35)24-25(27-12-7-13-29(3)4)20-8-5-6-9-21(20)28-26(23)24/h5-6,8-11H,7,12-17H2,1-4H3,(H,27,28)/p+2/fC26H35N5O6/h27-29H/q+2

InChI_3D 1S/C26H33N5O6/c1-18(32)36-16-14-30(15-17-37-19(2)33)23-11-10-22(31(34)35)24-25(27-12-7-13-29(3)4)20-8-5-6-9-21(20)28-26(23)24/h5-6,8-11H,7,12-17H2,1-4H3,(H,27,28)/p+2

AuxInfo 1/1/N:16,17,18,19,1,2,20,3,4,5,6,21,24,22,23,25,26,14,15,7,9,11,12,8,13,10,28,27,31,29,30,32,33,34,35,36,37/E:(1,2)(3,4)(14,15)(16,17)(18,19)(32,33)(34,35)(36,37)/F:m/E:m/CRV:31.5/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;;d4s7;s8;d5s8;d6s10;s7d8;;;s14;s15;;;;s20;;;s20;s22;s23;s9d10;s13s21;s12s22s23;s11;s18s19s24;d14;d15;d30;d30;s14s25;s15s26;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s31;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;5.2154,.0028,0;5.2158,-1.0053,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.3415,.5094,0;4.3422,-1.5068,0;2.6012,.5067,0;6.9359,-5.7595,0;1.7397,-5.7541,0;6.0694,-6.2586,0;.8732,-6.2532,0;-1.3686,2.6301,0;-1.7383,3.9951,0;.8638,2.5021,0;1.7312,2.0044,0;5.2059,-3.7577,0;3.4739,-3.7559,0;-.0035,2.9997,0;6.0714,-4.2586,0;2.6073,-4.255,0;2.6038,-1.5046,0;2.5985,1.5067,0;4.3404,-3.2568,0;4.3385,2.2594,0;-.8709,3.4974,0;7.8014,-6.2604,0;2.6053,-6.255,0;3.4716,2.7579,0;5.2036,2.7609,0;6.9369,-4.7595,0;1.7408,-4.7541,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;5.6486,.2525,0;5.6486,-1.2557,0;6.3189,-6.6919,0;5.8198,-5.8253,0;5.6361,-6.5081,0;1.1228,-6.6865,0;.6236,-5.82,0;.4399,-6.5028,0;-.9349,2.3812,0;-1.8023,2.8789,0;-1.6174,2.1964,0;-1.9871,3.5614,0;-1.4894,4.4288,0;-2.1719,4.244,0;.615,2.0684,0;1.1127,2.9357,0;1.98,2.4381,0;1.4823,1.5707,0;4.9555,-4.1904,0;5.4564,-3.3249,0;3.2243,-3.3226,0;3.7234,-4.1892,0;-.2524,2.5661,0;.2453,3.4334,0;5.821,-4.6913,0;6.3219,-3.8258,0;2.8569,-4.6883,0;2.3578,-3.8217,0;2.6033,-2.0046,0;3.0309,1.7579,0;-.6221,3.9311,0;

Duplicates CHEMBL101478_p0_t1;CHEMBL101478_p7_t0;CHEMBL101478_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101478_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101478_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101478_p0_t1.sdf

Formula	C₂₆H₃₅N₅O₆
MW	513.59
InChIKey	KBGYNIMZFLTVQC-VXKQSUQFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.3
logP	2.1906
PSA	132.27
MR	147.272
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	211.49816
PM7_Total_Energy_ev	-6350.81848
PM7_Electronic_Energy_ev	-64561.98647
PM7_Dipole_Debye	22.8988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.577
PM7_LUMO_Energy_ev	-7.44
PM7_COSMO_Area_square_ang	492.54
PM7_COSMO_Volue_cubic_ang	627.12
PM7_Electron_Affinity_ev	7.44
PM7_Ionization_Energy_ev	13.577
PM7_Energy_Gap_ev	6.137
PM7_Global_Hardness_ev	3.0685
PM7_Global_Softness_ev	0.32589212970506765
PM7_Chemical_Potential_ev	-10.5085
PM7_Electronigativity_ev	10.5085
PM7_Back_Donation_Energy_ev	-0.767125
PM7_Electrophilicity_ev	17.993901295421214
OPENEYE_Name	3-[[4-[bis(2-acetoxyethyl)amino]-1-nitro-acridin-10-ium-9-yl]amino]propyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c(c3c([nH+]2)c(ccc3N(=O)=O)N(CCOC(=O)C)CCOC(=O)C)NCCC[NH+](C)C
Canonical_SMILES	C[NH+](CCCNc1c2c(ccc(c2[nH+]c2c1cccc2)N(CCOC(=O)C)CCOC(=O)C)N(=O)=O)C
InChI	1/C26H33N5O6/c1-18(32)36-16-14-30(15-17-37-19(2)33)23-11-10-22(31(34)35)24-25(27-12-7-13-29(3)4)20-8-5-6-9-21(20)28-26(23)24/h5-6,8-11H,7,12-17H2,1-4H3,(H,27,28)/p+2/fC26H35N5O6/h27-29H/q+2
InChI_3D	1S/C26H33N5O6/c1-18(32)36-16-14-30(15-17-37-19(2)33)23-11-10-22(31(34)35)24-25(27-12-7-13-29(3)4)20-8-5-6-9-21(20)28-26(23)24/h5-6,8-11H,7,12-17H2,1-4H3,(H,27,28)/p+2
AuxInfo	1/1/N:16,17,18,19,1,2,20,3,4,5,6,21,24,22,23,25,26,14,15,7,9,11,12,8,13,10,28,27,31,29,30,32,33,34,35,36,37/E:(1,2)(3,4)(14,15)(16,17)(18,19)(32,33)(34,35)(36,37)/F:m/E:m/CRV:31.5/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;;d4s7;s8;d5s8;d6s10;s7d8;;;s14;s15;;;;s20;;;s20;s22;s23;s9d10;s13s21;s12s22s23;s11;s18s19s24;d14;d15;d30;d30;s14s25;s15s26;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s31;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;5.2154,.0028,0;5.2158,-1.0053,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.3415,.5094,0;4.3422,-1.5068,0;2.6012,.5067,0;6.9359,-5.7595,0;1.7397,-5.7541,0;6.0694,-6.2586,0;.8732,-6.2532,0;-1.3686,2.6301,0;-1.7383,3.9951,0;.8638,2.5021,0;1.7312,2.0044,0;5.2059,-3.7577,0;3.4739,-3.7559,0;-.0035,2.9997,0;6.0714,-4.2586,0;2.6073,-4.255,0;2.6038,-1.5046,0;2.5985,1.5067,0;4.3404,-3.2568,0;4.3385,2.2594,0;-.8709,3.4974,0;7.8014,-6.2604,0;2.6053,-6.255,0;3.4716,2.7579,0;5.2036,2.7609,0;6.9369,-4.7595,0;1.7408,-4.7541,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;5.6486,.2525,0;5.6486,-1.2557,0;6.3189,-6.6919,0;5.8198,-5.8253,0;5.6361,-6.5081,0;1.1228,-6.6865,0;.6236,-5.82,0;.4399,-6.5028,0;-.9349,2.3812,0;-1.8023,2.8789,0;-1.6174,2.1964,0;-1.9871,3.5614,0;-1.4894,4.4288,0;-2.1719,4.244,0;.615,2.0684,0;1.1127,2.9357,0;1.98,2.4381,0;1.4823,1.5707,0;4.9555,-4.1904,0;5.4564,-3.3249,0;3.2243,-3.3226,0;3.7234,-4.1892,0;-.2524,2.5661,0;.2453,3.4334,0;5.821,-4.6913,0;6.3219,-3.8258,0;2.8569,-4.6883,0;2.3578,-3.8217,0;2.6033,-2.0046,0;3.0309,1.7579,0;-.6221,3.9311,0;
Duplicates	CHEMBL101478_p0_t1;CHEMBL101478_p7_t0;CHEMBL101478_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101478_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101478_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101478_p0_t1.sdf