CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106830_p0_t0 (7244)

Formula C₃₉H₄₄N₈O₄

MW 688.83

InChIKey DWOLQDFMOWXBDT-DRCXPARKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 51

Number_Rings 6

Number_Bonds 100

Rotat_Bonds 18

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 3.98

logP 5.9253

PSA 154.98

MR 204.475

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.73134

PM7_Total_Energy_ev -8053.59316

PM7_Electronic_Energy_ev -104627.09943

PM7_Dipole_Debye 14.17085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.807

PM7_LUMO_Energy_ev -1.63

PM7_COSMO_Area_square_ang 559.02

PM7_COSMO_Volue_cubic_ang 842.83

PM7_Electron_Affinity_ev 1.63

PM7_Ionization_Energy_ev 7.807

PM7_Energy_Gap_ev 6.177

PM7_Global_Hardness_ev 3.0885

PM7_Global_Softness_ev 0.32378177108628786

PM7_Chemical_Potential_ev -4.7185

PM7_Electronigativity_ev 4.7185

PM7_Back_Donation_Energy_ev -0.772125

PM7_Electrophilicity_ev 3.604377893799579

OPENEYE_Name 1-[2-(dimethylamino)ethylamino]-~{N}-[3-[[1-[2-(dimethylamino)ethylamino]-9-hydroxy-acridine-4-carbonyl]amino]propyl]-9-hydroxy-acridine-3-carboxamide

SMILES c1ccc2c(c1)c(c3c(n2)cc(cc3NCCN(C)C)C(=O)NCCCNC(=O)c4ccc(c5c4nc6ccccc6c5O)NCCN(C)C)O

Canonical_SMILES CN(CCNc1ccc(c2c1c(O)c1c(n2)cccc1)C(=O)NCCCNC(=O)c1cc(NCCN(C)C)c2c(c1)nc1c(c2O)cccc1)C

InChI 1/C39H44N8O4/c1-46(2)20-18-40-30-15-14-27(35-34(30)37(49)26-11-6-8-13-29(26)45-35)39(51)43-17-9-16-42-38(50)24-22-31(41-19-21-47(3)4)33-32(23-24)44-28-12-7-5-10-25(28)36(33)48/h5-8,10-15,22-23,40-41H,9,16-21H2,1-4H3,(H,42,50)(H,43,51)(H,44,48)(H,45,49)/f/h42-43,48-49H

InChI_3D 1S/C39H44N8O4/c1-46(2)20-18-40-30-15-14-27(35-34(30)37(49)26-11-6-8-13-29(26)45-35)39(51)43-17-9-16-42-38(50)24-22-31(41-19-21-47(3)4)33-32(23-24)44-28-12-7-5-10-25(28)36(33)48/h5-8,10-15,22-23,40-41H,9,16-21H2,1-4H3,(H,42,50)(H,43,51)(H,44,48)(H,45,49)

AuxInfo 1/1/N:29,30,31,32,1,2,3,4,33,5,6,8,9,7,10,35,34,36,37,38,39,12,11,18,13,14,17,19,20,23,24,21,15,16,22,25,26,28,27,42,43,45,44,40,41,46,47,50,51,49,48/E:(1,2)(3,4)/F:m/E:m/rA:95nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;s7;;;d5;d6;;;d7;d11s12;d8s13;d9s14;s11s15;s16s17;d10s16;d12s15;s13d15;s14d16;s17;s18;;;;;;s33;s33;;;s36;s37;s19d21;s20d22;s23s36;s24s37;s27s34;s28s35;s29s30s38;s31s32s39;d27;d28;s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s42;s43;s44;s45;s50;s51;/rC:;14.7504,-1.5045,0;0,-1.0057,0;13.8794,-1.0017,0;.8679,.5079,0;14.7563,-2.5101,0;11.2719,-5.5189,0;.8679,-1.5033,0;13.0145,-1.5045,0;12.1451,-6.0226,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;13.8825,-3.0078,0;3.4735,.0022,0;13.0155,-4.5138,0;11.2743,-4.5116,0;5.2158,-1.0053,0;1.7371,-1.0057,0;13.0109,-2.5061,0;3.4738,-1.0059,0;12.1423,-4.01,0;13.0208,-5.5191,0;4.3415,.5094,0;2.6012,.5067,0;13.8886,-4.0106,0;10.4088,-4.0107,0;6.0813,-1.5062,0;13.0277,-9.5191,0;14.7597,-9.5161,0;7.8021,2.5154,0;6.9335,4.0139,0;8.6789,-2.0089,0;9.5444,-2.5098,0;7.8134,-1.508,0;13.8894,-7.0176,0;5.2049,2.0109,0;13.8911,-8.0176,0;6.0701,2.5124,0;2.6038,-1.5046,0;12.1455,-3.0072,0;13.8877,-6.0176,0;4.3398,1.5094,0;10.4099,-3.0107,0;6.9479,-1.0071,0;13.8928,-9.0176,0;6.9352,3.0139,0;9.5423,-4.5098,0;6.0803,-2.5062,0;2.5985,1.5067,0;14.7559,-4.5083,0;-.4337,.2487,0;15.1827,-1.2533,0;-.4326,-1.2564,0;13.8787,-.5017,0;.8679,1.0079,0;15.1893,-2.7601,0;10.8386,-5.7684,0;.8677,-2.0033,0;12.5816,-1.2544,0;12.1447,-6.5226,0;4.3417,-2.0068,0;5.6486,.2525,0;12.7769,-9.0865,0;13.2784,-9.9517,0;12.5951,-9.7698,0;14.5105,-9.9495,0;15.009,-9.0827,0;15.1932,-9.7653,0;7.5529,2.0819,0;8.0514,2.9488,0;8.2356,2.2661,0;7.4335,4.0148,0;6.4335,4.013,0;6.9327,4.5139,0;8.4284,-2.4416,0;8.9293,-1.5761,0;9.2939,-2.9425,0;9.7948,-2.077,0;7.5629,-1.9407,0;8.0638,-1.0752,0;14.3894,-7.0167,0;13.3894,-7.0185,0;4.9542,2.4435,0;5.4557,1.5783,0;13.3911,-8.0185,0;14.3911,-8.0167,0;6.3208,2.0798,0;5.8193,2.945,0;14.3202,-5.7668,0;3.9063,1.7586,0;10.8431,-2.7611,0;6.9484,-.5071,0;2.1648,1.7555,0;15.1883,-4.2571,0;

Duplicates CHEMBL106830_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106830_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106830_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106830_p0_t0.sdf

Formula	C₃₉H₄₄N₈O₄
MW	688.83
InChIKey	DWOLQDFMOWXBDT-DRCXPARKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	51
Number_Rings	6
Number_Bonds	100
Rotat_Bonds	18
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	3.98
logP	5.9253
PSA	154.98
MR	204.475
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.73134
PM7_Total_Energy_ev	-8053.59316
PM7_Electronic_Energy_ev	-104627.09943
PM7_Dipole_Debye	14.17085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.807
PM7_LUMO_Energy_ev	-1.63
PM7_COSMO_Area_square_ang	559.02
PM7_COSMO_Volue_cubic_ang	842.83
PM7_Electron_Affinity_ev	1.63
PM7_Ionization_Energy_ev	7.807
PM7_Energy_Gap_ev	6.177
PM7_Global_Hardness_ev	3.0885
PM7_Global_Softness_ev	0.32378177108628786
PM7_Chemical_Potential_ev	-4.7185
PM7_Electronigativity_ev	4.7185
PM7_Back_Donation_Energy_ev	-0.772125
PM7_Electrophilicity_ev	3.604377893799579
OPENEYE_Name	1-[2-(dimethylamino)ethylamino]-~{N}-[3-[[1-[2-(dimethylamino)ethylamino]-9-hydroxy-acridine-4-carbonyl]amino]propyl]-9-hydroxy-acridine-3-carboxamide
SMILES	c1ccc2c(c1)c(c3c(n2)cc(cc3NCCN(C)C)C(=O)NCCCNC(=O)c4ccc(c5c4nc6ccccc6c5O)NCCN(C)C)O
Canonical_SMILES	CN(CCNc1ccc(c2c1c(O)c1c(n2)cccc1)C(=O)NCCCNC(=O)c1cc(NCCN(C)C)c2c(c1)nc1c(c2O)cccc1)C
InChI	1/C39H44N8O4/c1-46(2)20-18-40-30-15-14-27(35-34(30)37(49)26-11-6-8-13-29(26)45-35)39(51)43-17-9-16-42-38(50)24-22-31(41-19-21-47(3)4)33-32(23-24)44-28-12-7-5-10-25(28)36(33)48/h5-8,10-15,22-23,40-41H,9,16-21H2,1-4H3,(H,42,50)(H,43,51)(H,44,48)(H,45,49)/f/h42-43,48-49H
InChI_3D	1S/C39H44N8O4/c1-46(2)20-18-40-30-15-14-27(35-34(30)37(49)26-11-6-8-13-29(26)45-35)39(51)43-17-9-16-42-38(50)24-22-31(41-19-21-47(3)4)33-32(23-24)44-28-12-7-5-10-25(28)36(33)48/h5-8,10-15,22-23,40-41H,9,16-21H2,1-4H3,(H,42,50)(H,43,51)(H,44,48)(H,45,49)
AuxInfo	1/1/N:29,30,31,32,1,2,3,4,33,5,6,8,9,7,10,35,34,36,37,38,39,12,11,18,13,14,17,19,20,23,24,21,15,16,22,25,26,28,27,42,43,45,44,40,41,46,47,50,51,49,48/E:(1,2)(3,4)/F:m/E:m/rA:95nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;s7;;;d5;d6;;;d7;d11s12;d8s13;d9s14;s11s15;s16s17;d10s16;d12s15;s13d15;s14d16;s17;s18;;;;;;s33;s33;;;s36;s37;s19d21;s20d22;s23s36;s24s37;s27s34;s28s35;s29s30s38;s31s32s39;d27;d28;s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s42;s43;s44;s45;s50;s51;/rC:;14.7504,-1.5045,0;0,-1.0057,0;13.8794,-1.0017,0;.8679,.5079,0;14.7563,-2.5101,0;11.2719,-5.5189,0;.8679,-1.5033,0;13.0145,-1.5045,0;12.1451,-6.0226,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;13.8825,-3.0078,0;3.4735,.0022,0;13.0155,-4.5138,0;11.2743,-4.5116,0;5.2158,-1.0053,0;1.7371,-1.0057,0;13.0109,-2.5061,0;3.4738,-1.0059,0;12.1423,-4.01,0;13.0208,-5.5191,0;4.3415,.5094,0;2.6012,.5067,0;13.8886,-4.0106,0;10.4088,-4.0107,0;6.0813,-1.5062,0;13.0277,-9.5191,0;14.7597,-9.5161,0;7.8021,2.5154,0;6.9335,4.0139,0;8.6789,-2.0089,0;9.5444,-2.5098,0;7.8134,-1.508,0;13.8894,-7.0176,0;5.2049,2.0109,0;13.8911,-8.0176,0;6.0701,2.5124,0;2.6038,-1.5046,0;12.1455,-3.0072,0;13.8877,-6.0176,0;4.3398,1.5094,0;10.4099,-3.0107,0;6.9479,-1.0071,0;13.8928,-9.0176,0;6.9352,3.0139,0;9.5423,-4.5098,0;6.0803,-2.5062,0;2.5985,1.5067,0;14.7559,-4.5083,0;-.4337,.2487,0;15.1827,-1.2533,0;-.4326,-1.2564,0;13.8787,-.5017,0;.8679,1.0079,0;15.1893,-2.7601,0;10.8386,-5.7684,0;.8677,-2.0033,0;12.5816,-1.2544,0;12.1447,-6.5226,0;4.3417,-2.0068,0;5.6486,.2525,0;12.7769,-9.0865,0;13.2784,-9.9517,0;12.5951,-9.7698,0;14.5105,-9.9495,0;15.009,-9.0827,0;15.1932,-9.7653,0;7.5529,2.0819,0;8.0514,2.9488,0;8.2356,2.2661,0;7.4335,4.0148,0;6.4335,4.013,0;6.9327,4.5139,0;8.4284,-2.4416,0;8.9293,-1.5761,0;9.2939,-2.9425,0;9.7948,-2.077,0;7.5629,-1.9407,0;8.0638,-1.0752,0;14.3894,-7.0167,0;13.3894,-7.0185,0;4.9542,2.4435,0;5.4557,1.5783,0;13.3911,-8.0185,0;14.3911,-8.0167,0;6.3208,2.0798,0;5.8193,2.945,0;14.3202,-5.7668,0;3.9063,1.7586,0;10.8431,-2.7611,0;6.9484,-.5071,0;2.1648,1.7555,0;15.1883,-4.2571,0;
Duplicates	CHEMBL106830_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106830_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106830_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106830_p0_t0.sdf