CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104228_p0_t0 (4376)

Formula C₄₁H₄₉N₉O₆

MW 763.9

InChIKey XIWBQKQDZZRIHI-MVPNNWSJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 56

Number_Rings 6

Number_Bonds 110

Rotat_Bonds 22

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 15

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 2.06

logP 4.8782

PSA 198.68

MR 221.031

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.42769

PM7_Total_Energy_ev -9143.13738

PM7_Electronic_Energy_ev -99714.59039

PM7_Dipole_Debye 10.75027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.229

PM7_LUMO_Energy_ev -1.915

PM7_COSMO_Area_square_ang 777.35

PM7_COSMO_Volue_cubic_ang 903.53

PM7_Electron_Affinity_ev 1.915

PM7_Ionization_Energy_ev 8.229

PM7_Energy_Gap_ev 6.314

PM7_Global_Hardness_ev 3.157

PM7_Global_Softness_ev 0.31675641431738993

PM7_Chemical_Potential_ev -5.072

PM7_Electronigativity_ev 5.072

PM7_Back_Donation_Energy_ev -0.78925

PM7_Electrophilicity_ev 4.074308520747545

OPENEYE_Name ~{N}-[2-(dimethylamino)ethyl]-1-[2-[2-[[4-[2-(dimethylamino)ethylcarbamoyl]-7,9-dihydroxy-acridin-1-yl]amino]ethyl-methyl-amino]ethylamino]-7,9-dihydroxy-acridine-4-carboxamide

SMILES c1cc(c2c(c1C(=O)NCCN(C)C)nc3ccc(cc3c2O)O)NCCN(C)CCNc4ccc(c5c4c(c6cc(ccc6n5)O)O)C(=O)NCCN(C)C

Canonical_SMILES CN(CCNc1ccc(c2c1c(O)c1c(n2)ccc(c1)O)C(=O)NCCN(C)C)CCNc1ccc(c2c1c(O)c1c(n2)ccc(c1)O)C(=O)NCCN(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)/f/h44-45,53-54H

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)

AuxInfo 1/1/N:29,30,31,32,33,7,8,1,2,3,4,5,6,36,37,34,35,38,39,40,41,9,10,23,24,15,16,11,12,17,18,21,22,13,14,19,20,25,26,27,28,44,45,46,47,42,43,48,49,50,53,54,55,56,51,52/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:105nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;;;s9;s10;;;s1;s2;s3s11;s4s12;s13d15;s14d16;s5d13;s6d14;s7d9;s8d10;d11s13;d12s14;s15;s16;;;;;;;;;;s36;s37;s34;s35;d17s19;d18s20;s21s34;s22s35;s27s36;s28s37;s29s30s38;s31s32s39;s33s40s41;d27;d28;s23;s24;s25;s26;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;s44;s45;s46;s47;s53;s54;s55;s56;/rC:0,-1.0057,0;1.5103,8.0809,0;4.3422,-1.5068,0;-1.9996,10.686,0;;1.0074,7.21,0;5.2158,-1.0053,0;-3.0069,10.6885,0;4.3415,.5094,0;-3.0071,8.9396,0;3.4735,.0022,0;-2.0018,8.9448,0;1.7358,0,0;-.4958,8.0779,0;.8679,-1.5033,0;1.0075,8.9458,0;3.4738,-1.0059,0;-1.498,9.818,0;1.7371,-1.0057,0;.0059,8.9495,0;.8679,.5079,0;.0019,7.2041,0;5.2154,.0028,0;-3.5106,9.8152,0;2.6012,.5067,0;-1.4986,8.0717,0;.8676,-2.5033,0;1.5078,9.8117,0;.8663,-6.5033,0;2.5983,-6.5039,0;5.0086,12.4086,0;3.5089,13.2751,0;2.0019,3.74,0;.0019,2.0079,0;.0019,5.472,0;1.7331,-4.0036,0;3.008,10.6772,0;1.7328,-5.0036,0;3.5083,11.5431,0;.5019,2.8739,0;.5019,4.606,0;2.6038,-1.5046,0;-.4952,9.8149,0;.8679,1.5079,0;-.4981,6.338,0;1.7334,-3.0036,0;2.5078,9.8113,0;1.7325,-6.0036,0;4.0086,12.4089,0;1.0019,3.74,0;.0014,-3.003,0;1.008,10.6779,0;6.0818,.5022,0;-4.5106,9.8159,0;2.5985,1.5067,0;-1.9963,7.2044,0;-.4326,-1.2564,0;2.0103,8.0817,0;4.3417,-2.0068,0;-1.7492,11.1187,0;-.4337,.2487,0;1.2587,6.7777,0;5.6486,-1.2557,0;-3.2565,11.1217,0;4.3406,1.0094,0;-3.2564,8.5061,0;1.1161,-6.9364,0;.6164,-6.0702,0;.4332,-6.7532,0;2.3482,-6.9368,0;2.8485,-6.0709,0;3.0313,-6.754,0;5.0084,11.9086,0;5.0088,12.9086,0;5.5086,12.4085,0;3.942,13.525,0;3.0758,13.0253,0;3.259,13.7082,0;2.0019,4.24,0;2.0019,3.24,0;2.5019,3.74,0;-.2481,1.5749,0;-.4311,2.2579,0;.4349,5.722,0;-.4311,5.222,0;2.2331,-4.0037,0;1.2331,-4.0034,0;2.5751,10.9273,0;3.441,10.4271,0;1.2328,-5.0034,0;2.2328,-5.0037,0;3.9412,11.2929,0;3.0754,11.7932,0;.0689,3.1239,0;.9349,2.6239,0;.9349,4.856,0;.0689,4.356,0;1.3009,1.7579,0;-.9981,6.338,0;2.1665,-2.7537,0;2.7576,9.3783,0;6.0821,1.0022,0;-4.7609,9.3831,0;3.0309,1.7579,0;-2.4963,7.203,0;

Duplicates CHEMBL104228_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104228_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104228_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104228_p0_t0.sdf

Formula	C₄₁H₄₉N₉O₆
MW	763.9
InChIKey	XIWBQKQDZZRIHI-MVPNNWSJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	56
Number_Rings	6
Number_Bonds	110
Rotat_Bonds	22
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	15
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	2.06
logP	4.8782
PSA	198.68
MR	221.031
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.42769
PM7_Total_Energy_ev	-9143.13738
PM7_Electronic_Energy_ev	-99714.59039
PM7_Dipole_Debye	10.75027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.229
PM7_LUMO_Energy_ev	-1.915
PM7_COSMO_Area_square_ang	777.35
PM7_COSMO_Volue_cubic_ang	903.53
PM7_Electron_Affinity_ev	1.915
PM7_Ionization_Energy_ev	8.229
PM7_Energy_Gap_ev	6.314
PM7_Global_Hardness_ev	3.157
PM7_Global_Softness_ev	0.31675641431738993
PM7_Chemical_Potential_ev	-5.072
PM7_Electronigativity_ev	5.072
PM7_Back_Donation_Energy_ev	-0.78925
PM7_Electrophilicity_ev	4.074308520747545
OPENEYE_Name	~{N}-[2-(dimethylamino)ethyl]-1-[2-[2-[[4-[2-(dimethylamino)ethylcarbamoyl]-7,9-dihydroxy-acridin-1-yl]amino]ethyl-methyl-amino]ethylamino]-7,9-dihydroxy-acridine-4-carboxamide
SMILES	c1cc(c2c(c1C(=O)NCCN(C)C)nc3ccc(cc3c2O)O)NCCN(C)CCNc4ccc(c5c4c(c6cc(ccc6n5)O)O)C(=O)NCCN(C)C
Canonical_SMILES	CN(CCNc1ccc(c2c1c(O)c1c(n2)ccc(c1)O)C(=O)NCCN(C)C)CCNc1ccc(c2c1c(O)c1c(n2)ccc(c1)O)C(=O)NCCN(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)/f/h44-45,53-54H
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)
AuxInfo	1/1/N:29,30,31,32,33,7,8,1,2,3,4,5,6,36,37,34,35,38,39,40,41,9,10,23,24,15,16,11,12,17,18,21,22,13,14,19,20,25,26,27,28,44,45,46,47,42,43,48,49,50,53,54,55,56,51,52/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:105nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;;;s9;s10;;;s1;s2;s3s11;s4s12;s13d15;s14d16;s5d13;s6d14;s7d9;s8d10;d11s13;d12s14;s15;s16;;;;;;;;;;s36;s37;s34;s35;d17s19;d18s20;s21s34;s22s35;s27s36;s28s37;s29s30s38;s31s32s39;s33s40s41;d27;d28;s23;s24;s25;s26;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;s44;s45;s46;s47;s53;s54;s55;s56;/rC:0,-1.0057,0;1.5103,8.0809,0;4.3422,-1.5068,0;-1.9996,10.686,0;;1.0074,7.21,0;5.2158,-1.0053,0;-3.0069,10.6885,0;4.3415,.5094,0;-3.0071,8.9396,0;3.4735,.0022,0;-2.0018,8.9448,0;1.7358,0,0;-.4958,8.0779,0;.8679,-1.5033,0;1.0075,8.9458,0;3.4738,-1.0059,0;-1.498,9.818,0;1.7371,-1.0057,0;.0059,8.9495,0;.8679,.5079,0;.0019,7.2041,0;5.2154,.0028,0;-3.5106,9.8152,0;2.6012,.5067,0;-1.4986,8.0717,0;.8676,-2.5033,0;1.5078,9.8117,0;.8663,-6.5033,0;2.5983,-6.5039,0;5.0086,12.4086,0;3.5089,13.2751,0;2.0019,3.74,0;.0019,2.0079,0;.0019,5.472,0;1.7331,-4.0036,0;3.008,10.6772,0;1.7328,-5.0036,0;3.5083,11.5431,0;.5019,2.8739,0;.5019,4.606,0;2.6038,-1.5046,0;-.4952,9.8149,0;.8679,1.5079,0;-.4981,6.338,0;1.7334,-3.0036,0;2.5078,9.8113,0;1.7325,-6.0036,0;4.0086,12.4089,0;1.0019,3.74,0;.0014,-3.003,0;1.008,10.6779,0;6.0818,.5022,0;-4.5106,9.8159,0;2.5985,1.5067,0;-1.9963,7.2044,0;-.4326,-1.2564,0;2.0103,8.0817,0;4.3417,-2.0068,0;-1.7492,11.1187,0;-.4337,.2487,0;1.2587,6.7777,0;5.6486,-1.2557,0;-3.2565,11.1217,0;4.3406,1.0094,0;-3.2564,8.5061,0;1.1161,-6.9364,0;.6164,-6.0702,0;.4332,-6.7532,0;2.3482,-6.9368,0;2.8485,-6.0709,0;3.0313,-6.754,0;5.0084,11.9086,0;5.0088,12.9086,0;5.5086,12.4085,0;3.942,13.525,0;3.0758,13.0253,0;3.259,13.7082,0;2.0019,4.24,0;2.0019,3.24,0;2.5019,3.74,0;-.2481,1.5749,0;-.4311,2.2579,0;.4349,5.722,0;-.4311,5.222,0;2.2331,-4.0037,0;1.2331,-4.0034,0;2.5751,10.9273,0;3.441,10.4271,0;1.2328,-5.0034,0;2.2328,-5.0037,0;3.9412,11.2929,0;3.0754,11.7932,0;.0689,3.1239,0;.9349,2.6239,0;.9349,4.856,0;.0689,4.356,0;1.3009,1.7579,0;-.9981,6.338,0;2.1665,-2.7537,0;2.7576,9.3783,0;6.0821,1.0022,0;-4.7609,9.3831,0;3.0309,1.7579,0;-2.4963,7.203,0;
Duplicates	CHEMBL104228_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104228_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104228_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104228_p0_t0.sdf