CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106830_p0_t1 (7245)

Formula C₃₉H₄₆N₈O₄

MW 690.84

InChIKey DWOLQDFMOWXBDT-MMHPYMFFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 97

Number_Heavy_Atoms 51

Number_Rings 6

Number_Bonds 102

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 12

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 4.01

logP 2.2665

PSA 156.86

MR 208.596

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 239.08384

PM7_Total_Energy_ev -8068.26866

PM7_Electronic_Energy_ev -102819.28426

PM7_Dipole_Debye 35.56448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.108

PM7_LUMO_Energy_ev -5.963

PM7_COSMO_Area_square_ang 606.67

PM7_COSMO_Volue_cubic_ang 852.83

PM7_Electron_Affinity_ev 5.963

PM7_Ionization_Energy_ev 12.108

PM7_Energy_Gap_ev 6.145

PM7_Global_Hardness_ev 3.0725

PM7_Global_Softness_ev 0.32546786004882017

PM7_Chemical_Potential_ev -9.0355

PM7_Electronigativity_ev 9.0355

PM7_Back_Donation_Energy_ev -0.768125

PM7_Electrophilicity_ev 13.285640398698128

OPENEYE_Name 2-[[3-[3-[[1-[2-(dimethylammonio)ethylamino]-9-oxo-10~{H}-acridine-4-carbonyl]amino]propylcarbamoyl]-9-oxo-10~{H}-acridin-1-yl]amino]ethyl-dimethyl-ammonium

SMILES c1ccc2c(c1)c(=O)c3c([nH]2)cc(cc3NCC[NH+](C)C)C(=O)NCCCNC(=O)c4ccc(c5c4[nH]c6ccccc6c5=O)NCC[NH+](C)C

Canonical_SMILES C[NH+](CCNc1ccc(c2c1c(=O)c1c([nH]2)cccc1)C(=O)NCCCNC(=O)c1cc(NCC[NH+](C)C)c2c(c1)[nH]c1c(c2=O)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)/p+2/fC39H46N8O4/h42-47H/q+2

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)/p+2

AuxInfo 1/1/N:29,30,31,32,1,2,3,4,33,5,6,8,9,7,10,35,34,36,37,38,39,12,11,18,13,14,17,19,20,23,24,21,15,16,22,25,26,28,27,42,43,45,44,40,41,46,47,48,49,51,50/E:(1,2)(3,4)/F:m/E:m/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;d7;;;d5;d6;;;s7;d11s12;d8s13;d9s14;s11d15;s16d17;s10d16;d12s15;s13s15;s14s16;s17;s18;;;;;;s33;s33;;;s36;s37;s19s21;s20s22;s23s36;s24s37;s27s34;s28s35;s29s30s38;s31s32s39;d25;d26;d27;d28;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;s40;s41;s42;s43;s44;s45;s46;s47;/rC:;9.0324,-9.3882,0;0,-1.0057,0;8.1625,-8.8836,0;.8679,.5079,0;9.9073,-8.8924,0;10.7801,-4.3722,0;.8679,-1.5033,0;8.1676,-7.8832,0;11.6519,-4.8784,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;9.9034,-7.8868,0;3.4735,.0022,0;10.7773,-6.3848,0;9.9079,-4.8762,0;5.2158,-1.0053,0;1.7371,-1.0057,0;9.0342,-7.381,0;3.4738,-1.0059,0;9.9055,-5.8787,0;11.6516,-5.8885,0;4.3415,.5094,0;2.6012,.5067,0;10.776,-7.3925,0;9.0424,-4.3753,0;6.0813,-1.5062,0;14.6228,-4.0338,0;15.9874,-4.405,0;6.4338,3.8791,0;7.8004,3.5154,0;8.6789,-2.0089,0;8.178,-2.8744,0;7.8134,-1.508,0;13.3836,-5.8951,0;5.2049,2.0109,0;14.2515,-5.3984,0;6.0701,2.5124,0;2.6038,-1.5046,0;9.0375,-6.381,0;12.5157,-6.3918,0;4.3398,1.5094,0;9.0435,-3.3753,0;6.9479,-1.0071,0;15.1195,-4.9017,0;6.9352,3.0139,0;2.5985,1.5067,0;11.6396,-7.8966,0;8.1759,-4.8744,0;6.0803,-2.5062,0;-.4337,.2487,0;9.0299,-9.8882,0;-.4326,-1.2564,0;7.7286,-9.132,0;.8679,1.0079,0;10.3398,-9.1433,0;10.7806,-3.8722,0;.8677,-2.0033,0;7.735,-7.6324,0;12.0853,-4.629,0;4.3417,-2.0068,0;5.6486,.2525,0;14.1888,-4.2821,0;15.0567,-3.7854,0;14.3744,-3.5998,0;15.739,-3.971,0;16.2357,-4.8389,0;16.4213,-4.1566,0;6.0012,3.6283,0;6.8663,4.1298,0;6.183,4.3116,0;7.5497,3.948,0;8.0512,3.0828,0;8.233,3.7661,0;8.9293,-1.5761,0;9.1116,-2.2593,0;7.9275,-3.3072,0;7.7452,-2.6239,0;7.5629,-1.9407,0;8.0638,-1.0752,0;13.632,-6.329,0;13.1353,-5.4611,0;5.4557,1.5783,0;4.9542,2.4435,0;14.0032,-4.9644,0;14.4999,-5.8323,0;5.8193,2.945,0;6.3208,2.0798,0;2.6033,-2.0046,0;8.6048,-6.1305,0;12.5138,-6.8918,0;3.9063,1.7586,0;9.4767,-3.1257,0;6.9484,-.5071,0;15.3678,-5.3356,0;7.186,2.5813,0;

Duplicates CHEMBL106830_p0_t1;CHEMBL106830_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106830_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106830_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106830_p0_t1.sdf

Formula	C₃₉H₄₆N₈O₄
MW	690.84
InChIKey	DWOLQDFMOWXBDT-MMHPYMFFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	97
Number_Heavy_Atoms	51
Number_Rings	6
Number_Bonds	102
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	12
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	4.01
logP	2.2665
PSA	156.86
MR	208.596
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	239.08384
PM7_Total_Energy_ev	-8068.26866
PM7_Electronic_Energy_ev	-102819.28426
PM7_Dipole_Debye	35.56448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.108
PM7_LUMO_Energy_ev	-5.963
PM7_COSMO_Area_square_ang	606.67
PM7_COSMO_Volue_cubic_ang	852.83
PM7_Electron_Affinity_ev	5.963
PM7_Ionization_Energy_ev	12.108
PM7_Energy_Gap_ev	6.145
PM7_Global_Hardness_ev	3.0725
PM7_Global_Softness_ev	0.32546786004882017
PM7_Chemical_Potential_ev	-9.0355
PM7_Electronigativity_ev	9.0355
PM7_Back_Donation_Energy_ev	-0.768125
PM7_Electrophilicity_ev	13.285640398698128
OPENEYE_Name	2-[[3-[3-[[1-[2-(dimethylammonio)ethylamino]-9-oxo-10~{H}-acridine-4-carbonyl]amino]propylcarbamoyl]-9-oxo-10~{H}-acridin-1-yl]amino]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c(=O)c3c([nH]2)cc(cc3NCC[NH+](C)C)C(=O)NCCCNC(=O)c4ccc(c5c4[nH]c6ccccc6c5=O)NCC[NH+](C)C
Canonical_SMILES	C[NH+](CCNc1ccc(c2c1c(=O)c1c([nH]2)cccc1)C(=O)NCCCNC(=O)c1cc(NCC[NH+](C)C)c2c(c1)[nH]c1c(c2=O)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)/p+2/fC39H46N8O4/h42-47H/q+2
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)/p+2
AuxInfo	1/1/N:29,30,31,32,1,2,3,4,33,5,6,8,9,7,10,35,34,36,37,38,39,12,11,18,13,14,17,19,20,23,24,21,15,16,22,25,26,28,27,42,43,45,44,40,41,46,47,48,49,51,50/E:(1,2)(3,4)/F:m/E:m/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;d7;;;d5;d6;;;s7;d11s12;d8s13;d9s14;s11d15;s16d17;s10d16;d12s15;s13s15;s14s16;s17;s18;;;;;;s33;s33;;;s36;s37;s19s21;s20s22;s23s36;s24s37;s27s34;s28s35;s29s30s38;s31s32s39;d25;d26;d27;d28;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;s40;s41;s42;s43;s44;s45;s46;s47;/rC:;9.0324,-9.3882,0;0,-1.0057,0;8.1625,-8.8836,0;.8679,.5079,0;9.9073,-8.8924,0;10.7801,-4.3722,0;.8679,-1.5033,0;8.1676,-7.8832,0;11.6519,-4.8784,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;9.9034,-7.8868,0;3.4735,.0022,0;10.7773,-6.3848,0;9.9079,-4.8762,0;5.2158,-1.0053,0;1.7371,-1.0057,0;9.0342,-7.381,0;3.4738,-1.0059,0;9.9055,-5.8787,0;11.6516,-5.8885,0;4.3415,.5094,0;2.6012,.5067,0;10.776,-7.3925,0;9.0424,-4.3753,0;6.0813,-1.5062,0;14.6228,-4.0338,0;15.9874,-4.405,0;6.4338,3.8791,0;7.8004,3.5154,0;8.6789,-2.0089,0;8.178,-2.8744,0;7.8134,-1.508,0;13.3836,-5.8951,0;5.2049,2.0109,0;14.2515,-5.3984,0;6.0701,2.5124,0;2.6038,-1.5046,0;9.0375,-6.381,0;12.5157,-6.3918,0;4.3398,1.5094,0;9.0435,-3.3753,0;6.9479,-1.0071,0;15.1195,-4.9017,0;6.9352,3.0139,0;2.5985,1.5067,0;11.6396,-7.8966,0;8.1759,-4.8744,0;6.0803,-2.5062,0;-.4337,.2487,0;9.0299,-9.8882,0;-.4326,-1.2564,0;7.7286,-9.132,0;.8679,1.0079,0;10.3398,-9.1433,0;10.7806,-3.8722,0;.8677,-2.0033,0;7.735,-7.6324,0;12.0853,-4.629,0;4.3417,-2.0068,0;5.6486,.2525,0;14.1888,-4.2821,0;15.0567,-3.7854,0;14.3744,-3.5998,0;15.739,-3.971,0;16.2357,-4.8389,0;16.4213,-4.1566,0;6.0012,3.6283,0;6.8663,4.1298,0;6.183,4.3116,0;7.5497,3.948,0;8.0512,3.0828,0;8.233,3.7661,0;8.9293,-1.5761,0;9.1116,-2.2593,0;7.9275,-3.3072,0;7.7452,-2.6239,0;7.5629,-1.9407,0;8.0638,-1.0752,0;13.632,-6.329,0;13.1353,-5.4611,0;5.4557,1.5783,0;4.9542,2.4435,0;14.0032,-4.9644,0;14.4999,-5.8323,0;5.8193,2.945,0;6.3208,2.0798,0;2.6033,-2.0046,0;8.6048,-6.1305,0;12.5138,-6.8918,0;3.9063,1.7586,0;9.4767,-3.1257,0;6.9484,-.5071,0;15.3678,-5.3356,0;7.186,2.5813,0;
Duplicates	CHEMBL106830_p0_t1;CHEMBL106830_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106830_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106830_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106830_p0_t1.sdf