CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106649_p0_t1 (7033)

Formula C₂₃H₂₃N₄O₂

MW 387.46

InChIKey FKGYWBNPISHWIQ-JIVARQQINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 5.2006

PSA 98.38

MR 120.967

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 244.74416

PM7_Total_Energy_ev -4460.07809

PM7_Electronic_Energy_ev -36549.766

PM7_Dipole_Debye 40.87042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.163

PM7_LUMO_Energy_ev -4.06

PM7_COSMO_Area_square_ang 416.57

PM7_COSMO_Volue_cubic_ang 465.79

PM7_Electron_Affinity_ev 4.06

PM7_Ionization_Energy_ev 10.163

PM7_Energy_Gap_ev 6.103

PM7_Global_Hardness_ev 3.0515

PM7_Global_Softness_ev 0.3277076847452073

PM7_Chemical_Potential_ev -7.1115

PM7_Electronigativity_ev 7.1115

PM7_Back_Donation_Energy_ev -0.762875

PM7_Electrophilicity_ev 8.286651196133048

OPENEYE_Name 4-[4-[(3-nitroacridin-9-yl)amino]phenyl]butylammonium

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)CCCC[NH3+]

Canonical_SMILES [NH3+]CCCCc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N(=O)=O

InChI 1/C23H22N4O2/c24-14-4-3-5-16-8-10-17(11-9-16)25-23-19-6-1-2-7-21(19)26-22-15-18(27(28)29)12-13-20(22)23/h1-2,6-13,15H,3-5,14,24H2,(H,25,26)/p+1/fC23H23N4O2/h24-25H/q+1

InChI_3D 1S/C23H22N4O2/c24-14-4-3-5-16-8-10-17(11-9-16)25-23-19-6-1-2-7-21(19)26-22-15-18(27(28)29)12-13-20(22)23/h1-2,6-13,15H,3-5,14,24H2,(H,25,26)/p+1

AuxInfo 1/1/N:1,2,21,22,20,3,7,5,6,9,10,8,4,23,11,14,17,18,12,13,15,16,19,27,25,24,26,28,29/E:(8,9)(10,11)(28,29)/F:m/E:m/CRV:27.5/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;d3;s4;s5d6;d7s12;s11s13;s9d10;s8d11;s12d13;s14;s20;s21;s22;s15d16;s17s19;s18;s23;d26;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;s27;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.2051,2.7688,0;4.3336,4.2691,0;.8679,-1.5033,0;5.2154,.0028,0;4.336,2.2639,0;3.4645,3.7641,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.1996,3.7689,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4612,2.759,0;5.2158,-1.0053,0;2.6012,.5067,0;6.0643,4.2712,0;6.9289,4.7735,0;7.7936,5.2758,0;8.6583,5.7781,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;9.523,6.2804,0;6.9478,-1.0071,0;6.0803,-2.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;5.6392,2.5206,0;4.333,4.7691,0;.8677,-2.0033,0;5.6486,.2525,0;4.3388,1.7639,0;3.0315,4.0143,0;4.3417,-2.0068,0;5.8131,4.7035,0;6.3154,3.8388,0;6.6778,5.2058,0;7.1801,4.3411,0;7.5425,5.7081,0;8.0448,4.8434,0;8.4072,6.2104,0;8.9095,5.3458,0;2.1628,2.5055,0;9.2719,6.7128,0;9.7742,5.8481,0;9.9553,6.5316,0;

Duplicates CHEMBL106649_p0_t1;CHEMBL106649_p7_t0;CHEMBL106649_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106649_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106649_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106649_p0_t1.sdf

Formula	C₂₃H₂₃N₄O₂
MW	387.46
InChIKey	FKGYWBNPISHWIQ-JIVARQQINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	5.2006
PSA	98.38
MR	120.967
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	244.74416
PM7_Total_Energy_ev	-4460.07809
PM7_Electronic_Energy_ev	-36549.766
PM7_Dipole_Debye	40.87042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.163
PM7_LUMO_Energy_ev	-4.06
PM7_COSMO_Area_square_ang	416.57
PM7_COSMO_Volue_cubic_ang	465.79
PM7_Electron_Affinity_ev	4.06
PM7_Ionization_Energy_ev	10.163
PM7_Energy_Gap_ev	6.103
PM7_Global_Hardness_ev	3.0515
PM7_Global_Softness_ev	0.3277076847452073
PM7_Chemical_Potential_ev	-7.1115
PM7_Electronigativity_ev	7.1115
PM7_Back_Donation_Energy_ev	-0.762875
PM7_Electrophilicity_ev	8.286651196133048
OPENEYE_Name	4-[4-[(3-nitroacridin-9-yl)amino]phenyl]butylammonium
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N(=O)=O
InChI	1/C23H22N4O2/c24-14-4-3-5-16-8-10-17(11-9-16)25-23-19-6-1-2-7-21(19)26-22-15-18(27(28)29)12-13-20(22)23/h1-2,6-13,15H,3-5,14,24H2,(H,25,26)/p+1/fC23H23N4O2/h24-25H/q+1
InChI_3D	1S/C23H22N4O2/c24-14-4-3-5-16-8-10-17(11-9-16)25-23-19-6-1-2-7-21(19)26-22-15-18(27(28)29)12-13-20(22)23/h1-2,6-13,15H,3-5,14,24H2,(H,25,26)/p+1
AuxInfo	1/1/N:1,2,21,22,20,3,7,5,6,9,10,8,4,23,11,14,17,18,12,13,15,16,19,27,25,24,26,28,29/E:(8,9)(10,11)(28,29)/F:m/E:m/CRV:27.5/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;d3;s4;s5d6;d7s12;s11s13;s9d10;s8d11;s12d13;s14;s20;s21;s22;s15d16;s17s19;s18;s23;d26;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;s27;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.2051,2.7688,0;4.3336,4.2691,0;.8679,-1.5033,0;5.2154,.0028,0;4.336,2.2639,0;3.4645,3.7641,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.1996,3.7689,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4612,2.759,0;5.2158,-1.0053,0;2.6012,.5067,0;6.0643,4.2712,0;6.9289,4.7735,0;7.7936,5.2758,0;8.6583,5.7781,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;9.523,6.2804,0;6.9478,-1.0071,0;6.0803,-2.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;5.6392,2.5206,0;4.333,4.7691,0;.8677,-2.0033,0;5.6486,.2525,0;4.3388,1.7639,0;3.0315,4.0143,0;4.3417,-2.0068,0;5.8131,4.7035,0;6.3154,3.8388,0;6.6778,5.2058,0;7.1801,4.3411,0;7.5425,5.7081,0;8.0448,4.8434,0;8.4072,6.2104,0;8.9095,5.3458,0;2.1628,2.5055,0;9.2719,6.7128,0;9.7742,5.8481,0;9.9553,6.5316,0;
Duplicates	CHEMBL106649_p0_t1;CHEMBL106649_p7_t0;CHEMBL106649_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106649_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106649_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106649_p0_t1.sdf