CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105811_p0_t1 (6053)

Formula C₂₂H₂₁N₄O₂

MW 373.43

InChIKey UGMDWIMRDCNFLX-XAXWXLEKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 4

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 3.98

logP 4.8105

PSA 98.38

MR 116.16

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 249.62347

PM7_Total_Energy_ev -4310.12014

PM7_Electronic_Energy_ev -34743.36638

PM7_Dipole_Debye 38.01455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.407

PM7_LUMO_Energy_ev -3.97

PM7_COSMO_Area_square_ang 394.25

PM7_COSMO_Volue_cubic_ang 443.46

PM7_Electron_Affinity_ev 3.97

PM7_Ionization_Energy_ev 10.407

PM7_Energy_Gap_ev 6.437

PM7_Global_Hardness_ev 3.2185

PM7_Global_Softness_ev 0.31070374398011497

PM7_Chemical_Potential_ev -7.1885

PM7_Electronigativity_ev 7.1885

PM7_Back_Donation_Energy_ev -0.804625

PM7_Electrophilicity_ev 8.027735319248096

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

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

Canonical_SMILES [NH3+]CCCc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N(=O)=O

InChI 1/C22H20N4O2/c23-13-3-4-15-7-9-16(10-8-15)24-22-18-5-1-2-6-20(18)25-21-14-17(26(27)28)11-12-19(21)22/h1-2,5-12,14H,3-4,13,23H2,(H,24,25)/p+1/fC22H21N4O2/h23-24H/q+1

InChI_3D 1S/C22H20N4O2/c23-13-3-4-15-7-9-16(10-8-15)24-22-18-5-1-2-6-20(18)25-21-14-17(26(27)28)11-12-19(21)22/h1-2,5-12,14H,3-4,13,23H2,(H,24,25)/p+1

AuxInfo 1/1/N:1,2,21,20,3,7,5,6,9,10,8,4,22,11,14,17,18,12,13,15,16,19,26,24,23,25,27,28/E:(7,8)(9,10)(27,28)/F:m/E:m/CRV:26.5/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;d3;s4;s5d6;d7s12;s11s13;s9d10;s8d11;s12d13;s14;s20;s21;s15d16;s17s19;s18;s22;d25;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s24;s26;s26;s26;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;4.9822,4.6458,0;5.8537,3.1456,0;.8679,-1.5033,0;5.2154,.0028,0;4.113,4.1409,0;4.9845,2.6406,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;6.7128,4.6479,0;7.5775,5.1502,0;8.4421,5.6525,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;9.3068,6.1548,0;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;4.9815,5.1458,0;6.2877,2.8974,0;.8677,-2.0033,0;5.6486,.2525,0;3.68,4.391,0;4.9873,2.1407,0;4.3417,-2.0068,0;6.4616,5.0802,0;6.9639,4.2156,0;7.3263,5.5826,0;7.8286,4.7179,0;8.191,6.0849,0;8.6933,5.2202,0;2.1628,2.5055,0;9.0557,6.5872,0;9.558,5.7225,0;9.7392,6.406,0;

Duplicates CHEMBL105811_p0_t1;CHEMBL105811_p7_t0;CHEMBL105811_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105811_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105811_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105811_p0_t1.sdf

Formula	C₂₂H₂₁N₄O₂
MW	373.43
InChIKey	UGMDWIMRDCNFLX-XAXWXLEKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	4
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	3.98
logP	4.8105
PSA	98.38
MR	116.16
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	249.62347
PM7_Total_Energy_ev	-4310.12014
PM7_Electronic_Energy_ev	-34743.36638
PM7_Dipole_Debye	38.01455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.407
PM7_LUMO_Energy_ev	-3.97
PM7_COSMO_Area_square_ang	394.25
PM7_COSMO_Volue_cubic_ang	443.46
PM7_Electron_Affinity_ev	3.97
PM7_Ionization_Energy_ev	10.407
PM7_Energy_Gap_ev	6.437
PM7_Global_Hardness_ev	3.2185
PM7_Global_Softness_ev	0.31070374398011497
PM7_Chemical_Potential_ev	-7.1885
PM7_Electronigativity_ev	7.1885
PM7_Back_Donation_Energy_ev	-0.804625
PM7_Electrophilicity_ev	8.027735319248096
OPENEYE_Name	3-[4-[(3-nitroacridin-9-yl)amino]phenyl]propylammonium
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)CCC[NH3+]
Canonical_SMILES	[NH3+]CCCc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N(=O)=O
InChI	1/C22H20N4O2/c23-13-3-4-15-7-9-16(10-8-15)24-22-18-5-1-2-6-20(18)25-21-14-17(26(27)28)11-12-19(21)22/h1-2,5-12,14H,3-4,13,23H2,(H,24,25)/p+1/fC22H21N4O2/h23-24H/q+1
InChI_3D	1S/C22H20N4O2/c23-13-3-4-15-7-9-16(10-8-15)24-22-18-5-1-2-6-20(18)25-21-14-17(26(27)28)11-12-19(21)22/h1-2,5-12,14H,3-4,13,23H2,(H,24,25)/p+1
AuxInfo	1/1/N:1,2,21,20,3,7,5,6,9,10,8,4,22,11,14,17,18,12,13,15,16,19,26,24,23,25,27,28/E:(7,8)(9,10)(27,28)/F:m/E:m/CRV:26.5/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;d3;s4;s5d6;d7s12;s11s13;s9d10;s8d11;s12d13;s14;s20;s21;s15d16;s17s19;s18;s22;d25;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s24;s26;s26;s26;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;4.9822,4.6458,0;5.8537,3.1456,0;.8679,-1.5033,0;5.2154,.0028,0;4.113,4.1409,0;4.9845,2.6406,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;6.7128,4.6479,0;7.5775,5.1502,0;8.4421,5.6525,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;9.3068,6.1548,0;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;4.9815,5.1458,0;6.2877,2.8974,0;.8677,-2.0033,0;5.6486,.2525,0;3.68,4.391,0;4.9873,2.1407,0;4.3417,-2.0068,0;6.4616,5.0802,0;6.9639,4.2156,0;7.3263,5.5826,0;7.8286,4.7179,0;8.191,6.0849,0;8.6933,5.2202,0;2.1628,2.5055,0;9.0557,6.5872,0;9.558,5.7225,0;9.7392,6.406,0;
Duplicates	CHEMBL105811_p0_t1;CHEMBL105811_p7_t0;CHEMBL105811_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105811_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105811_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105811_p0_t1.sdf