CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106649_p0_t0 (7032)

Formula C₂₃H₂₂N₄O₂

MW 386.45

InChIKey FKGYWBNPISHWIQ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 6.5091

PSA 100.6

MR 118.129

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.91263

PM7_Total_Energy_ev -4453.25229

PM7_Electronic_Energy_ev -36164.10926

PM7_Dipole_Debye 8.34032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.585

PM7_LUMO_Energy_ev -2.215

PM7_COSMO_Area_square_ang 414.03

PM7_COSMO_Volue_cubic_ang 463.81

PM7_Electron_Affinity_ev 2.215

PM7_Ionization_Energy_ev 8.585

PM7_Energy_Gap_ev 6.37

PM7_Global_Hardness_ev 3.185

PM7_Global_Softness_ev 0.3139717425431711

PM7_Chemical_Potential_ev -5.4

PM7_Electronigativity_ev 5.4

PM7_Back_Donation_Energy_ev -0.79625

PM7_Electrophilicity_ev 4.577708006279435

OPENEYE_Name ~{N}-[4-(4-aminobutyl)phenyl]-3-nitro-acridin-9-amine

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

Canonical_SMILES NCCCCc1ccc(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)/f/h25H

InChI_3D 1S/C23H23N4O2/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)(H,28,29)

AuxInfo 1/1/N:1,2,21,22,20,3,7,5,6,8,9,10,4,23,11,14,17,19,12,13,15,16,18,25,26,24,27,28,29/E:(8,9)(10,11)(28,29)/F:m/E:m/CRV:27.5/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;;d3;s4;s5d6;d7s12;s11s13;s8d9;s12d13;s10d11;s14;s20;s21;s22;s15d16;s23;s17s18;s19;s27;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.9845,2.6406,0;4.113,4.1409,0;5.2154,.0028,0;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;2.6012,.5067,0;5.2158,-1.0053,0;6.7128,4.6479,0;7.5775,5.1502,0;8.4421,5.6525,0;9.3068,6.1548,0;2.6038,-1.5046,0;10.1715,6.6571,0;2.5965,2.2567,0;6.0813,-1.5062,0;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;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;5.6486,.2525,0;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;9.0557,6.5872,0;9.558,5.7225,0;10.1702,7.1571,0;10.6052,6.4083,0;2.1628,2.5055,0;

Duplicates CHEMBL106649_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106649_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106649_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106649_p0_t0.sdf

Formula	C₂₃H₂₂N₄O₂
MW	386.45
InChIKey	FKGYWBNPISHWIQ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	6.5091
PSA	100.6
MR	118.129
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.91263
PM7_Total_Energy_ev	-4453.25229
PM7_Electronic_Energy_ev	-36164.10926
PM7_Dipole_Debye	8.34032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.585
PM7_LUMO_Energy_ev	-2.215
PM7_COSMO_Area_square_ang	414.03
PM7_COSMO_Volue_cubic_ang	463.81
PM7_Electron_Affinity_ev	2.215
PM7_Ionization_Energy_ev	8.585
PM7_Energy_Gap_ev	6.37
PM7_Global_Hardness_ev	3.185
PM7_Global_Softness_ev	0.3139717425431711
PM7_Chemical_Potential_ev	-5.4
PM7_Electronigativity_ev	5.4
PM7_Back_Donation_Energy_ev	-0.79625
PM7_Electrophilicity_ev	4.577708006279435
OPENEYE_Name	~{N}-[4-(4-aminobutyl)phenyl]-3-nitro-acridin-9-amine
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)CCCCN
Canonical_SMILES	NCCCCc1ccc(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)/f/h25H
InChI_3D	1S/C23H23N4O2/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)(H,28,29)
AuxInfo	1/1/N:1,2,21,22,20,3,7,5,6,8,9,10,4,23,11,14,17,19,12,13,15,16,18,25,26,24,27,28,29/E:(8,9)(10,11)(28,29)/F:m/E:m/CRV:27.5/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;;d3;s4;s5d6;d7s12;s11s13;s8d9;s12d13;s10d11;s14;s20;s21;s22;s15d16;s23;s17s18;s19;s27;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.9845,2.6406,0;4.113,4.1409,0;5.2154,.0028,0;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;2.6012,.5067,0;5.2158,-1.0053,0;6.7128,4.6479,0;7.5775,5.1502,0;8.4421,5.6525,0;9.3068,6.1548,0;2.6038,-1.5046,0;10.1715,6.6571,0;2.5965,2.2567,0;6.0813,-1.5062,0;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;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;5.6486,.2525,0;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;9.0557,6.5872,0;9.558,5.7225,0;10.1702,7.1571,0;10.6052,6.4083,0;2.1628,2.5055,0;
Duplicates	CHEMBL106649_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106649_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106649_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106649_p0_t0.sdf