CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110914_p0_t1 (11818)

Formula C₂₄H₂₄N₅O₂

MW 414.49

InChIKey MUSLJJPDEWVVIS-QFWAVZJRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 5.6049

PSA 78.42

MR 134.837

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 270.51931

PM7_Total_Energy_ev -4781.9049

PM7_Electronic_Energy_ev -41007.72974

PM7_Dipole_Debye 34.96285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.31

PM7_LUMO_Energy_ev -4.085

PM7_COSMO_Area_square_ang 426.14

PM7_COSMO_Volue_cubic_ang 491.8

PM7_Electron_Affinity_ev 4.085

PM7_Ionization_Energy_ev 10.31

PM7_Energy_Gap_ev 6.225

PM7_Global_Hardness_ev 3.1125

PM7_Global_Softness_ev 0.321285140562249

PM7_Chemical_Potential_ev -7.1975

PM7_Electronigativity_ev 7.1975

PM7_Back_Donation_Energy_ev -0.778125

PM7_Electrophilicity_ev 8.321928714859437

OPENEYE_Name ~{N}-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitro-acridin-9-amine

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)N5CC[NH+](CC5)C

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N(=O)=O

InChI 1/C24H23N5O2/c1-27-12-14-28(15-13-27)18-8-6-17(7-9-18)25-24-20-4-2-3-5-22(20)26-23-16-19(29(30)31)10-11-21(23)24/h2-11,16H,12-15H2,1H3,(H,25,26)/p+1/fC24H24N5O2/h25,27H/q+1

InChI_3D 1S/C24H23N5O2/c1-27-12-14-28(15-13-27)18-8-6-17(7-9-18)25-24-20-4-2-3-5-22(20)26-23-16-19(29(30)31)10-11-21(23)24/h2-11,16H,12-15H2,1H3,(H,25,26)/p+1

AuxInfo 1/1/N:24,1,2,3,5,9,10,6,7,8,4,22,23,20,21,11,17,16,18,12,13,14,15,19,27,25,29,26,28,30,31/E:(6,7)(8,9)(12,13)(14,15)(30,31)/F:m/E:m/CRV:29.5/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d4;d6;s7;;d3;s4;d5s12;s11s13;s6d7;s9d10;s8d11;s12d13;;;s20;s21;;s14d15;s16s20s21;s17s19;s18;s22s23s24;d28;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s27;s29;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.8537,3.1456,0;4.9822,4.6458,0;5.2154,.0028,0;4.9845,2.6406,0;4.113,4.1409,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.8481,4.1456,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;6.7073,5.6479,0;7.5787,4.1478,0;7.5764,6.1528,0;8.4478,4.6527,0;9.0419,7.3048,0;2.6038,-1.5046,0;6.7128,4.6479,0;2.5965,2.2567,0;6.0813,-1.5062,0;8.451,5.6576,0;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;.8677,-2.0033,0;6.2877,2.8974,0;4.9815,5.1458,0;5.6486,.2525,0;4.9873,2.1407,0;3.68,4.391,0;4.3417,-2.0068,0;6.2153,5.5588,0;6.5346,6.1171,0;7.9008,3.7654,0;7.2577,3.7645,0;7.2533,6.5343,0;7.8953,6.5379,0;8.9404,4.7389,0;8.6192,4.183,0;8.5713,7.4737,0;9.5126,7.136,0;9.2108,7.7755,0;2.1628,2.5055,0;8.9434,5.5712,0;

Duplicates CHEMBL110914_p0_t1;CHEMBL110914_p7_t0;CHEMBL110914_p7_t1;CHEMBL3277406_m2_p0_t1;CHEMBL3277406_m2_p7_t0;CHEMBL3277406_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110914_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110914_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110914_p0_t1.sdf

Formula	C₂₄H₂₄N₅O₂
MW	414.49
InChIKey	MUSLJJPDEWVVIS-QFWAVZJRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	5.6049
PSA	78.42
MR	134.837
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	270.51931
PM7_Total_Energy_ev	-4781.9049
PM7_Electronic_Energy_ev	-41007.72974
PM7_Dipole_Debye	34.96285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.31
PM7_LUMO_Energy_ev	-4.085
PM7_COSMO_Area_square_ang	426.14
PM7_COSMO_Volue_cubic_ang	491.8
PM7_Electron_Affinity_ev	4.085
PM7_Ionization_Energy_ev	10.31
PM7_Energy_Gap_ev	6.225
PM7_Global_Hardness_ev	3.1125
PM7_Global_Softness_ev	0.321285140562249
PM7_Chemical_Potential_ev	-7.1975
PM7_Electronigativity_ev	7.1975
PM7_Back_Donation_Energy_ev	-0.778125
PM7_Electrophilicity_ev	8.321928714859437
OPENEYE_Name	~{N}-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitro-acridin-9-amine
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)N5CC[NH+](CC5)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N(=O)=O
InChI	1/C24H23N5O2/c1-27-12-14-28(15-13-27)18-8-6-17(7-9-18)25-24-20-4-2-3-5-22(20)26-23-16-19(29(30)31)10-11-21(23)24/h2-11,16H,12-15H2,1H3,(H,25,26)/p+1/fC24H24N5O2/h25,27H/q+1
InChI_3D	1S/C24H23N5O2/c1-27-12-14-28(15-13-27)18-8-6-17(7-9-18)25-24-20-4-2-3-5-22(20)26-23-16-19(29(30)31)10-11-21(23)24/h2-11,16H,12-15H2,1H3,(H,25,26)/p+1
AuxInfo	1/1/N:24,1,2,3,5,9,10,6,7,8,4,22,23,20,21,11,17,16,18,12,13,14,15,19,27,25,29,26,28,30,31/E:(6,7)(8,9)(12,13)(14,15)(30,31)/F:m/E:m/CRV:29.5/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d4;d6;s7;;d3;s4;d5s12;s11s13;s6d7;s9d10;s8d11;s12d13;;;s20;s21;;s14d15;s16s20s21;s17s19;s18;s22s23s24;d28;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s27;s29;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.8537,3.1456,0;4.9822,4.6458,0;5.2154,.0028,0;4.9845,2.6406,0;4.113,4.1409,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.8481,4.1456,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;6.7073,5.6479,0;7.5787,4.1478,0;7.5764,6.1528,0;8.4478,4.6527,0;9.0419,7.3048,0;2.6038,-1.5046,0;6.7128,4.6479,0;2.5965,2.2567,0;6.0813,-1.5062,0;8.451,5.6576,0;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;.8677,-2.0033,0;6.2877,2.8974,0;4.9815,5.1458,0;5.6486,.2525,0;4.9873,2.1407,0;3.68,4.391,0;4.3417,-2.0068,0;6.2153,5.5588,0;6.5346,6.1171,0;7.9008,3.7654,0;7.2577,3.7645,0;7.2533,6.5343,0;7.8953,6.5379,0;8.9404,4.7389,0;8.6192,4.183,0;8.5713,7.4737,0;9.5126,7.136,0;9.2108,7.7755,0;2.1628,2.5055,0;8.9434,5.5712,0;
Duplicates	CHEMBL110914_p0_t1;CHEMBL110914_p7_t0;CHEMBL110914_p7_t1;CHEMBL3277406_m2_p0_t1;CHEMBL3277406_m2_p7_t0;CHEMBL3277406_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110914_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110914_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110914_p0_t1.sdf