CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110112_p0_t1 (10904)

Formula C₂₃H₂₂N₅O₂

MW 400.46

InChIKey BLMZEPOWYWPICE-QUIMYTOMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 5.6536

PSA 90.59

MR 129.936

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 274.71211

PM7_Total_Energy_ev -4631.99078

PM7_Electronic_Energy_ev -38883.64224

PM7_Dipole_Debye 35.18341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.365

PM7_LUMO_Energy_ev -4.011

PM7_COSMO_Area_square_ang 407.71

PM7_COSMO_Volue_cubic_ang 468.59

PM7_Electron_Affinity_ev 4.011

PM7_Ionization_Energy_ev 10.365

PM7_Energy_Gap_ev 6.354

PM7_Global_Hardness_ev 3.177

PM7_Global_Softness_ev 0.3147623544224111

PM7_Chemical_Potential_ev -7.188

PM7_Electronigativity_ev 7.188

PM7_Back_Donation_Energy_ev -0.79425

PM7_Electrophilicity_ev 8.131467422096318

OPENEYE_Name 3-nitro-~{N}-(4-piperazin-4-ium-1-ylphenyl)acridin-9-amine

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)N5CC[NH2+]CC5

Canonical_SMILES O=N(=O)c1ccc2c(c1)nc1c(c2Nc2ccc(cc2)N2CC[NH2+]CC2)cccc1

InChI 1/C23H21N5O2/c29-28(30)18-9-10-20-22(15-18)26-21-4-2-1-3-19(21)23(20)25-16-5-7-17(8-6-16)27-13-11-24-12-14-27/h1-10,15,24H,11-14H2,(H,25,26)/p+1/fC23H22N5O2/h24-25H/q+1

InChI_3D 1S/C23H21N5O2/c29-28(30)18-9-10-20-22(15-18)26-21-4-2-1-3-19(21)23(20)25-16-5-7-17(8-6-16)27-13-11-24-12-14-27/h1-10,15,24H,11-14H2,(H,25,26)/p+1

AuxInfo 1/1/N:1,2,3,5,9,10,6,7,8,4,22,23,20,21,11,17,16,18,12,13,14,15,19,28,26,24,25,27,29,30/E:(5,6)(7,8)(11,12)(13,14)(29,30)/F:m/E:m/CRV:28.5/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d4;d6;s7;;d3;s4;d5s12;s11s13;s6d7;s9d10;s8d11;s12d13;;;s20;s21;s14d15;s16s20s21;s17s19;s18;s22s23;d27;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s26;s28;s28;/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;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;2.1628,2.5055,0;8.6198,6.1283,0;8.9434,5.5712,0;

Duplicates CHEMBL110112_p0_t1;CHEMBL110112_p7_t0;CHEMBL110112_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110112_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110112_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110112_p0_t1.sdf

Formula	C₂₃H₂₂N₅O₂
MW	400.46
InChIKey	BLMZEPOWYWPICE-QUIMYTOMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	5.6536
PSA	90.59
MR	129.936
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	274.71211
PM7_Total_Energy_ev	-4631.99078
PM7_Electronic_Energy_ev	-38883.64224
PM7_Dipole_Debye	35.18341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.365
PM7_LUMO_Energy_ev	-4.011
PM7_COSMO_Area_square_ang	407.71
PM7_COSMO_Volue_cubic_ang	468.59
PM7_Electron_Affinity_ev	4.011
PM7_Ionization_Energy_ev	10.365
PM7_Energy_Gap_ev	6.354
PM7_Global_Hardness_ev	3.177
PM7_Global_Softness_ev	0.3147623544224111
PM7_Chemical_Potential_ev	-7.188
PM7_Electronigativity_ev	7.188
PM7_Back_Donation_Energy_ev	-0.79425
PM7_Electrophilicity_ev	8.131467422096318
OPENEYE_Name	3-nitro-~{N}-(4-piperazin-4-ium-1-ylphenyl)acridin-9-amine
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)N5CC[NH2+]CC5
Canonical_SMILES	O=N(=O)c1ccc2c(c1)nc1c(c2Nc2ccc(cc2)N2CC[NH2+]CC2)cccc1
InChI	1/C23H21N5O2/c29-28(30)18-9-10-20-22(15-18)26-21-4-2-1-3-19(21)23(20)25-16-5-7-17(8-6-16)27-13-11-24-12-14-27/h1-10,15,24H,11-14H2,(H,25,26)/p+1/fC23H22N5O2/h24-25H/q+1
InChI_3D	1S/C23H21N5O2/c29-28(30)18-9-10-20-22(15-18)26-21-4-2-1-3-19(21)23(20)25-16-5-7-17(8-6-16)27-13-11-24-12-14-27/h1-10,15,24H,11-14H2,(H,25,26)/p+1
AuxInfo	1/1/N:1,2,3,5,9,10,6,7,8,4,22,23,20,21,11,17,16,18,12,13,14,15,19,28,26,24,25,27,29,30/E:(5,6)(7,8)(11,12)(13,14)(29,30)/F:m/E:m/CRV:28.5/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d4;d6;s7;;d3;s4;d5s12;s11s13;s6d7;s9d10;s8d11;s12d13;;;s20;s21;s14d15;s16s20s21;s17s19;s18;s22s23;d27;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s26;s28;s28;/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;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;2.1628,2.5055,0;8.6198,6.1283,0;8.9434,5.5712,0;
Duplicates	CHEMBL110112_p0_t1;CHEMBL110112_p7_t0;CHEMBL110112_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110112_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110112_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110112_p0_t1.sdf