CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104900_p7 (5089)

Formula C₂₂H₃₁N₅O₂

MW 397.52

InChIKey JQDFTSQWANVBNH-NSDKOKGENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP -0.4241

PSA 82.87

MR 121.526

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 291.31193

PM7_Total_Energy_ev -4628.0084

PM7_Electronic_Energy_ev -40634.21599

PM7_Dipole_Debye 13.18551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.771

PM7_LUMO_Energy_ev -5.646

PM7_COSMO_Area_square_ang 435.24

PM7_COSMO_Volue_cubic_ang 497.31

PM7_Electron_Affinity_ev 5.646

PM7_Ionization_Energy_ev 12.771

PM7_Energy_Gap_ev 7.125

PM7_Global_Hardness_ev 3.5625

PM7_Global_Softness_ev 0.2807017543859649

PM7_Chemical_Potential_ev -9.2085

PM7_Electronigativity_ev 9.2085

PM7_Back_Donation_Energy_ev -0.890625

PM7_Electrophilicity_ev 11.901259263157895

OPENEYE_Name 2-[[1-[2-(dimethylammonio)ethylamino]-9-oxo-10~{H}-acridine-4-carbonyl]amino]ethyl-dimethyl-ammonium

SMILES c1ccc2c(c1)c(=O)c3c([nH]2)c(ccc3NCC[NH+](C)C)C(=O)NCC[NH+](C)C

Canonical_SMILES C[NH+](CCNC(=O)c1ccc(c2c1[nH]c1ccccc1c2=O)NCC[NH+](C)C)C

InChI 1/C22H29N5O2/c1-26(2)13-11-23-18-10-9-16(22(29)24-12-14-27(3)4)20-19(18)21(28)15-7-5-6-8-17(15)25-20/h5-10,23H,11-14H2,1-4H3,(H,24,29)(H,25,28)/p+2/fC22H31N5O2/h24-27H/q+2

InChI_3D 1S/C22H29N5O2/c1-26(2)13-11-23-18-10-9-16(22(29)24-12-14-27(3)4)20-19(18)21(28)15-7-5-6-8-17(15)25-20/h5-10,23H,11-14H2,1-4H3,(H,24,29)(H,25,28)/p+2

AuxInfo 1/1/N:15,16,17,18,1,2,3,5,4,6,19,20,21,22,7,9,10,12,8,11,13,14,24,25,23,26,27,28,29/E:(1,2)(3,4)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;;s4;d5s7;s8d9;s6d8;s7s8;s9;;;;;;;s19;s20;s10s11;s12s19;s14s20;s15s16s21;s17s18s22;d13;d14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.3415,.5094,0;2.6012,.5067,0;4.3404,-3.2568,0;6.4338,3.8791,0;7.8004,3.5154,0;8.3046,-3.1269,0;8.6721,-1.7613,0;5.2049,2.0109,0;6.0724,-3.2586,0;6.0701,2.5124,0;6.939,-2.7595,0;2.6038,-1.5046,0;4.3398,1.5094,0;5.2059,-3.7577,0;6.9352,3.0139,0;7.8055,-2.2604,0;2.5985,1.5067,0;3.4739,-3.7559,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;5.6486,.2525,0;6.0012,3.6283,0;6.8663,4.1298,0;6.183,4.3116,0;7.5497,3.948,0;8.0512,3.0828,0;8.233,3.7661,0;8.7379,-2.8774,0;7.8714,-3.3765,0;8.5542,-3.5602,0;8.9216,-2.1945,0;8.4225,-1.328,0;9.1053,-1.5117,0;4.9542,2.4435,0;5.4557,1.5783,0;5.8229,-2.8253,0;6.322,-3.6919,0;5.8193,2.945,0;6.3208,2.0798,0;7.1885,-3.1927,0;6.6894,-2.3262,0;2.6033,-2.0046,0;3.9063,1.7586,0;5.2054,-4.2577,0;7.186,2.5813,0;7.556,-1.8271,0;

Duplicates CHEMBL104900_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104900_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104900_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104900_p7.sdf

Formula	C₂₂H₃₁N₅O₂
MW	397.52
InChIKey	JQDFTSQWANVBNH-NSDKOKGENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	-0.4241
PSA	82.87
MR	121.526
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	291.31193
PM7_Total_Energy_ev	-4628.0084
PM7_Electronic_Energy_ev	-40634.21599
PM7_Dipole_Debye	13.18551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.771
PM7_LUMO_Energy_ev	-5.646
PM7_COSMO_Area_square_ang	435.24
PM7_COSMO_Volue_cubic_ang	497.31
PM7_Electron_Affinity_ev	5.646
PM7_Ionization_Energy_ev	12.771
PM7_Energy_Gap_ev	7.125
PM7_Global_Hardness_ev	3.5625
PM7_Global_Softness_ev	0.2807017543859649
PM7_Chemical_Potential_ev	-9.2085
PM7_Electronigativity_ev	9.2085
PM7_Back_Donation_Energy_ev	-0.890625
PM7_Electrophilicity_ev	11.901259263157895
OPENEYE_Name	2-[[1-[2-(dimethylammonio)ethylamino]-9-oxo-10~{H}-acridine-4-carbonyl]amino]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c(=O)c3c([nH]2)c(ccc3NCC[NH+](C)C)C(=O)NCC[NH+](C)C
Canonical_SMILES	C[NH+](CCNC(=O)c1ccc(c2c1[nH]c1ccccc1c2=O)NCC[NH+](C)C)C
InChI	1/C22H29N5O2/c1-26(2)13-11-23-18-10-9-16(22(29)24-12-14-27(3)4)20-19(18)21(28)15-7-5-6-8-17(15)25-20/h5-10,23H,11-14H2,1-4H3,(H,24,29)(H,25,28)/p+2/fC22H31N5O2/h24-27H/q+2
InChI_3D	1S/C22H29N5O2/c1-26(2)13-11-23-18-10-9-16(22(29)24-12-14-27(3)4)20-19(18)21(28)15-7-5-6-8-17(15)25-20/h5-10,23H,11-14H2,1-4H3,(H,24,29)(H,25,28)/p+2
AuxInfo	1/1/N:15,16,17,18,1,2,3,5,4,6,19,20,21,22,7,9,10,12,8,11,13,14,24,25,23,26,27,28,29/E:(1,2)(3,4)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;;s4;d5s7;s8d9;s6d8;s7s8;s9;;;;;;;s19;s20;s10s11;s12s19;s14s20;s15s16s21;s17s18s22;d13;d14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.3415,.5094,0;2.6012,.5067,0;4.3404,-3.2568,0;6.4338,3.8791,0;7.8004,3.5154,0;8.3046,-3.1269,0;8.6721,-1.7613,0;5.2049,2.0109,0;6.0724,-3.2586,0;6.0701,2.5124,0;6.939,-2.7595,0;2.6038,-1.5046,0;4.3398,1.5094,0;5.2059,-3.7577,0;6.9352,3.0139,0;7.8055,-2.2604,0;2.5985,1.5067,0;3.4739,-3.7559,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;5.6486,.2525,0;6.0012,3.6283,0;6.8663,4.1298,0;6.183,4.3116,0;7.5497,3.948,0;8.0512,3.0828,0;8.233,3.7661,0;8.7379,-2.8774,0;7.8714,-3.3765,0;8.5542,-3.5602,0;8.9216,-2.1945,0;8.4225,-1.328,0;9.1053,-1.5117,0;4.9542,2.4435,0;5.4557,1.5783,0;5.8229,-2.8253,0;6.322,-3.6919,0;5.8193,2.945,0;6.3208,2.0798,0;7.1885,-3.1927,0;6.6894,-2.3262,0;2.6033,-2.0046,0;3.9063,1.7586,0;5.2054,-4.2577,0;7.186,2.5813,0;7.556,-1.8271,0;
Duplicates	CHEMBL104900_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104900_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104900_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104900_p7.sdf