CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188189_p7 (2530143)

Formula C₂₂H₂₄N₅

MW 358.47

InChIKey BTHSKTOKADIHOU-RUWLIXLMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 3.4906

PSA 84.37

MR 111.392

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 265.74705

PM7_Total_Energy_ev -3948.87246

PM7_Electronic_Energy_ev -34734.2564

PM7_Dipole_Debye 23.27758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.176

PM7_LUMO_Energy_ev -4.24

PM7_COSMO_Area_square_ang 381.92

PM7_COSMO_Volue_cubic_ang 451.15

PM7_Electron_Affinity_ev 4.24

PM7_Ionization_Energy_ev 10.176

PM7_Energy_Gap_ev 5.936

PM7_Global_Hardness_ev 2.968

PM7_Global_Softness_ev 0.33692722371967654

PM7_Chemical_Potential_ev -7.208

PM7_Electronigativity_ev 7.208

PM7_Back_Donation_Energy_ev -0.742

PM7_Electrophilicity_ev 8.752571428571429

OPENEYE_Name [4-[[4-amino-2-(cyclopropylmethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylammonium

SMILES c1ccc2c(c1)c3c(c(n2)N)nc(n3Cc4ccc(cc4)C[NH3+])CC5CC5

Canonical_SMILES [NH3+]Cc1ccc(cc1)Cn1c(CC2CC2)nc2c1c1ccccc1nc2N

InChI 1/C22H23N5/c23-12-15-7-9-16(10-8-15)13-27-19(11-14-5-6-14)26-20-21(27)17-3-1-2-4-18(17)25-22(20)24/h1-4,7-10,14H,5-6,11-13,23H2,(H2,24,25)/p+1/fC22H24N5/h23H,24H2/q+1

InChI_3D 1S/C22H23N5/c23-12-15-7-9-16(10-8-15)13-27-19(11-14-5-6-14)26-20-21(27)17-3-1-2-4-18(17)25-22(20)24/h1-4,7-10,14H,5-6,11-13,23H2,(H2,24,25)/p+1

AuxInfo 1/1/N:1,2,3,8,17,18,6,7,4,5,22,21,20,19,11,10,9,12,16,13,14,15,27,26,23,24,25/E:(5,6)(7,8)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s9d13;s13;;;s17;s17s18;s10;s11;s16s19;s12d15;s13d16;s14s16s20;s15;s21;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s26;s26;s27;s27;s27;/rC:0,1.0056,0;;.8679,1.5134,0;.0022,4.3395,0;1.2952,5.4963,0;-.6681,5.0886,0;.625,6.2454,0;.8679,-.4978,0;1.7358,1.0056,0;.9804,4.5471,0;-.3601,6.0454,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;3.4748,.0022,0;3.817,2.5999,0;6.1402,4.6321,0;5.9701,5.6175,0;5.1996,4.9771,0;2.1472,3.2429,0;-1.0268,6.7907,0;4.3198,3.4643,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;4.341,-.4975,0;-1.6936,7.5359,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;-.1532,3.8642,0;1.7848,5.598,0;-1.1572,4.9848,0;.7824,6.72,0;.8677,-.9978,0;6.6402,4.6304,0;6.052,4.1399,0;5.722,6.0516,0;6.4406,5.7866,0;4.8179,5.2999,0;2.5199,3.5763,0;1.7746,2.9095,0;-1.3995,6.4573,0;-.6542,7.124,0;3.8876,3.7157,0;4.752,3.2129,0;4.7739,-.2474,0;4.3412,-.9975,0;-2.0662,7.2025,0;-1.3209,7.8693,0;-2.027,7.9086,0;

Duplicates CHEMBL5188189_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188189_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188189_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188189_p7.sdf

Formula	C₂₂H₂₄N₅
MW	358.47
InChIKey	BTHSKTOKADIHOU-RUWLIXLMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	3.4906
PSA	84.37
MR	111.392
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	265.74705
PM7_Total_Energy_ev	-3948.87246
PM7_Electronic_Energy_ev	-34734.2564
PM7_Dipole_Debye	23.27758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.176
PM7_LUMO_Energy_ev	-4.24
PM7_COSMO_Area_square_ang	381.92
PM7_COSMO_Volue_cubic_ang	451.15
PM7_Electron_Affinity_ev	4.24
PM7_Ionization_Energy_ev	10.176
PM7_Energy_Gap_ev	5.936
PM7_Global_Hardness_ev	2.968
PM7_Global_Softness_ev	0.33692722371967654
PM7_Chemical_Potential_ev	-7.208
PM7_Electronigativity_ev	7.208
PM7_Back_Donation_Energy_ev	-0.742
PM7_Electrophilicity_ev	8.752571428571429
OPENEYE_Name	[4-[[4-amino-2-(cyclopropylmethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylammonium
SMILES	c1ccc2c(c1)c3c(c(n2)N)nc(n3Cc4ccc(cc4)C[NH3+])CC5CC5
Canonical_SMILES	[NH3+]Cc1ccc(cc1)Cn1c(CC2CC2)nc2c1c1ccccc1nc2N
InChI	1/C22H23N5/c23-12-15-7-9-16(10-8-15)13-27-19(11-14-5-6-14)26-20-21(27)17-3-1-2-4-18(17)25-22(20)24/h1-4,7-10,14H,5-6,11-13,23H2,(H2,24,25)/p+1/fC22H24N5/h23H,24H2/q+1
InChI_3D	1S/C22H23N5/c23-12-15-7-9-16(10-8-15)13-27-19(11-14-5-6-14)26-20-21(27)17-3-1-2-4-18(17)25-22(20)24/h1-4,7-10,14H,5-6,11-13,23H2,(H2,24,25)/p+1
AuxInfo	1/1/N:1,2,3,8,17,18,6,7,4,5,22,21,20,19,11,10,9,12,16,13,14,15,27,26,23,24,25/E:(5,6)(7,8)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s9d13;s13;;;s17;s17s18;s10;s11;s16s19;s12d15;s13d16;s14s16s20;s15;s21;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s26;s26;s27;s27;s27;/rC:0,1.0056,0;;.8679,1.5134,0;.0022,4.3395,0;1.2952,5.4963,0;-.6681,5.0886,0;.625,6.2454,0;.8679,-.4978,0;1.7358,1.0056,0;.9804,4.5471,0;-.3601,6.0454,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;3.4748,.0022,0;3.817,2.5999,0;6.1402,4.6321,0;5.9701,5.6175,0;5.1996,4.9771,0;2.1472,3.2429,0;-1.0268,6.7907,0;4.3198,3.4643,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;4.341,-.4975,0;-1.6936,7.5359,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;-.1532,3.8642,0;1.7848,5.598,0;-1.1572,4.9848,0;.7824,6.72,0;.8677,-.9978,0;6.6402,4.6304,0;6.052,4.1399,0;5.722,6.0516,0;6.4406,5.7866,0;4.8179,5.2999,0;2.5199,3.5763,0;1.7746,2.9095,0;-1.3995,6.4573,0;-.6542,7.124,0;3.8876,3.7157,0;4.752,3.2129,0;4.7739,-.2474,0;4.3412,-.9975,0;-2.0662,7.2025,0;-1.3209,7.8693,0;-2.027,7.9086,0;
Duplicates	CHEMBL5188189_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188189_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188189_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188189_p7.sdf