CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111119_s0_p7 (12074)

Formula C₂₃H₂₅N₄O₂

MW 389.48

InChIKey YILSNDKQTMTZAC-OSIVJLBZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 1.8751

PSA 64.61

MR 114.388

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.04943

PM7_Total_Energy_ev -4489.51287

PM7_Electronic_Energy_ev -39582.72305

PM7_Dipole_Debye 15.94669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.214

PM7_LUMO_Energy_ev -4.154

PM7_COSMO_Area_square_ang 394.86

PM7_COSMO_Volue_cubic_ang 487.41

PM7_Electron_Affinity_ev 4.154

PM7_Ionization_Energy_ev 11.214

PM7_Energy_Gap_ev 7.06

PM7_Global_Hardness_ev 3.53

PM7_Global_Softness_ev 0.28328611898017

PM7_Chemical_Potential_ev -7.684

PM7_Electronigativity_ev 7.684

PM7_Back_Donation_Energy_ev -0.8825

PM7_Electrophilicity_ev 8.363152407932011

OPENEYE_Name (~{R})-[(2~{R})-2-hydroxy-3-(4-imidazol-1-ylphenoxy)propyl]-methyl-(2-quinolylmethyl)ammonium

SMILES c1ccc2c(c1)ccc(n2)C[NH+](C)CC(COc3ccc(cc3)n4ccnc4)O

Canonical_SMILES O[C@H](C[N@@H+](Cc1ccc2c(n1)cccc2)C)COc1ccc(cc1)n1cncc1

InChI 1/C23H24N4O2/c1-26(14-19-7-6-18-4-2-3-5-23(18)25-19)15-21(28)16-29-22-10-8-20(9-11-22)27-13-12-24-17-27/h2-13,17,21,28H,14-16H2,1H3/p+1/fC23H25N4O2/h26H/q+1

InChI_3D 1S/C23H24N4O2/c1-26(14-19-7-6-18-4-2-3-5-23(18)25-19)15-21(28)16-29-22-10-8-20(9-11-22)27-13-12-24-17-27/h2-13,17,21,28H,14-16H2,1H3/p+1/t21-/m1/s1

AuxInfo 1/1/N:19,1,2,3,5,4,10,6,7,8,9,16,17,20,21,22,18,11,15,13,23,14,12,25,24,27,26,28,29/E:(8,9)(10,11)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;d3s4;d5s11;s6d7;s8d9;s10;;d16;;;s15;;;s21s22;s12d15;s16d18;s13s17s18;s19s20s21;s23;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s28;s27;s18;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;10.4286,1.9567,0;11.3041,3.4546,0;9.5608,2.4639,0;10.4363,3.9618,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;11.2959,2.4546,0;9.5602,3.469,0;3.4848,1.0014,0;13.2365,.7376,0;12.2604,.9548,0;13.0798,2.3518,0;5.7175,1.1235,0;4.3535,1.4968,0;6.0908,2.4875,0;7.8282,3.4783,0;6.9595,2.9829,0;2.6125,1.5125,0;13.7432,1.6014,0;12.1592,1.9499,0;5.2222,1.9921,0;6.4641,3.8516,0;8.6969,3.9736,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;10.4267,1.4567,0;11.7388,3.7016,0;9.1272,2.2149,0;10.4404,4.4618,0;3.9121,-.2597,0;13.4361,.2792,0;11.8866,.6227,0;6.1519,1.3712,0;5.2832,.8758,0;5.9652,.6891,0;4.1058,1.9311,0;4.6012,1.0624,0;6.3385,2.0532,0;5.8432,2.9219,0;7.5805,3.9126,0;8.0759,3.0439,0;7.2072,2.5486,0;5.9642,3.8542,0;4.9745,2.4265,0;13.1877,2.8401,0;

Duplicates CHEMBL111119_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111119_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111119_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111119_s0_p7.sdf

Formula	C₂₃H₂₅N₄O₂
MW	389.48
InChIKey	YILSNDKQTMTZAC-OSIVJLBZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	1.8751
PSA	64.61
MR	114.388
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.04943
PM7_Total_Energy_ev	-4489.51287
PM7_Electronic_Energy_ev	-39582.72305
PM7_Dipole_Debye	15.94669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.214
PM7_LUMO_Energy_ev	-4.154
PM7_COSMO_Area_square_ang	394.86
PM7_COSMO_Volue_cubic_ang	487.41
PM7_Electron_Affinity_ev	4.154
PM7_Ionization_Energy_ev	11.214
PM7_Energy_Gap_ev	7.06
PM7_Global_Hardness_ev	3.53
PM7_Global_Softness_ev	0.28328611898017
PM7_Chemical_Potential_ev	-7.684
PM7_Electronigativity_ev	7.684
PM7_Back_Donation_Energy_ev	-0.8825
PM7_Electrophilicity_ev	8.363152407932011
OPENEYE_Name	(~{R})-[(2~{R})-2-hydroxy-3-(4-imidazol-1-ylphenoxy)propyl]-methyl-(2-quinolylmethyl)ammonium
SMILES	c1ccc2c(c1)ccc(n2)C[NH+](C)CC(COc3ccc(cc3)n4ccnc4)O
Canonical_SMILES	O[C@H](C[N@@H+](Cc1ccc2c(n1)cccc2)C)COc1ccc(cc1)n1cncc1
InChI	1/C23H24N4O2/c1-26(14-19-7-6-18-4-2-3-5-23(18)25-19)15-21(28)16-29-22-10-8-20(9-11-22)27-13-12-24-17-27/h2-13,17,21,28H,14-16H2,1H3/p+1/fC23H25N4O2/h26H/q+1
InChI_3D	1S/C23H24N4O2/c1-26(14-19-7-6-18-4-2-3-5-23(18)25-19)15-21(28)16-29-22-10-8-20(9-11-22)27-13-12-24-17-27/h2-13,17,21,28H,14-16H2,1H3/p+1/t21-/m1/s1
AuxInfo	1/1/N:19,1,2,3,5,4,10,6,7,8,9,16,17,20,21,22,18,11,15,13,23,14,12,25,24,27,26,28,29/E:(8,9)(10,11)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;d3s4;d5s11;s6d7;s8d9;s10;;d16;;;s15;;;s21s22;s12d15;s16d18;s13s17s18;s19s20s21;s23;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s28;s27;s18;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;10.4286,1.9567,0;11.3041,3.4546,0;9.5608,2.4639,0;10.4363,3.9618,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;11.2959,2.4546,0;9.5602,3.469,0;3.4848,1.0014,0;13.2365,.7376,0;12.2604,.9548,0;13.0798,2.3518,0;5.7175,1.1235,0;4.3535,1.4968,0;6.0908,2.4875,0;7.8282,3.4783,0;6.9595,2.9829,0;2.6125,1.5125,0;13.7432,1.6014,0;12.1592,1.9499,0;5.2222,1.9921,0;6.4641,3.8516,0;8.6969,3.9736,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;10.4267,1.4567,0;11.7388,3.7016,0;9.1272,2.2149,0;10.4404,4.4618,0;3.9121,-.2597,0;13.4361,.2792,0;11.8866,.6227,0;6.1519,1.3712,0;5.2832,.8758,0;5.9652,.6891,0;4.1058,1.9311,0;4.6012,1.0624,0;6.3385,2.0532,0;5.8432,2.9219,0;7.5805,3.9126,0;8.0759,3.0439,0;7.2072,2.5486,0;5.9642,3.8542,0;4.9745,2.4265,0;13.1877,2.8401,0;
Duplicates	CHEMBL111119_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111119_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111119_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111119_s0_p7.sdf