CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109674_s0_p7_t0 (10414)

Formula C₂₁H₂₃N₆O₂

MW 391.45

InChIKey UPSOTEFXOAPEQV-WJOCDDONNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 1.0837

PSA 104.15

MR 111.4

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 240.67848

PM7_Total_Energy_ev -4587.06231

PM7_Electronic_Energy_ev -39521.06766

PM7_Dipole_Debye 12.93432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.788

PM7_LUMO_Energy_ev -4.163

PM7_COSMO_Area_square_ang 393.18

PM7_COSMO_Volue_cubic_ang 479.82

PM7_Electron_Affinity_ev 4.163

PM7_Ionization_Energy_ev 11.788

PM7_Energy_Gap_ev 7.625

PM7_Global_Hardness_ev 3.8125

PM7_Global_Softness_ev 0.26229508196721313

PM7_Chemical_Potential_ev -7.9755

PM7_Electronigativity_ev 7.9755

PM7_Back_Donation_Energy_ev -0.953125

PM7_Electrophilicity_ev 8.342111508196721

OPENEYE_Name (~{R})-[(2~{R})-3-[4-(1,4-diaza-2-azonia-3-azanidacyclopenta-1,4-dien-5-yl)phenoxy]-2-hydroxy-propyl]-methyl-(2-quinolylmethyl)ammonium

SMILES c1ccc2c(c1)ccc(n2)C[NH+](C)CC(COc3ccc(cc3)c4n[n-][nH+]n4)O

Canonical_SMILES O[C@H](C[N@@H+](Cc1ccc2c(n1)cccc2)C)COc1ccc(cc1)c1n[nH][nH]n1

InChI 1/C21H22N6O2/c1-27(12-17-9-6-15-4-2-3-5-20(15)22-17)13-18(28)14-29-19-10-7-16(8-11-19)21-23-25-26-24-21/h2-11,18,28H,12-14H2,1H3,(H-,23,24,25,26)/p+1/fC21H23N6O2/h25,27H/q+1

InChI_3D 1S/C21H23N6O2/c1-27(12-17-9-6-15-4-2-3-5-20(15)22-17)13-18(28)14-29-19-10-7-16(8-11-19)21-23-25-26-24-21/h2-11,18,25,28H,12-14H2,1H3,(H,23,24,26)/p+1/t18-/m1/s1

AuxInfo 1/1/N:17,1,2,3,7,4,5,6,10,8,9,18,19,20,11,12,15,21,14,13,16,23,24,25,22,26,27,28,29/E:(7,8)(10,11)(23,24)(25,26)/F:17,1,2,3,7,4,5,6,10,8,9,18,19,20,11,12,15,21,14,13,16,23,25,24,26,22,27,28,29/E:(7,8)(10,11)/CRV:25-1,26+1/rA:52cCCCCCCCCCCCCCCCCCCCCCN-NNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;d3s4;s5d6;d7s11;s8d9;s10;s12;;s15;;;s19s20;;s13d15;d16s22;s16;s22d25;s17s18s19;s21;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s26;s28;s27;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;10.4286,1.9567,0;11.3041,3.4546,0;.8707,1.5185,0;9.5608,2.4639,0;10.4363,3.9618,0;3.4805,-.0073,0;1.7371,0,0;11.2959,2.4546,0;1.7414,1.0089,0;9.5602,3.469,0;3.4848,1.0014,0;12.1592,1.9499,0;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;13.2338,.7407,0;2.6125,1.5125,0;12.2554,.9546,0;13.0741,2.3548,0;13.7417,1.604,0;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;10.4267,1.4567,0;11.7388,3.7016,0;.8707,2.0185,0;9.1272,2.2149,0;10.4404,4.4618,0;3.9121,-.2597,0;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;14.2393,1.6527,0;5.9642,3.8542,0;4.9745,2.4265,0;

Duplicates CHEMBL109674_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109674_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109674_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109674_s0_p7_t0.sdf

Formula	C₂₁H₂₃N₆O₂
MW	391.45
InChIKey	UPSOTEFXOAPEQV-WJOCDDONNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	1.0837
PSA	104.15
MR	111.4
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	240.67848
PM7_Total_Energy_ev	-4587.06231
PM7_Electronic_Energy_ev	-39521.06766
PM7_Dipole_Debye	12.93432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.788
PM7_LUMO_Energy_ev	-4.163
PM7_COSMO_Area_square_ang	393.18
PM7_COSMO_Volue_cubic_ang	479.82
PM7_Electron_Affinity_ev	4.163
PM7_Ionization_Energy_ev	11.788
PM7_Energy_Gap_ev	7.625
PM7_Global_Hardness_ev	3.8125
PM7_Global_Softness_ev	0.26229508196721313
PM7_Chemical_Potential_ev	-7.9755
PM7_Electronigativity_ev	7.9755
PM7_Back_Donation_Energy_ev	-0.953125
PM7_Electrophilicity_ev	8.342111508196721
OPENEYE_Name	(~{R})-[(2~{R})-3-[4-(1,4-diaza-2-azonia-3-azanidacyclopenta-1,4-dien-5-yl)phenoxy]-2-hydroxy-propyl]-methyl-(2-quinolylmethyl)ammonium
SMILES	c1ccc2c(c1)ccc(n2)C[NH+](C)CC(COc3ccc(cc3)c4n[n-][nH+]n4)O
Canonical_SMILES	O[C@H](C[N@@H+](Cc1ccc2c(n1)cccc2)C)COc1ccc(cc1)c1n[nH][nH]n1
InChI	1/C21H22N6O2/c1-27(12-17-9-6-15-4-2-3-5-20(15)22-17)13-18(28)14-29-19-10-7-16(8-11-19)21-23-25-26-24-21/h2-11,18,28H,12-14H2,1H3,(H-,23,24,25,26)/p+1/fC21H23N6O2/h25,27H/q+1
InChI_3D	1S/C21H23N6O2/c1-27(12-17-9-6-15-4-2-3-5-20(15)22-17)13-18(28)14-29-19-10-7-16(8-11-19)21-23-25-26-24-21/h2-11,18,25,28H,12-14H2,1H3,(H,23,24,26)/p+1/t18-/m1/s1
AuxInfo	1/1/N:17,1,2,3,7,4,5,6,10,8,9,18,19,20,11,12,15,21,14,13,16,23,24,25,22,26,27,28,29/E:(7,8)(10,11)(23,24)(25,26)/F:17,1,2,3,7,4,5,6,10,8,9,18,19,20,11,12,15,21,14,13,16,23,25,24,26,22,27,28,29/E:(7,8)(10,11)/CRV:25-1,26+1/rA:52cCCCCCCCCCCCCCCCCCCCCCN-NNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;d3s4;s5d6;d7s11;s8d9;s10;s12;;s15;;;s19s20;;s13d15;d16s22;s16;s22d25;s17s18s19;s21;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s26;s28;s27;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;10.4286,1.9567,0;11.3041,3.4546,0;.8707,1.5185,0;9.5608,2.4639,0;10.4363,3.9618,0;3.4805,-.0073,0;1.7371,0,0;11.2959,2.4546,0;1.7414,1.0089,0;9.5602,3.469,0;3.4848,1.0014,0;12.1592,1.9499,0;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;13.2338,.7407,0;2.6125,1.5125,0;12.2554,.9546,0;13.0741,2.3548,0;13.7417,1.604,0;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;10.4267,1.4567,0;11.7388,3.7016,0;.8707,2.0185,0;9.1272,2.2149,0;10.4404,4.4618,0;3.9121,-.2597,0;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;14.2393,1.6527,0;5.9642,3.8542,0;4.9745,2.4265,0;
Duplicates	CHEMBL109674_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109674_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109674_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109674_s0_p7_t0.sdf