CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109674_s0_p0_t0 (10412)

Formula C₂₁H₂₂N₆O₂

MW 390.44

InChIKey UPSOTEFXOAPEQV-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 2.5008

PSA 102.95

MR 110.142

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.83598

PM7_Total_Energy_ev -4579.8105

PM7_Electronic_Energy_ev -39693.33453

PM7_Dipole_Debye 4.78833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -1.032

PM7_COSMO_Area_square_ang 373.59

PM7_COSMO_Volue_cubic_ang 476.8

PM7_Electron_Affinity_ev 1.032

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 7.919

PM7_Global_Hardness_ev 3.9595

PM7_Global_Softness_ev 0.2525571410531633

PM7_Chemical_Potential_ev -4.9915

PM7_Electronigativity_ev 4.9915

PM7_Back_Donation_Energy_ev -0.989875

PM7_Electrophilicity_ev 3.146239708296502

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

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

Canonical_SMILES O[C@H](CN(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)/f/h25H

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)/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:51cCCCCCCCCCCCCCCCCCCCCCN-NNNN+NOOHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;7.8561,6.4833,0;6.9967,7.9905,0;.8707,1.5185,0;6.9829,5.9854,0;6.1235,7.4925,0;3.4805,-.0073,0;1.7371,0,0;7.8586,7.4834,0;1.7414,1.0089,0;6.1122,6.4875,0;3.4848,1.0014,0;8.7272,7.9787,0;6.0855,1.4875,0;4.3535,1.4968,0;5.2275,2.9921,0;5.2382,4.9921,0;5.2328,3.9921,0;10.3118,8.3047,0;2.6125,1.5125,0;9.6374,7.5643,0;8.8341,8.9735,0;9.818,9.1762,0;5.2222,1.9921,0;4.2328,3.9975,0;5.2435,5.9921,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;8.2882,6.2317,0;7.0001,8.4905,0;.8707,2.0185,0;6.9817,5.4854,0;5.6925,7.7461,0;3.9121,-.2597,0;6.3378,1.9192,0;5.8332,1.0559,0;6.5172,1.2352,0;4.1058,1.9311,0;4.6012,1.0624,0;5.7275,2.9895,0;4.7275,2.9948,0;4.7382,4.9948,0;5.7382,4.9894,0;5.7328,3.9895,0;10.0247,9.6315,0;3.9805,3.5658,0;

Duplicates CHEMBL109674_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109674_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109674_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109674_s0_p0_t0.sdf

Formula	C₂₁H₂₂N₆O₂
MW	390.44
InChIKey	UPSOTEFXOAPEQV-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	2.5008
PSA	102.95
MR	110.142
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.83598
PM7_Total_Energy_ev	-4579.8105
PM7_Electronic_Energy_ev	-39693.33453
PM7_Dipole_Debye	4.78833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-1.032
PM7_COSMO_Area_square_ang	373.59
PM7_COSMO_Volue_cubic_ang	476.8
PM7_Electron_Affinity_ev	1.032
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	7.919
PM7_Global_Hardness_ev	3.9595
PM7_Global_Softness_ev	0.2525571410531633
PM7_Chemical_Potential_ev	-4.9915
PM7_Electronigativity_ev	4.9915
PM7_Back_Donation_Energy_ev	-0.989875
PM7_Electrophilicity_ev	3.146239708296502
OPENEYE_Name	(2~{R})-1-[4-(1,4-diaza-2-azonia-3-azanidacyclopenta-1,4-dien-5-yl)phenoxy]-3-[methyl(2-quinolylmethyl)amino]propan-2-ol
SMILES	c1ccc2c(c1)ccc(n2)CN(C)CC(COc3ccc(cc3)c4n[n-][nH+]n4)O
Canonical_SMILES	O[C@H](CN(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)/f/h25H
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)/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:51cCCCCCCCCCCCCCCCCCCCCCN-NNNN+NOOHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;7.8561,6.4833,0;6.9967,7.9905,0;.8707,1.5185,0;6.9829,5.9854,0;6.1235,7.4925,0;3.4805,-.0073,0;1.7371,0,0;7.8586,7.4834,0;1.7414,1.0089,0;6.1122,6.4875,0;3.4848,1.0014,0;8.7272,7.9787,0;6.0855,1.4875,0;4.3535,1.4968,0;5.2275,2.9921,0;5.2382,4.9921,0;5.2328,3.9921,0;10.3118,8.3047,0;2.6125,1.5125,0;9.6374,7.5643,0;8.8341,8.9735,0;9.818,9.1762,0;5.2222,1.9921,0;4.2328,3.9975,0;5.2435,5.9921,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;8.2882,6.2317,0;7.0001,8.4905,0;.8707,2.0185,0;6.9817,5.4854,0;5.6925,7.7461,0;3.9121,-.2597,0;6.3378,1.9192,0;5.8332,1.0559,0;6.5172,1.2352,0;4.1058,1.9311,0;4.6012,1.0624,0;5.7275,2.9895,0;4.7275,2.9948,0;4.7382,4.9948,0;5.7382,4.9894,0;5.7328,3.9895,0;10.0247,9.6315,0;3.9805,3.5658,0;
Duplicates	CHEMBL109674_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109674_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109674_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109674_s0_p0_t0.sdf