CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105967_p7 (6240)

Formula C₂₁H₂₆N₃O

MW 336.46

InChIKey LVTJCSTYQPNIJJ-YZAZPITQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 3.77038

PSA 52.87

MR 109.11

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.89009

PM7_Total_Energy_ev -3776.17869

PM7_Electronic_Energy_ev -29868.52066

PM7_Dipole_Debye 33.57102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.8

PM7_LUMO_Energy_ev -3.793

PM7_COSMO_Area_square_ang 386.8

PM7_COSMO_Volue_cubic_ang 440.7

PM7_Electron_Affinity_ev 3.793

PM7_Ionization_Energy_ev 10.8

PM7_Energy_Gap_ev 7.007

PM7_Global_Hardness_ev 3.5035

PM7_Global_Softness_ev 0.2854288568574283

PM7_Chemical_Potential_ev -7.2965

PM7_Electronigativity_ev 7.2965

PM7_Back_Donation_Energy_ev -0.875875

PM7_Electrophilicity_ev 7.5979609319252175

OPENEYE_Name 4-[4-[3-[(1~{S})-1,4-diazepan-4-ium-1-yl]propoxy]phenyl]benzonitrile

SMILES C(#N)c1ccc(cc1)c2ccc(cc2)OCCCN3CCC[NH2+]CC3

Canonical_SMILES N#Cc1ccc(cc1)c1ccc(cc1)OCCCN1CC[NH2+]CCC1

InChI 1/C21H25N3O/c22-17-18-3-5-19(6-4-18)20-7-9-21(10-8-20)25-16-2-14-24-13-1-11-23-12-15-24/h3-10,23H,1-2,11-16H2/p+1/fC21H26N3O/h23H/q+1

InChI_3D 1S/C21H25N3O/c22-17-18-3-5-19(6-4-18)20-7-9-21(10-8-20)25-16-2-14-24-13-1-11-23-12-15-24/h3-10,23H,1-2,11-16H2/p+1

AuxInfo 1/1/N:14,19,2,3,4,5,6,7,8,9,15,17,16,20,18,21,1,10,11,12,13,22,23,24,25/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;s14;s14;;s17;;s19;s19;t1;s15s17;s16s18s20;s13s21;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;/rC:7.1651,8.9532,0;6.3086,7.4494,0;5.4345,8.9481,0;5.4403,6.943,0;4.5662,8.4417,0;3.7082,5.9327,0;2.8341,7.4314,0;2.8399,5.4263,0;1.9658,6.925,0;6.3013,8.4494,0;4.5647,7.4365,0;3.7009,6.9327,0;1.9643,5.9199,0;;.6314,-.7843,0;.2149,.9798,0;2.2562,.0066,0;2.0276,.9866,0;1.1093,3.4161,0;1.1137,2.4161,0;1.1049,4.4161,0;8.029,9.457,0;1.6314,-.783,0;1.1181,1.4161,0;1.1005,5.4161,0;6.7431,7.2019,0;5.433,9.4481,0;5.444,6.443,0;4.1328,8.6911,0;4.1427,5.6853,0;2.8326,7.9314,0;2.8436,4.9263,0;1.5324,7.1744,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;.6093,3.4139,0;1.6093,3.4183,0;1.6137,2.4183,0;.6137,2.4139,0;.6049,4.4139,0;1.6049,4.4183,0;2.0825,-.9986,0;1.5212,-1.2707,0;

Duplicates CHEMBL105967_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105967_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105967_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105967_p7.sdf

Formula	C₂₁H₂₆N₃O
MW	336.46
InChIKey	LVTJCSTYQPNIJJ-YZAZPITQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	3.77038
PSA	52.87
MR	109.11
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.89009
PM7_Total_Energy_ev	-3776.17869
PM7_Electronic_Energy_ev	-29868.52066
PM7_Dipole_Debye	33.57102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.8
PM7_LUMO_Energy_ev	-3.793
PM7_COSMO_Area_square_ang	386.8
PM7_COSMO_Volue_cubic_ang	440.7
PM7_Electron_Affinity_ev	3.793
PM7_Ionization_Energy_ev	10.8
PM7_Energy_Gap_ev	7.007
PM7_Global_Hardness_ev	3.5035
PM7_Global_Softness_ev	0.2854288568574283
PM7_Chemical_Potential_ev	-7.2965
PM7_Electronigativity_ev	7.2965
PM7_Back_Donation_Energy_ev	-0.875875
PM7_Electrophilicity_ev	7.5979609319252175
OPENEYE_Name	4-[4-[3-[(1~{S})-1,4-diazepan-4-ium-1-yl]propoxy]phenyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2ccc(cc2)OCCCN3CCC[NH2+]CC3
Canonical_SMILES	N#Cc1ccc(cc1)c1ccc(cc1)OCCCN1CC[NH2+]CCC1
InChI	1/C21H25N3O/c22-17-18-3-5-19(6-4-18)20-7-9-21(10-8-20)25-16-2-14-24-13-1-11-23-12-15-24/h3-10,23H,1-2,11-16H2/p+1/fC21H26N3O/h23H/q+1
InChI_3D	1S/C21H25N3O/c22-17-18-3-5-19(6-4-18)20-7-9-21(10-8-20)25-16-2-14-24-13-1-11-23-12-15-24/h3-10,23H,1-2,11-16H2/p+1
AuxInfo	1/1/N:14,19,2,3,4,5,6,7,8,9,15,17,16,20,18,21,1,10,11,12,13,22,23,24,25/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;s14;s14;;s17;;s19;s19;t1;s15s17;s16s18s20;s13s21;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;/rC:7.1651,8.9532,0;6.3086,7.4494,0;5.4345,8.9481,0;5.4403,6.943,0;4.5662,8.4417,0;3.7082,5.9327,0;2.8341,7.4314,0;2.8399,5.4263,0;1.9658,6.925,0;6.3013,8.4494,0;4.5647,7.4365,0;3.7009,6.9327,0;1.9643,5.9199,0;;.6314,-.7843,0;.2149,.9798,0;2.2562,.0066,0;2.0276,.9866,0;1.1093,3.4161,0;1.1137,2.4161,0;1.1049,4.4161,0;8.029,9.457,0;1.6314,-.783,0;1.1181,1.4161,0;1.1005,5.4161,0;6.7431,7.2019,0;5.433,9.4481,0;5.444,6.443,0;4.1328,8.6911,0;4.1427,5.6853,0;2.8326,7.9314,0;2.8436,4.9263,0;1.5324,7.1744,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;.6093,3.4139,0;1.6093,3.4183,0;1.6137,2.4183,0;.6137,2.4139,0;.6049,4.4139,0;1.6049,4.4183,0;2.0825,-.9986,0;1.5212,-1.2707,0;
Duplicates	CHEMBL105967_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105967_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105967_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105967_p7.sdf