CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191513_p7 (2533848)

Formula C₂₂H₂₆N₅O

MW 376.48

InChIKey JPHYKFLRPMQBDK-ALOKZWFGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 3.3219

PSA 70.65

MR 116.873

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.06601

PM7_Total_Energy_ev -4271.74717

PM7_Electronic_Energy_ev -40212.21285

PM7_Dipole_Debye 14.88561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.547

PM7_LUMO_Energy_ev -3.944

PM7_COSMO_Area_square_ang 350.06

PM7_COSMO_Volue_cubic_ang 460.93

PM7_Electron_Affinity_ev 3.944

PM7_Ionization_Energy_ev 10.547

PM7_Energy_Gap_ev 6.603

PM7_Global_Hardness_ev 3.3015

PM7_Global_Softness_ev 0.3028926245645919

PM7_Chemical_Potential_ev -7.2455

PM7_Electronigativity_ev 7.2455

PM7_Back_Donation_Energy_ev -0.825375

PM7_Electrophilicity_ev 7.950517984249584

OPENEYE_Name (1~{R},5~{S})-3-[2-[2-(1~{H}-indol-3-yl)ethyl]-6,7-dihydro-5~{H}-pyrrolo[3,4-d]pyrimidin-6-ium-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

SMILES c1ccc2c(c1)c(c[nH]2)CCc3nc4c(c(n3)N5CC6CCC(C5)O6)C[NH2+]C4

Canonical_SMILES [NH2+]1Cc2c(C1)c(nc(n2)CCc1c[nH]c2c1cccc2)N1C[C@@H]2CC[C@H](C1)O2

InChI 1/C22H25N5O/c1-2-4-19-17(3-1)14(9-24-19)5-8-21-25-20-11-23-10-18(20)22(26-21)27-12-15-6-7-16(13-27)28-15/h1-4,9,15-16,23-24H,5-8,10-13H2/p+1/fC22H26N5O/h23H/q+1

InChI_3D 1S/C22H25N5O/c1-2-4-19-17(3-1)14(9-24-19)5-8-21-25-20-11-23-10-18(20)22(26-21)27-12-15-6-7-16(13-27)28-15/h1-4,9,15-16,23-24H,5-8,10-13H2/p+1/t15-,16+

AuxInfo 1/1/N:1,2,3,4,21,15,16,22,5,13,14,17,18,8,19,20,6,7,9,10,12,11,26,25,23,24,27,28/E:(6,7)(12,13)(15,16)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d5s6;d4s6;d7;s7;;s7;s10;;s15;;;s15s17;s16s18;s8;s12s21;s10d12;d11s12;s5s9;s13s14;s11s17s18;s19s20;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s25;s26;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;4.2408,-5.0738,0;2.6938,-.3125,0;1.736,1.0058,0;3.256,-4.863,0;4.9192,-4.3313,0;3.6207,-3.1657,0;4.3444,-6.0755,0;2.7511,-5.7344,0;9.1352,-4.7236,0;8.9212,-5.7061,0;7.2996,-3.9546,0;6.9382,-5.6542,0;8.2832,-4.1637,0;7.9218,-5.8633,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.9521,-3.9103,0;4.6042,-3.3763,0;2.6938,1.3169,0;3.424,-6.4838,0;6.6304,-4.6977,0;7.5277,-4.8305,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.8337,-5.9723,0;4.4983,-6.5512,0;2.416,-6.1055,0;2.3471,-5.4399,0;9.3567,-4.2753,0;9.6071,-4.8888,0;9.4191,-5.7516,0;8.9374,-6.2059,0;6.8756,-3.6896,0;7.4869,-3.491,0;6.9203,-6.1539,0;6.4429,-5.7228,0;8.4758,-3.7023,0;7.9085,-6.3632,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;3.6734,-6.9172,0;3.019,-6.7772,0;

Duplicates CHEMBL5191513_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191513_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191513_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191513_p7.sdf

Formula	C₂₂H₂₆N₅O
MW	376.48
InChIKey	JPHYKFLRPMQBDK-ALOKZWFGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	3.3219
PSA	70.65
MR	116.873
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.06601
PM7_Total_Energy_ev	-4271.74717
PM7_Electronic_Energy_ev	-40212.21285
PM7_Dipole_Debye	14.88561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.547
PM7_LUMO_Energy_ev	-3.944
PM7_COSMO_Area_square_ang	350.06
PM7_COSMO_Volue_cubic_ang	460.93
PM7_Electron_Affinity_ev	3.944
PM7_Ionization_Energy_ev	10.547
PM7_Energy_Gap_ev	6.603
PM7_Global_Hardness_ev	3.3015
PM7_Global_Softness_ev	0.3028926245645919
PM7_Chemical_Potential_ev	-7.2455
PM7_Electronigativity_ev	7.2455
PM7_Back_Donation_Energy_ev	-0.825375
PM7_Electrophilicity_ev	7.950517984249584
OPENEYE_Name	(1~{R},5~{S})-3-[2-[2-(1~{H}-indol-3-yl)ethyl]-6,7-dihydro-5~{H}-pyrrolo[3,4-d]pyrimidin-6-ium-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILES	c1ccc2c(c1)c(c[nH]2)CCc3nc4c(c(n3)N5CC6CCC(C5)O6)C[NH2+]C4
Canonical_SMILES	[NH2+]1Cc2c(C1)c(nc(n2)CCc1c[nH]c2c1cccc2)N1C[C@@H]2CC[C@H](C1)O2
InChI	1/C22H25N5O/c1-2-4-19-17(3-1)14(9-24-19)5-8-21-25-20-11-23-10-18(20)22(26-21)27-12-15-6-7-16(13-27)28-15/h1-4,9,15-16,23-24H,5-8,10-13H2/p+1/fC22H26N5O/h23H/q+1
InChI_3D	1S/C22H25N5O/c1-2-4-19-17(3-1)14(9-24-19)5-8-21-25-20-11-23-10-18(20)22(26-21)27-12-15-6-7-16(13-27)28-15/h1-4,9,15-16,23-24H,5-8,10-13H2/p+1/t15-,16+
AuxInfo	1/1/N:1,2,3,4,21,15,16,22,5,13,14,17,18,8,19,20,6,7,9,10,12,11,26,25,23,24,27,28/E:(6,7)(12,13)(15,16)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d5s6;d4s6;d7;s7;;s7;s10;;s15;;;s15s17;s16s18;s8;s12s21;s10d12;d11s12;s5s9;s13s14;s11s17s18;s19s20;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s25;s26;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;4.2408,-5.0738,0;2.6938,-.3125,0;1.736,1.0058,0;3.256,-4.863,0;4.9192,-4.3313,0;3.6207,-3.1657,0;4.3444,-6.0755,0;2.7511,-5.7344,0;9.1352,-4.7236,0;8.9212,-5.7061,0;7.2996,-3.9546,0;6.9382,-5.6542,0;8.2832,-4.1637,0;7.9218,-5.8633,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.9521,-3.9103,0;4.6042,-3.3763,0;2.6938,1.3169,0;3.424,-6.4838,0;6.6304,-4.6977,0;7.5277,-4.8305,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.8337,-5.9723,0;4.4983,-6.5512,0;2.416,-6.1055,0;2.3471,-5.4399,0;9.3567,-4.2753,0;9.6071,-4.8888,0;9.4191,-5.7516,0;8.9374,-6.2059,0;6.8756,-3.6896,0;7.4869,-3.491,0;6.9203,-6.1539,0;6.4429,-5.7228,0;8.4758,-3.7023,0;7.9085,-6.3632,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;3.6734,-6.9172,0;3.019,-6.7772,0;
Duplicates	CHEMBL5191513_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191513_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191513_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191513_p7.sdf