CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192017_p7 (2534373)

Formula C₂₃H₂₆N₅O

MW 388.49

InChIKey UQGJJIKMKDBURV-WPAYGFOONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.7423

PSA 55.46

MR 121.728

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 205.43233

PM7_Total_Energy_ev -4394.79524

PM7_Electronic_Energy_ev -38344.0674

PM7_Dipole_Debye 13.20844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.418

PM7_LUMO_Energy_ev -4.14

PM7_COSMO_Area_square_ang 404.56

PM7_COSMO_Volue_cubic_ang 480.43

PM7_Electron_Affinity_ev 4.14

PM7_Ionization_Energy_ev 11.418

PM7_Energy_Gap_ev 7.278

PM7_Global_Hardness_ev 3.639

PM7_Global_Softness_ev 0.2748007694421544

PM7_Chemical_Potential_ev -7.779

PM7_Electronigativity_ev 7.779

PM7_Back_Donation_Energy_ev -0.90975

PM7_Electrophilicity_ev 8.314487633965376

OPENEYE_Name (11~{R})-5-(o-tolylmethyl)-11-(3-pyridylmethyl)-2,5,7-triaza-11-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one

SMILES c1ccc(c(c1)C)CN2c3nc(=O)c4c(n3CC2)CC[NH+](C4)Cc5cccnc5

Canonical_SMILES Cc1ccccc1CN1CCn2c1nc(=O)c1c2CC[N@@H+](C1)Cc1cccnc1

InChI 1/C23H25N5O/c1-17-5-2-3-7-19(17)15-27-11-12-28-21-8-10-26(14-18-6-4-9-24-13-18)16-20(21)22(29)25-23(27)28/h2-7,9,13H,8,10-12,14-16H2,1H3/p+1/fC23H26N5O/h26H/q+1

InChI_3D 1S/C23H25N5O/c1-17-5-2-3-7-19(17)15-27-11-12-28-21-8-10-26(14-18-6-4-9-24-13-18)16-20(21)22(29)25-23(27)28/h2-7,9,13H,8,10-12,14-16H2,1H3/p+1

AuxInfo 1/1/N:21,1,2,3,4,6,5,17,7,18,20,19,8,22,23,16,10,9,11,12,13,14,15,24,25,28,27,26,29/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;s6d8;d4;d5s10;;d12;s12;;s12;s13;s17;;s19;s10;s9;s11;d7s8;s14d15;s13s15s19;s15s20s23;s16s18s22;d14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s28;/rC:8.144,.8307,0;7.4745,.0878,0;-.6287,-4.2936,0;7.8409,1.7837,0;6.492,.3001,0;-.2925,-3.3517,0;-1.618,-4.4714,0;-1.925,-2.7638,0;-.9357,-2.5859,0;6.8583,1.9959,0;6.1789,1.2552,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;6.5553,2.9489,0;-.5954,-1.6456,0;5.2015,1.4663,0;-2.2712,-3.7074,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;8.6327,.7251,0;7.6281,-.388,0;-.3054,-4.675,0;8.1772,2.1537,0;6.1573,-.0714,0;.1996,-3.2632,0;-1.7861,-4.9423,0;-2.2465,-2.3809,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;4.293,2.7529,0;6.0788,2.7974,0;7.0318,3.1004,0;6.4038,3.4254,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;5.0959,.9776,0;5.307,1.9551,0;-.4925,.0864,0;

Duplicates CHEMBL5192017_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192017_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192017_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192017_p7.sdf

Formula	C₂₃H₂₆N₅O
MW	388.49
InChIKey	UQGJJIKMKDBURV-WPAYGFOONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.7423
PSA	55.46
MR	121.728
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	205.43233
PM7_Total_Energy_ev	-4394.79524
PM7_Electronic_Energy_ev	-38344.0674
PM7_Dipole_Debye	13.20844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.418
PM7_LUMO_Energy_ev	-4.14
PM7_COSMO_Area_square_ang	404.56
PM7_COSMO_Volue_cubic_ang	480.43
PM7_Electron_Affinity_ev	4.14
PM7_Ionization_Energy_ev	11.418
PM7_Energy_Gap_ev	7.278
PM7_Global_Hardness_ev	3.639
PM7_Global_Softness_ev	0.2748007694421544
PM7_Chemical_Potential_ev	-7.779
PM7_Electronigativity_ev	7.779
PM7_Back_Donation_Energy_ev	-0.90975
PM7_Electrophilicity_ev	8.314487633965376
OPENEYE_Name	(11~{R})-5-(o-tolylmethyl)-11-(3-pyridylmethyl)-2,5,7-triaza-11-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
SMILES	c1ccc(c(c1)C)CN2c3nc(=O)c4c(n3CC2)CC[NH+](C4)Cc5cccnc5
Canonical_SMILES	Cc1ccccc1CN1CCn2c1nc(=O)c1c2CC[N@@H+](C1)Cc1cccnc1
InChI	1/C23H25N5O/c1-17-5-2-3-7-19(17)15-27-11-12-28-21-8-10-26(14-18-6-4-9-24-13-18)16-20(21)22(29)25-23(27)28/h2-7,9,13H,8,10-12,14-16H2,1H3/p+1/fC23H26N5O/h26H/q+1
InChI_3D	1S/C23H25N5O/c1-17-5-2-3-7-19(17)15-27-11-12-28-21-8-10-26(14-18-6-4-9-24-13-18)16-20(21)22(29)25-23(27)28/h2-7,9,13H,8,10-12,14-16H2,1H3/p+1
AuxInfo	1/1/N:21,1,2,3,4,6,5,17,7,18,20,19,8,22,23,16,10,9,11,12,13,14,15,24,25,28,27,26,29/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;s6d8;d4;d5s10;;d12;s12;;s12;s13;s17;;s19;s10;s9;s11;d7s8;s14d15;s13s15s19;s15s20s23;s16s18s22;d14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s28;/rC:8.144,.8307,0;7.4745,.0878,0;-.6287,-4.2936,0;7.8409,1.7837,0;6.492,.3001,0;-.2925,-3.3517,0;-1.618,-4.4714,0;-1.925,-2.7638,0;-.9357,-2.5859,0;6.8583,1.9959,0;6.1789,1.2552,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;6.5553,2.9489,0;-.5954,-1.6456,0;5.2015,1.4663,0;-2.2712,-3.7074,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;8.6327,.7251,0;7.6281,-.388,0;-.3054,-4.675,0;8.1772,2.1537,0;6.1573,-.0714,0;.1996,-3.2632,0;-1.7861,-4.9423,0;-2.2465,-2.3809,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;4.293,2.7529,0;6.0788,2.7974,0;7.0318,3.1004,0;6.4038,3.4254,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;5.0959,.9776,0;5.307,1.9551,0;-.4925,.0864,0;
Duplicates	CHEMBL5192017_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192017_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192017_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192017_p7.sdf