CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197318_p7 (2540184)

Formula C₂₀H₂₅N₄O

MW 337.44

InChIKey KFMRURTXALYZOR-BBAGDUNTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 2.2487

PSA 42.57

MR 106.787

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.353

PM7_Total_Energy_ev -3826.1703

PM7_Electronic_Energy_ev -32031.92558

PM7_Dipole_Debye 13.35804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.782

PM7_LUMO_Energy_ev -3.796

PM7_COSMO_Area_square_ang 365.96

PM7_COSMO_Volue_cubic_ang 421.82

PM7_Electron_Affinity_ev 3.796

PM7_Ionization_Energy_ev 11.782

PM7_Energy_Gap_ev 7.986

PM7_Global_Hardness_ev 3.993

PM7_Global_Softness_ev 0.25043826696719257

PM7_Chemical_Potential_ev -7.789

PM7_Electronigativity_ev 7.789

PM7_Back_Donation_Energy_ev -0.99825

PM7_Electrophilicity_ev 7.596859629351365

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

SMILES c1ccc(cc1)C[NH+]2Cc3c(n4c(nc3=O)N(CC4)CC5CC5)CC2

Canonical_SMILES O=c1nc2N(CCn2c2c1C[N@H+](CC2)Cc1ccccc1)CC1CC1

InChI 1/C20H24N4O/c25-19-17-14-22(12-15-4-2-1-3-5-15)9-8-18(17)24-11-10-23(20(24)21-19)13-16-6-7-16/h1-5,16H,6-14H2/p+1/fC20H25N4O/h22H/q+1

InChI_3D 1S/C20H24N4O/c25-19-17-14-22(12-15-4-2-1-3-5-15)9-8-18(17)24-11-10-23(20(24)21-19)13-16-6-7-16/h1-5,16H,6-14H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,13,14,12,15,17,16,19,20,11,6,18,7,8,9,10,21,24,23,22,25/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;s8;;s13;s12;;s16;s13s14;s6;s18;s9d10;s8s10s16;s10s17s20;s11s15s19;d9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s24;/rC:-1.6197,-4.4764,0;-2.2662,-3.7134,0;-.6347,-4.3037,0;-1.9241,-2.7682,0;-.2927,-3.3585,0;-.9357,-2.5859,0;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;6.8744,.0957,0;7.7591,.5619,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;6.912,1.0968,0;-.5954,-1.6456,0;5.2015,1.4663,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;-1.7898,-4.9466,0;-2.7583,-3.8019,0;-.3131,-4.6866,0;-2.2474,-2.3867,0;.1998,-3.2722,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;7.0274,-.3804,0;6.3791,.0275,0;8.0953,.932,0;8.0653,.1666,0;-.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;7.1012,1.5597,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;5.0959,.9776,0;5.307,1.9551,0;-.4925,.0864,0;

Duplicates CHEMBL5197318_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197318_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197318_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197318_p7.sdf

Formula	C₂₀H₂₅N₄O
MW	337.44
InChIKey	KFMRURTXALYZOR-BBAGDUNTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	2.2487
PSA	42.57
MR	106.787
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.353
PM7_Total_Energy_ev	-3826.1703
PM7_Electronic_Energy_ev	-32031.92558
PM7_Dipole_Debye	13.35804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.782
PM7_LUMO_Energy_ev	-3.796
PM7_COSMO_Area_square_ang	365.96
PM7_COSMO_Volue_cubic_ang	421.82
PM7_Electron_Affinity_ev	3.796
PM7_Ionization_Energy_ev	11.782
PM7_Energy_Gap_ev	7.986
PM7_Global_Hardness_ev	3.993
PM7_Global_Softness_ev	0.25043826696719257
PM7_Chemical_Potential_ev	-7.789
PM7_Electronigativity_ev	7.789
PM7_Back_Donation_Energy_ev	-0.99825
PM7_Electrophilicity_ev	7.596859629351365
OPENEYE_Name	(11~{R})-11-benzyl-5-(cyclopropylmethyl)-2,5,7-triaza-11-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
SMILES	c1ccc(cc1)C[NH+]2Cc3c(n4c(nc3=O)N(CC4)CC5CC5)CC2
Canonical_SMILES	O=c1nc2N(CCn2c2c1C[N@H+](CC2)Cc1ccccc1)CC1CC1
InChI	1/C20H24N4O/c25-19-17-14-22(12-15-4-2-1-3-5-15)9-8-18(17)24-11-10-23(20(24)21-19)13-16-6-7-16/h1-5,16H,6-14H2/p+1/fC20H25N4O/h22H/q+1
InChI_3D	1S/C20H24N4O/c25-19-17-14-22(12-15-4-2-1-3-5-15)9-8-18(17)24-11-10-23(20(24)21-19)13-16-6-7-16/h1-5,16H,6-14H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,13,14,12,15,17,16,19,20,11,6,18,7,8,9,10,21,24,23,22,25/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;s8;;s13;s12;;s16;s13s14;s6;s18;s9d10;s8s10s16;s10s17s20;s11s15s19;d9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s24;/rC:-1.6197,-4.4764,0;-2.2662,-3.7134,0;-.6347,-4.3037,0;-1.9241,-2.7682,0;-.2927,-3.3585,0;-.9357,-2.5859,0;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;6.8744,.0957,0;7.7591,.5619,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;6.912,1.0968,0;-.5954,-1.6456,0;5.2015,1.4663,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;-1.7898,-4.9466,0;-2.7583,-3.8019,0;-.3131,-4.6866,0;-2.2474,-2.3867,0;.1998,-3.2722,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;7.0274,-.3804,0;6.3791,.0275,0;8.0953,.932,0;8.0653,.1666,0;-.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;7.1012,1.5597,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;5.0959,.9776,0;5.307,1.9551,0;-.4925,.0864,0;
Duplicates	CHEMBL5197318_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197318_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197318_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197318_p7.sdf