CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188070_p7 (2530007)

Formula C₂₅H₂₆N₅O

MW 412.51

InChIKey CQVUPJPUJPAFBY-ULVUYCNKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 4

Unbranched_Chain 2

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 2.72

logP 3.21898

PSA 66.36

MR 128.648

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 227.10789

PM7_Total_Energy_ev -4639.95382

PM7_Electronic_Energy_ev -41897.168

PM7_Dipole_Debye 13.85094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.369

PM7_LUMO_Energy_ev -4.248

PM7_COSMO_Area_square_ang 422.86

PM7_COSMO_Volue_cubic_ang 512.27

PM7_Electron_Affinity_ev 4.248

PM7_Ionization_Energy_ev 11.369

PM7_Energy_Gap_ev 7.121

PM7_Global_Hardness_ev 3.5605

PM7_Global_Softness_ev 0.2808594298553574

PM7_Chemical_Potential_ev -7.8085

PM7_Electronigativity_ev 7.8085

PM7_Back_Donation_Energy_ev -0.890125

PM7_Electrophilicity_ev 8.562374982446286

OPENEYE_Name 2-[[(11~{R})-5-(o-tolylmethyl)-8-oxo-2,5,7-triaza-11-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-11-yl]methyl]benzonitrile

SMILES C(#N)c1ccccc1C[NH+]2Cc3c(n4c(nc3=O)N(CC4)Cc5ccccc5C)CC2

Canonical_SMILES N#Cc1ccccc1C[N@H+]1CCc2c(C1)c(=O)nc1n2CCN1Cc1ccccc1C

InChI 1/C25H25N5O/c1-18-6-2-3-8-20(18)16-29-12-13-30-23-10-11-28(17-22(23)24(31)27-25(29)30)15-21-9-5-4-7-19(21)14-26/h2-9H,10-13,15-17H2,1H3/p+1/fC25H26N5O/h28H/q+1

InChI_3D 1S/C25H25N5O/c1-18-6-2-3-8-20(18)16-29-12-13-30-23-10-11-28(17-22(23)24(31)27-25(29)30)15-21-9-5-4-7-19(21)14-26/h2-9H,10-13,15-17H2,1H3/p+1

AuxInfo 1/1/N:23,4,5,2,3,8,6,9,7,19,20,22,21,1,24,25,18,12,10,13,11,14,15,16,17,26,27,30,29,28,31/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;s4;s5;s1d6;d7s10;d8;d9s12;;d14;s14;;s14;s15;s19;;s21;s12;s11;s13;t1;s16d17;s15s17s21;s17s22s25;s18s20s24;d16;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s30;/rC:.6923,-3.1859,0;-1.6197,-4.4764,0;-2.2662,-3.7134,0;8.144,.8307,0;7.4745,.0878,0;-.6347,-4.3037,0;-1.9241,-2.7682,0;7.8409,1.7837,0;6.492,.3001,0;-.2927,-3.3585,0;-.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;1.6773,-3.0133,0;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;8.6327,.7251,0;7.6281,-.388,0;-.3131,-4.6866,0;-2.2474,-2.3867,0;8.1772,2.1537,0;6.1573,-.0714,0;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 CHEMBL5188070_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188070_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188070_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188070_p7.sdf

Formula	C₂₅H₂₆N₅O
MW	412.51
InChIKey	CQVUPJPUJPAFBY-ULVUYCNKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	4
Unbranched_Chain	2
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	2.72
logP	3.21898
PSA	66.36
MR	128.648
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	227.10789
PM7_Total_Energy_ev	-4639.95382
PM7_Electronic_Energy_ev	-41897.168
PM7_Dipole_Debye	13.85094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.369
PM7_LUMO_Energy_ev	-4.248
PM7_COSMO_Area_square_ang	422.86
PM7_COSMO_Volue_cubic_ang	512.27
PM7_Electron_Affinity_ev	4.248
PM7_Ionization_Energy_ev	11.369
PM7_Energy_Gap_ev	7.121
PM7_Global_Hardness_ev	3.5605
PM7_Global_Softness_ev	0.2808594298553574
PM7_Chemical_Potential_ev	-7.8085
PM7_Electronigativity_ev	7.8085
PM7_Back_Donation_Energy_ev	-0.890125
PM7_Electrophilicity_ev	8.562374982446286
OPENEYE_Name	2-[[(11~{R})-5-(o-tolylmethyl)-8-oxo-2,5,7-triaza-11-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-11-yl]methyl]benzonitrile
SMILES	C(#N)c1ccccc1C[NH+]2Cc3c(n4c(nc3=O)N(CC4)Cc5ccccc5C)CC2
Canonical_SMILES	N#Cc1ccccc1C[N@H+]1CCc2c(C1)c(=O)nc1n2CCN1Cc1ccccc1C
InChI	1/C25H25N5O/c1-18-6-2-3-8-20(18)16-29-12-13-30-23-10-11-28(17-22(23)24(31)27-25(29)30)15-21-9-5-4-7-19(21)14-26/h2-9H,10-13,15-17H2,1H3/p+1/fC25H26N5O/h28H/q+1
InChI_3D	1S/C25H25N5O/c1-18-6-2-3-8-20(18)16-29-12-13-30-23-10-11-28(17-22(23)24(31)27-25(29)30)15-21-9-5-4-7-19(21)14-26/h2-9H,10-13,15-17H2,1H3/p+1
AuxInfo	1/1/N:23,4,5,2,3,8,6,9,7,19,20,22,21,1,24,25,18,12,10,13,11,14,15,16,17,26,27,30,29,28,31/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;s4;s5;s1d6;d7s10;d8;d9s12;;d14;s14;;s14;s15;s19;;s21;s12;s11;s13;t1;s16d17;s15s17s21;s17s22s25;s18s20s24;d16;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s30;/rC:.6923,-3.1859,0;-1.6197,-4.4764,0;-2.2662,-3.7134,0;8.144,.8307,0;7.4745,.0878,0;-.6347,-4.3037,0;-1.9241,-2.7682,0;7.8409,1.7837,0;6.492,.3001,0;-.2927,-3.3585,0;-.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;1.6773,-3.0133,0;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;8.6327,.7251,0;7.6281,-.388,0;-.3131,-4.6866,0;-2.2474,-2.3867,0;8.1772,2.1537,0;6.1573,-.0714,0;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	CHEMBL5188070_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188070_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188070_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188070_p7.sdf