CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199237_p7 (2542194)

Formula C₂₅H₂₉N₄O

MW 401.53

InChIKey HOVDDLNGVCMNTG-KOOPSHNSNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 63

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 3.25

logP 3.6557

PSA 42.57

MR 128.899

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.63361

PM7_Total_Energy_ev -4495.40077

PM7_Electronic_Energy_ev -40387.22933

PM7_Dipole_Debye 14.33305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.376

PM7_LUMO_Energy_ev -3.774

PM7_COSMO_Area_square_ang 427.33

PM7_COSMO_Volue_cubic_ang 506.61

PM7_Electron_Affinity_ev 3.774

PM7_Ionization_Energy_ev 11.376

PM7_Energy_Gap_ev 7.602

PM7_Global_Hardness_ev 3.801

PM7_Global_Softness_ev 0.26308866087871613

PM7_Chemical_Potential_ev -7.575

PM7_Electronigativity_ev 7.575

PM7_Back_Donation_Energy_ev -0.95025

PM7_Electrophilicity_ev 7.54809589581689

OPENEYE_Name (11~{R})-11-(m-tolylmethyl)-5-(o-tolylmethyl)-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)Cc5cccc(c5)C

Canonical_SMILES Cc1cccc(c1)C[N@H+]1CCc2c(C1)c(=O)nc1n2CCN1Cc1ccccc1C

InChI 1/C25H28N4O/c1-18-6-5-8-20(14-18)15-27-11-10-23-22(17-27)24(30)26-25-28(12-13-29(23)25)16-21-9-4-3-7-19(21)2/h3-9,14H,10-13,15-17H2,1-2H3/p+1/fC25H29N4O/h27H/q+1

InChI_3D 1S/C25H28N4O/c1-18-6-5-8-20(14-18)15-27-11-10-23-22(17-27)24(30)26-25-28(12-13-29(23)25)16-21-9-4-3-7-19(21)2/h3-9,14H,10-13,15-17H2,1-2H3/p+1

AuxInfo 1/1/N:22,23,1,2,3,6,4,7,5,18,19,21,20,8,24,25,17,9,11,10,12,13,14,15,16,26,29,28,27,30/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;s6d8;d7s8;d4;d5s11;;d13;s13;;s13;s14;s18;;s20;s9;s11;s10;s12;s15d16;s14s16s20;s16s21s25;s17s19s24;d15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;/rC:8.144,.8307,0;7.4745,.0878,0;-.6347,-4.3037,0;7.8409,1.7837,0;6.492,.3001,0;-1.6197,-4.4764,0;-.2927,-3.3585,0;-1.9241,-2.7682,0;-2.2662,-3.7134,0;-.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;-3.2504,-3.8904,0;6.5553,2.9489,0;-.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;8.6327,.7251,0;7.6281,-.388,0;-.3131,-4.6866,0;8.1772,2.1537,0;6.1573,-.0714,0;-1.7898,-4.9466,0;.1998,-3.2722,0;-2.2474,-2.3867,0;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;-3.1619,-4.3825,0;-3.3388,-3.3982,0;-3.7425,-3.9788,0;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 CHEMBL5199237_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199237_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199237_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199237_p7.sdf

Formula	C₂₅H₂₉N₄O
MW	401.53
InChIKey	HOVDDLNGVCMNTG-KOOPSHNSNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	63
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	3.25
logP	3.6557
PSA	42.57
MR	128.899
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.63361
PM7_Total_Energy_ev	-4495.40077
PM7_Electronic_Energy_ev	-40387.22933
PM7_Dipole_Debye	14.33305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.376
PM7_LUMO_Energy_ev	-3.774
PM7_COSMO_Area_square_ang	427.33
PM7_COSMO_Volue_cubic_ang	506.61
PM7_Electron_Affinity_ev	3.774
PM7_Ionization_Energy_ev	11.376
PM7_Energy_Gap_ev	7.602
PM7_Global_Hardness_ev	3.801
PM7_Global_Softness_ev	0.26308866087871613
PM7_Chemical_Potential_ev	-7.575
PM7_Electronigativity_ev	7.575
PM7_Back_Donation_Energy_ev	-0.95025
PM7_Electrophilicity_ev	7.54809589581689
OPENEYE_Name	(11~{R})-11-(m-tolylmethyl)-5-(o-tolylmethyl)-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)Cc5cccc(c5)C
Canonical_SMILES	Cc1cccc(c1)C[N@H+]1CCc2c(C1)c(=O)nc1n2CCN1Cc1ccccc1C
InChI	1/C25H28N4O/c1-18-6-5-8-20(14-18)15-27-11-10-23-22(17-27)24(30)26-25-28(12-13-29(23)25)16-21-9-4-3-7-19(21)2/h3-9,14H,10-13,15-17H2,1-2H3/p+1/fC25H29N4O/h27H/q+1
InChI_3D	1S/C25H28N4O/c1-18-6-5-8-20(14-18)15-27-11-10-23-22(17-27)24(30)26-25-28(12-13-29(23)25)16-21-9-4-3-7-19(21)2/h3-9,14H,10-13,15-17H2,1-2H3/p+1
AuxInfo	1/1/N:22,23,1,2,3,6,4,7,5,18,19,21,20,8,24,25,17,9,11,10,12,13,14,15,16,26,29,28,27,30/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;s6d8;d7s8;d4;d5s11;;d13;s13;;s13;s14;s18;;s20;s9;s11;s10;s12;s15d16;s14s16s20;s16s21s25;s17s19s24;d15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;/rC:8.144,.8307,0;7.4745,.0878,0;-.6347,-4.3037,0;7.8409,1.7837,0;6.492,.3001,0;-1.6197,-4.4764,0;-.2927,-3.3585,0;-1.9241,-2.7682,0;-2.2662,-3.7134,0;-.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;-3.2504,-3.8904,0;6.5553,2.9489,0;-.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;8.6327,.7251,0;7.6281,-.388,0;-.3131,-4.6866,0;8.1772,2.1537,0;6.1573,-.0714,0;-1.7898,-4.9466,0;.1998,-3.2722,0;-2.2474,-2.3867,0;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;-3.1619,-4.3825,0;-3.3388,-3.3982,0;-3.7425,-3.9788,0;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	CHEMBL5199237_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199237_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199237_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199237_p7.sdf