CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196543_p7 (2539344)

Formula C₂₄H₂₇N₄O

MW 387.5

InChIKey CPQVAKZHOMXNHY-ILESQWSVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 60

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 2.96

logP 3.3473

PSA 42.57

MR 123.933

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.91355

PM7_Total_Energy_ev -4345.17594

PM7_Electronic_Energy_ev -38496.32184

PM7_Dipole_Debye 15.73124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.382

PM7_LUMO_Energy_ev -3.788

PM7_COSMO_Area_square_ang 408.05

PM7_COSMO_Volue_cubic_ang 485.66

PM7_Electron_Affinity_ev 3.788

PM7_Ionization_Energy_ev 11.382

PM7_Energy_Gap_ev 7.594

PM7_Global_Hardness_ev 3.797

PM7_Global_Softness_ev 0.2633658151171978

PM7_Chemical_Potential_ev -7.585

PM7_Electronigativity_ev 7.585

PM7_Back_Donation_Energy_ev -0.94925

PM7_Electrophilicity_ev 7.576010666315512

OPENEYE_Name (11~{R})-11-benzyl-5-(o-tolylmethyl)-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)Cc5ccccc5C)CC2

Canonical_SMILES Cc1ccccc1CN1CCn2c1nc(=O)c1c2CC[N@@H+](C1)Cc1ccccc1

InChI 1/C24H26N4O/c1-18-7-5-6-10-20(18)16-27-13-14-28-22-11-12-26(15-19-8-3-2-4-9-19)17-21(22)23(29)25-24(27)28/h2-10H,11-17H2,1H3/p+1/fC24H27N4O/h26H/q+1

InChI_3D 1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-27-13-14-28-22-11-12-26(15-19-8-3-2-4-9-19)17-21(22)23(29)25-24(27)28/h2-10H,11-17H2,1H3/p+1

AuxInfo 1/1/N:22,1,2,3,4,5,8,6,7,9,18,19,21,20,23,24,17,11,10,12,13,14,15,16,25,28,27,26,29/E:(3,4)(8,9)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;d13;s13;;s13;s14;s18;;s20;s11;s10;s12;s15d16;s14s16s20;s16s21s24;s17s19s23;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;/rC:-1.6197,-4.4764,0;-2.2662,-3.7134,0;-.6347,-4.3037,0;8.144,.8307,0;7.4745,.0878,0;-1.9241,-2.7682,0;-.2927,-3.3585,0;7.8409,1.7837,0;6.492,.3001,0;-.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;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;8.6327,.7251,0;7.6281,-.388,0;-2.2474,-2.3867,0;.1998,-3.2722,0;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 CHEMBL5196543_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196543_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196543_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196543_p7.sdf

Formula	C₂₄H₂₇N₄O
MW	387.5
InChIKey	CPQVAKZHOMXNHY-ILESQWSVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	60
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	2.96
logP	3.3473
PSA	42.57
MR	123.933
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.91355
PM7_Total_Energy_ev	-4345.17594
PM7_Electronic_Energy_ev	-38496.32184
PM7_Dipole_Debye	15.73124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.382
PM7_LUMO_Energy_ev	-3.788
PM7_COSMO_Area_square_ang	408.05
PM7_COSMO_Volue_cubic_ang	485.66
PM7_Electron_Affinity_ev	3.788
PM7_Ionization_Energy_ev	11.382
PM7_Energy_Gap_ev	7.594
PM7_Global_Hardness_ev	3.797
PM7_Global_Softness_ev	0.2633658151171978
PM7_Chemical_Potential_ev	-7.585
PM7_Electronigativity_ev	7.585
PM7_Back_Donation_Energy_ev	-0.94925
PM7_Electrophilicity_ev	7.576010666315512
OPENEYE_Name	(11~{R})-11-benzyl-5-(o-tolylmethyl)-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)Cc5ccccc5C)CC2
Canonical_SMILES	Cc1ccccc1CN1CCn2c1nc(=O)c1c2CC[N@@H+](C1)Cc1ccccc1
InChI	1/C24H26N4O/c1-18-7-5-6-10-20(18)16-27-13-14-28-22-11-12-26(15-19-8-3-2-4-9-19)17-21(22)23(29)25-24(27)28/h2-10H,11-17H2,1H3/p+1/fC24H27N4O/h26H/q+1
InChI_3D	1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-27-13-14-28-22-11-12-26(15-19-8-3-2-4-9-19)17-21(22)23(29)25-24(27)28/h2-10H,11-17H2,1H3/p+1
AuxInfo	1/1/N:22,1,2,3,4,5,8,6,7,9,18,19,21,20,23,24,17,11,10,12,13,14,15,16,25,28,27,26,29/E:(3,4)(8,9)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;d13;s13;;s13;s14;s18;;s20;s11;s10;s12;s15d16;s14s16s20;s16s21s24;s17s19s23;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;/rC:-1.6197,-4.4764,0;-2.2662,-3.7134,0;-.6347,-4.3037,0;8.144,.8307,0;7.4745,.0878,0;-1.9241,-2.7682,0;-.2927,-3.3585,0;7.8409,1.7837,0;6.492,.3001,0;-.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;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;8.6327,.7251,0;7.6281,-.388,0;-2.2474,-2.3867,0;.1998,-3.2722,0;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	CHEMBL5196543_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196543_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196543_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196543_p7.sdf