CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194447_p7 (2537055)

Formula C₂₃H₂₅N₄O

MW 373.48

InChIKey QKTDFKHWLJITMV-MUUSFGGINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 57

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 2.66

logP 3.0389

PSA 42.57

MR 118.967

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 201.4404

PM7_Total_Energy_ev -4195.0954

PM7_Electronic_Energy_ev -36314.41032

PM7_Dipole_Debye 15.05811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.613

PM7_LUMO_Energy_ev -3.794

PM7_COSMO_Area_square_ang 396.05

PM7_COSMO_Volue_cubic_ang 461.38

PM7_Electron_Affinity_ev 3.794

PM7_Ionization_Energy_ev 11.613

PM7_Energy_Gap_ev 7.819

PM7_Global_Hardness_ev 3.9095

PM7_Global_Softness_ev 0.2557871850620284

PM7_Chemical_Potential_ev -7.7035

PM7_Electronigativity_ev 7.7035

PM7_Back_Donation_Energy_ev -0.977375

PM7_Electrophilicity_ev 7.589706132497762

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

SMILES c1ccc(cc1)CN2c3nc(=O)c4c(n3CC2)CC[NH+](C4)Cc5ccccc5

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

InChI 1/C23H24N4O/c28-22-20-17-25(15-18-7-3-1-4-8-18)12-11-21(20)27-14-13-26(23(27)24-22)16-19-9-5-2-6-10-19/h1-10H,11-17H2/p+1/fC23H25N4O/h25H/q+1

InChI_3D 1S/C23H24N4O/c28-22-20-17-25(15-18-7-3-1-4-8-18)12-11-21(20)27-14-13-26(23(27)24-22)16-19-9-5-2-6-10-19/h1-10H,11-17H2/p+1

AuxInfo 1/1/N:2,1,5,6,3,4,9,10,7,8,18,19,21,20,23,22,17,12,11,13,14,15,16,24,27,26,25,28/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s13;;s13;s14;s18;;s20;s11;s12;s15d16;s14s16s20;s16s21s22;s17s19s23;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:8.144,.8307,0;-1.6197,-4.4764,0;7.4745,.0878,0;7.8409,1.7837,0;-2.2662,-3.7134,0;-.6347,-4.3037,0;6.492,.3001,0;6.8583,1.9959,0;-1.9241,-2.7682,0;-.2927,-3.3585,0;6.1789,1.2552,0;-.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;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;5.2015,1.4663,0;-.5954,-1.6456,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;8.6327,.7251,0;-1.7898,-4.9466,0;7.6281,-.388,0;8.1772,2.1537,0;-2.7583,-3.8019,0;-.3131,-4.6866,0;6.1573,-.0714,0;6.7068,2.4724,0;-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;-.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;5.0959,.9776,0;5.307,1.9551,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;-.4925,.0864,0;

Duplicates CHEMBL5194447_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194447_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194447_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194447_p7.sdf

Formula	C₂₃H₂₅N₄O
MW	373.48
InChIKey	QKTDFKHWLJITMV-MUUSFGGINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	57
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	2.66
logP	3.0389
PSA	42.57
MR	118.967
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	201.4404
PM7_Total_Energy_ev	-4195.0954
PM7_Electronic_Energy_ev	-36314.41032
PM7_Dipole_Debye	15.05811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.613
PM7_LUMO_Energy_ev	-3.794
PM7_COSMO_Area_square_ang	396.05
PM7_COSMO_Volue_cubic_ang	461.38
PM7_Electron_Affinity_ev	3.794
PM7_Ionization_Energy_ev	11.613
PM7_Energy_Gap_ev	7.819
PM7_Global_Hardness_ev	3.9095
PM7_Global_Softness_ev	0.2557871850620284
PM7_Chemical_Potential_ev	-7.7035
PM7_Electronigativity_ev	7.7035
PM7_Back_Donation_Energy_ev	-0.977375
PM7_Electrophilicity_ev	7.589706132497762
OPENEYE_Name	(11~{R})-5,11-dibenzyl-2,5,7-triaza-11-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
SMILES	c1ccc(cc1)CN2c3nc(=O)c4c(n3CC2)CC[NH+](C4)Cc5ccccc5
Canonical_SMILES	O=c1nc2N(CCn2c2c1C[N@H+](CC2)Cc1ccccc1)Cc1ccccc1
InChI	1/C23H24N4O/c28-22-20-17-25(15-18-7-3-1-4-8-18)12-11-21(20)27-14-13-26(23(27)24-22)16-19-9-5-2-6-10-19/h1-10H,11-17H2/p+1/fC23H25N4O/h25H/q+1
InChI_3D	1S/C23H24N4O/c28-22-20-17-25(15-18-7-3-1-4-8-18)12-11-21(20)27-14-13-26(23(27)24-22)16-19-9-5-2-6-10-19/h1-10H,11-17H2/p+1
AuxInfo	1/1/N:2,1,5,6,3,4,9,10,7,8,18,19,21,20,23,22,17,12,11,13,14,15,16,24,27,26,25,28/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s13;;s13;s14;s18;;s20;s11;s12;s15d16;s14s16s20;s16s21s22;s17s19s23;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:8.144,.8307,0;-1.6197,-4.4764,0;7.4745,.0878,0;7.8409,1.7837,0;-2.2662,-3.7134,0;-.6347,-4.3037,0;6.492,.3001,0;6.8583,1.9959,0;-1.9241,-2.7682,0;-.2927,-3.3585,0;6.1789,1.2552,0;-.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;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;5.2015,1.4663,0;-.5954,-1.6456,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;8.6327,.7251,0;-1.7898,-4.9466,0;7.6281,-.388,0;8.1772,2.1537,0;-2.7583,-3.8019,0;-.3131,-4.6866,0;6.1573,-.0714,0;6.7068,2.4724,0;-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;-.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;5.0959,.9776,0;5.307,1.9551,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;-.4925,.0864,0;
Duplicates	CHEMBL5194447_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194447_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194447_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194447_p7.sdf