CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195860_p7 (2538598)

Formula C₁₉H₂₅N₄O

MW 325.43

InChIKey BCHDIFSNHUYPKY-BMLAZGTINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 2

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 1.67

logP 2.167

PSA 42.57

MR 104.253

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.8754

PM7_Total_Energy_ev -3704.4717

PM7_Electronic_Energy_ev -30760.64985

PM7_Dipole_Debye 19.46036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.431

PM7_LUMO_Energy_ev -3.712

PM7_COSMO_Area_square_ang 349.73

PM7_COSMO_Volue_cubic_ang 408.81

PM7_Electron_Affinity_ev 3.712

PM7_Ionization_Energy_ev 11.431

PM7_Energy_Gap_ev 7.719

PM7_Global_Hardness_ev 3.8595

PM7_Global_Softness_ev 0.25910091980826533

PM7_Chemical_Potential_ev -7.5715

PM7_Electronigativity_ev 7.5715

PM7_Back_Donation_Energy_ev -0.964875

PM7_Electrophilicity_ev 7.426818532193289

OPENEYE_Name (11~{S})-11-ethyl-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)CC

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

InChI 1/C19H24N4O/c1-3-21-9-8-17-16(13-21)18(24)20-19-22(10-11-23(17)19)12-15-7-5-4-6-14(15)2/h4-7H,3,8-13H2,1-2H3/p+1/fC19H25N4O/h21H/q+1

InChI_3D 1S/C19H24N4O/c1-3-21-9-8-17-16(13-21)18(24)20-19-22(10-11-23(17)19)12-15-7-5-4-6-14(15)2/h4-7H,3,8-13H2,1-2H3/p+1

AuxInfo 1/1/N:17,16,19,1,2,3,4,12,13,15,14,18,11,5,6,7,8,9,10,20,23,22,21,24/F:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;s8;s12;;s14;s5;;s6;s17;s9d10;s8s10s14;s10s15s18;s11s13s19;d9;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;/rC:8.144,.8307,0;7.4745,.0878,0;7.8409,1.7837,0;6.492,.3001,0;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;-1.9699,.3454,0;5.2015,1.4663,0;-.985,.1727,0;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;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;-2.0563,-.1471,0;-1.8836,.8379,0;-2.4624,.4318,0;5.0959,.9776,0;5.307,1.9551,0;-.8986,.6652,0;-1.0713,-.3198,0;-.1701,-.4702,0;

Duplicates CHEMBL5195860_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195860_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195860_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195860_p7.sdf

Formula	C₁₉H₂₅N₄O
MW	325.43
InChIKey	BCHDIFSNHUYPKY-BMLAZGTINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	2
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	1.67
logP	2.167
PSA	42.57
MR	104.253
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.8754
PM7_Total_Energy_ev	-3704.4717
PM7_Electronic_Energy_ev	-30760.64985
PM7_Dipole_Debye	19.46036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.431
PM7_LUMO_Energy_ev	-3.712
PM7_COSMO_Area_square_ang	349.73
PM7_COSMO_Volue_cubic_ang	408.81
PM7_Electron_Affinity_ev	3.712
PM7_Ionization_Energy_ev	11.431
PM7_Energy_Gap_ev	7.719
PM7_Global_Hardness_ev	3.8595
PM7_Global_Softness_ev	0.25910091980826533
PM7_Chemical_Potential_ev	-7.5715
PM7_Electronigativity_ev	7.5715
PM7_Back_Donation_Energy_ev	-0.964875
PM7_Electrophilicity_ev	7.426818532193289
OPENEYE_Name	(11~{S})-11-ethyl-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)CC
Canonical_SMILES	CC[N@H+]1CCc2c(C1)c(=O)nc1n2CCN1Cc1ccccc1C
InChI	1/C19H24N4O/c1-3-21-9-8-17-16(13-21)18(24)20-19-22(10-11-23(17)19)12-15-7-5-4-6-14(15)2/h4-7H,3,8-13H2,1-2H3/p+1/fC19H25N4O/h21H/q+1
InChI_3D	1S/C19H24N4O/c1-3-21-9-8-17-16(13-21)18(24)20-19-22(10-11-23(17)19)12-15-7-5-4-6-14(15)2/h4-7H,3,8-13H2,1-2H3/p+1
AuxInfo	1/1/N:17,16,19,1,2,3,4,12,13,15,14,18,11,5,6,7,8,9,10,20,23,22,21,24/F:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;s8;s12;;s14;s5;;s6;s17;s9d10;s8s10s14;s10s15s18;s11s13s19;d9;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;/rC:8.144,.8307,0;7.4745,.0878,0;7.8409,1.7837,0;6.492,.3001,0;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;-1.9699,.3454,0;5.2015,1.4663,0;-.985,.1727,0;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;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;-2.0563,-.1471,0;-1.8836,.8379,0;-2.4624,.4318,0;5.0959,.9776,0;5.307,1.9551,0;-.8986,.6652,0;-1.0713,-.3198,0;-.1701,-.4702,0;
Duplicates	CHEMBL5195860_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195860_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195860_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195860_p7.sdf