CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192017_p0 (2534372)

Formula C₂₃H₂₅N₅O

MW 387.48

InChIKey UQGJJIKMKDBURV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.5281

PSA 54.26

MR 120.765

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.04758

PM7_Total_Energy_ev -4387.48061

PM7_Electronic_Energy_ev -37828.51979

PM7_Dipole_Debye 8.48444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -0.203

PM7_COSMO_Area_square_ang 402.42

PM7_COSMO_Volue_cubic_ang 475.5

PM7_Electron_Affinity_ev 0.203

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 8.569

PM7_Global_Hardness_ev 4.2845

PM7_Global_Softness_ev 0.2333994631812347

PM7_Chemical_Potential_ev -4.4875

PM7_Electronigativity_ev 4.4875

PM7_Back_Donation_Energy_ev -1.071125

PM7_Electrophilicity_ev 2.350059079239118

OPENEYE_Name (11~{R})-5-(o-tolylmethyl)-11-(3-pyridylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one

SMILES c1ccc(c(c1)C)CN2c3nc(=O)c4c(n3CC2)CCN(C4)Cc5cccnc5

Canonical_SMILES Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(C1)Cc1cccnc1

InChI 1/C23H25N5O/c1-17-5-2-3-7-19(17)15-27-11-12-28-21-8-10-26(14-18-6-4-9-24-13-18)16-20(21)22(29)25-23(27)28/h2-7,9,13H,8,10-12,14-16H2,1H3

InChI_3D 1S/C23H25N5O/c1-17-5-2-3-7-19(17)15-27-11-12-28-21-8-10-26(14-18-6-4-9-24-13-18)16-20(21)22(29)25-23(27)28/h2-7,9,13H,8,10-12,14-16H2,1H3

AuxInfo 1/0/N:21,1,2,3,4,6,5,17,7,18,20,19,8,22,23,16,10,9,11,12,13,14,15,24,25,28,27,26,29/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;s6d8;d4;d5s10;;d12;s12;;s12;s13;s17;;s19;s10;s9;s11;d7s8;s14d15;s13s15s19;s15s20s23;s16s18s22;d14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:8.144,.8307,0;7.4745,.0878,0;-2.5938,-2.5075,0;7.8409,1.7837,0;6.492,.3001,0;-1.7307,-2.0025,0;-3.4658,-2.0074,0;-2.6026,-.5024,0;-1.7306,-1.0025,0;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;-.8653,-.5012,0;5.2015,1.4663,0;-3.4746,-1.0023,0;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;-2.5916,-3.0075,0;8.1772,2.1537,0;6.1573,-.0714,0;-1.2969,-2.2512,0;-3.8973,-2.2599,0;-2.6026,-.0024,0;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;-1.1159,-.0686,0;-.6147,-.9339,0;5.0959,.9776,0;5.307,1.9551,0;

Duplicates CHEMBL5192017_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192017_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192017_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192017_p0.sdf

Formula	C₂₃H₂₅N₅O
MW	387.48
InChIKey	UQGJJIKMKDBURV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.5281
PSA	54.26
MR	120.765
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.04758
PM7_Total_Energy_ev	-4387.48061
PM7_Electronic_Energy_ev	-37828.51979
PM7_Dipole_Debye	8.48444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-0.203
PM7_COSMO_Area_square_ang	402.42
PM7_COSMO_Volue_cubic_ang	475.5
PM7_Electron_Affinity_ev	0.203
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	8.569
PM7_Global_Hardness_ev	4.2845
PM7_Global_Softness_ev	0.2333994631812347
PM7_Chemical_Potential_ev	-4.4875
PM7_Electronigativity_ev	4.4875
PM7_Back_Donation_Energy_ev	-1.071125
PM7_Electrophilicity_ev	2.350059079239118
OPENEYE_Name	(11~{R})-5-(o-tolylmethyl)-11-(3-pyridylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
SMILES	c1ccc(c(c1)C)CN2c3nc(=O)c4c(n3CC2)CCN(C4)Cc5cccnc5
Canonical_SMILES	Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(C1)Cc1cccnc1
InChI	1/C23H25N5O/c1-17-5-2-3-7-19(17)15-27-11-12-28-21-8-10-26(14-18-6-4-9-24-13-18)16-20(21)22(29)25-23(27)28/h2-7,9,13H,8,10-12,14-16H2,1H3
InChI_3D	1S/C23H25N5O/c1-17-5-2-3-7-19(17)15-27-11-12-28-21-8-10-26(14-18-6-4-9-24-13-18)16-20(21)22(29)25-23(27)28/h2-7,9,13H,8,10-12,14-16H2,1H3
AuxInfo	1/0/N:21,1,2,3,4,6,5,17,7,18,20,19,8,22,23,16,10,9,11,12,13,14,15,24,25,28,27,26,29/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;s6d8;d4;d5s10;;d12;s12;;s12;s13;s17;;s19;s10;s9;s11;d7s8;s14d15;s13s15s19;s15s20s23;s16s18s22;d14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:8.144,.8307,0;7.4745,.0878,0;-2.5938,-2.5075,0;7.8409,1.7837,0;6.492,.3001,0;-1.7307,-2.0025,0;-3.4658,-2.0074,0;-2.6026,-.5024,0;-1.7306,-1.0025,0;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;-.8653,-.5012,0;5.2015,1.4663,0;-3.4746,-1.0023,0;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;-2.5916,-3.0075,0;8.1772,2.1537,0;6.1573,-.0714,0;-1.2969,-2.2512,0;-3.8973,-2.2599,0;-2.6026,-.0024,0;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;-1.1159,-.0686,0;-.6147,-.9339,0;5.0959,.9776,0;5.307,1.9551,0;
Duplicates	CHEMBL5192017_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192017_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192017_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192017_p0.sdf