CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194447_p0 (2537054)

Formula C₂₃H₂₄N₄O

MW 372.47

InChIKey QKTDFKHWLJITMV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 2.8247

PSA 41.37

MR 118.004

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.46372

PM7_Total_Energy_ev -4187.59181

PM7_Electronic_Energy_ev -35767.44646

PM7_Dipole_Debye 9.24018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev -0.081

PM7_COSMO_Area_square_ang 395.94

PM7_COSMO_Volue_cubic_ang 458.45

PM7_Electron_Affinity_ev 0.081

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 8.53

PM7_Global_Hardness_ev 4.265

PM7_Global_Softness_ev 0.23446658851113716

PM7_Chemical_Potential_ev -4.346

PM7_Electronigativity_ev 4.346

PM7_Back_Donation_Energy_ev -1.06625

PM7_Electrophilicity_ev 2.214269167643611

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

SMILES c1ccc(cc1)CN2c3nc(=O)c4c(n3CC2)CCN(C4)Cc5ccccc5

Canonical_SMILES O=c1nc2N(CCn2c2c1CN(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

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

AuxInfo 1/0/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)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:8.144,.8307,0;-3.4703,-2.0101,0;7.4745,.0878,0;7.8409,1.7837,0;-3.4746,-1.0101,0;-2.6049,-2.5114,0;6.492,.3001,0;6.8583,1.9959,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;6.1789,1.2552,0;-1.7306,-1.0025,0;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;-.8653,-.5012,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;8.6327,.7251,0;-3.9029,-2.2607,0;7.6281,-.388,0;8.1772,2.1537,0;-3.9083,-.7614,0;-2.605,-3.0114,0;6.1573,-.0714,0;6.7068,2.4724,0;-2.607,-.0063,0;-1.3025,-2.2583,0;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;-1.1159,-.0686,0;-.6147,-.9339,0;

Duplicates CHEMBL5194447_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194447_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194447_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194447_p0.sdf

Formula	C₂₃H₂₄N₄O
MW	372.47
InChIKey	QKTDFKHWLJITMV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	2.8247
PSA	41.37
MR	118.004
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.46372
PM7_Total_Energy_ev	-4187.59181
PM7_Electronic_Energy_ev	-35767.44646
PM7_Dipole_Debye	9.24018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	-0.081
PM7_COSMO_Area_square_ang	395.94
PM7_COSMO_Volue_cubic_ang	458.45
PM7_Electron_Affinity_ev	0.081
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	8.53
PM7_Global_Hardness_ev	4.265
PM7_Global_Softness_ev	0.23446658851113716
PM7_Chemical_Potential_ev	-4.346
PM7_Electronigativity_ev	4.346
PM7_Back_Donation_Energy_ev	-1.06625
PM7_Electrophilicity_ev	2.214269167643611
OPENEYE_Name	(11~{R})-5,11-dibenzyl-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
SMILES	c1ccc(cc1)CN2c3nc(=O)c4c(n3CC2)CCN(C4)Cc5ccccc5
Canonical_SMILES	O=c1nc2N(CCn2c2c1CN(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
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
AuxInfo	1/0/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)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:8.144,.8307,0;-3.4703,-2.0101,0;7.4745,.0878,0;7.8409,1.7837,0;-3.4746,-1.0101,0;-2.6049,-2.5114,0;6.492,.3001,0;6.8583,1.9959,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;6.1789,1.2552,0;-1.7306,-1.0025,0;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;-.8653,-.5012,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;8.6327,.7251,0;-3.9029,-2.2607,0;7.6281,-.388,0;8.1772,2.1537,0;-3.9083,-.7614,0;-2.605,-3.0114,0;6.1573,-.0714,0;6.7068,2.4724,0;-2.607,-.0063,0;-1.3025,-2.2583,0;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;-1.1159,-.0686,0;-.6147,-.9339,0;
Duplicates	CHEMBL5194447_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194447_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194447_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194447_p0.sdf