CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197318_p0 (2540183)

Formula C₂₀H₂₄N₄O

MW 336.44

InChIKey KFMRURTXALYZOR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 53

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 1.74

logP 2.0345

PSA 41.37

MR 105.824

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.32377

PM7_Total_Energy_ev -3818.66716

PM7_Electronic_Energy_ev -31563.42434

PM7_Dipole_Debye 9.3039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.584

PM7_LUMO_Energy_ev 0.391

PM7_COSMO_Area_square_ang 366.16

PM7_COSMO_Volue_cubic_ang 418.84

PM7_Electron_Affinity_ev -0.391

PM7_Ionization_Energy_ev 8.584

PM7_Energy_Gap_ev 8.975

PM7_Global_Hardness_ev 4.4875

PM7_Global_Softness_ev 0.22284122562674094

PM7_Chemical_Potential_ev -4.0965

PM7_Electronigativity_ev 4.0965

PM7_Back_Donation_Energy_ev -1.121875

PM7_Electrophilicity_ev 1.8697840947075208

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

SMILES c1ccc(cc1)CN2Cc3c(n4c(nc3=O)N(CC4)CC5CC5)CC2

Canonical_SMILES O=c1nc2N(CCn2c2c1CN(CC2)Cc1ccccc1)CC1CC1

InChI 1/C20H24N4O/c25-19-17-14-22(12-15-4-2-1-3-5-15)9-8-18(17)24-11-10-23(20(24)21-19)13-16-6-7-16/h1-5,16H,6-14H2

InChI_3D 1S/C20H24N4O/c25-19-17-14-22(12-15-4-2-1-3-5-15)9-8-18(17)24-11-10-23(20(24)21-19)13-16-6-7-16/h1-5,16H,6-14H2

AuxInfo 1/0/N:1,2,3,4,5,13,14,12,15,17,16,19,20,11,6,18,7,8,9,10,21,24,23,22,25/E:(2,3)(4,5)(6,7)/rA:49cCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;s8;;s13;s12;;s16;s13s14;s6;s18;s9d10;s8s10s16;s10s17s20;s11s15s19;d9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;/rC:-3.4703,-2.0101,0;-3.4746,-1.0101,0;-2.6049,-2.5114,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;-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;6.8744,.0957,0;7.7591,.5619,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;6.912,1.0968,0;-.8653,-.5012,0;5.2015,1.4663,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;-3.9029,-2.2607,0;-3.9083,-.7614,0;-2.605,-3.0114,0;-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;7.0274,-.3804,0;6.3791,.0275,0;8.0953,.932,0;8.0653,.1666,0;-.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;7.1012,1.5597,0;-1.1159,-.0686,0;-.6147,-.9339,0;5.0959,.9776,0;5.307,1.9551,0;

Duplicates CHEMBL5197318_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197318_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197318_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197318_p0.sdf

Formula	C₂₀H₂₄N₄O
MW	336.44
InChIKey	KFMRURTXALYZOR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	53
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	1.74
logP	2.0345
PSA	41.37
MR	105.824
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.32377
PM7_Total_Energy_ev	-3818.66716
PM7_Electronic_Energy_ev	-31563.42434
PM7_Dipole_Debye	9.3039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.584
PM7_LUMO_Energy_ev	0.391
PM7_COSMO_Area_square_ang	366.16
PM7_COSMO_Volue_cubic_ang	418.84
PM7_Electron_Affinity_ev	-0.391
PM7_Ionization_Energy_ev	8.584
PM7_Energy_Gap_ev	8.975
PM7_Global_Hardness_ev	4.4875
PM7_Global_Softness_ev	0.22284122562674094
PM7_Chemical_Potential_ev	-4.0965
PM7_Electronigativity_ev	4.0965
PM7_Back_Donation_Energy_ev	-1.121875
PM7_Electrophilicity_ev	1.8697840947075208
OPENEYE_Name	(11~{R})-11-benzyl-5-(cyclopropylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
SMILES	c1ccc(cc1)CN2Cc3c(n4c(nc3=O)N(CC4)CC5CC5)CC2
Canonical_SMILES	O=c1nc2N(CCn2c2c1CN(CC2)Cc1ccccc1)CC1CC1
InChI	1/C20H24N4O/c25-19-17-14-22(12-15-4-2-1-3-5-15)9-8-18(17)24-11-10-23(20(24)21-19)13-16-6-7-16/h1-5,16H,6-14H2
InChI_3D	1S/C20H24N4O/c25-19-17-14-22(12-15-4-2-1-3-5-15)9-8-18(17)24-11-10-23(20(24)21-19)13-16-6-7-16/h1-5,16H,6-14H2
AuxInfo	1/0/N:1,2,3,4,5,13,14,12,15,17,16,19,20,11,6,18,7,8,9,10,21,24,23,22,25/E:(2,3)(4,5)(6,7)/rA:49cCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;s8;;s13;s12;;s16;s13s14;s6;s18;s9d10;s8s10s16;s10s17s20;s11s15s19;d9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;/rC:-3.4703,-2.0101,0;-3.4746,-1.0101,0;-2.6049,-2.5114,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;-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;6.8744,.0957,0;7.7591,.5619,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;6.912,1.0968,0;-.8653,-.5012,0;5.2015,1.4663,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;-3.9029,-2.2607,0;-3.9083,-.7614,0;-2.605,-3.0114,0;-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;7.0274,-.3804,0;6.3791,.0275,0;8.0953,.932,0;8.0653,.1666,0;-.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;7.1012,1.5597,0;-1.1159,-.0686,0;-.6147,-.9339,0;5.0959,.9776,0;5.307,1.9551,0;
Duplicates	CHEMBL5197318_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197318_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197318_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197318_p0.sdf