CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109586_s0 (10308)

Formula C₁₅H₁₉N₃O₂

MW 273.33

InChIKey NSNFPYFHLSAXQT-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 2.25338

PSA 85.15

MR 74.9112

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.48048

PM7_Total_Energy_ev -3248.37368

PM7_Electronic_Energy_ev -23852.37038

PM7_Dipole_Debye 5.51761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.561

PM7_LUMO_Energy_ev -0.735

PM7_COSMO_Area_square_ang 300.58

PM7_COSMO_Volue_cubic_ang 342.88

PM7_Electron_Affinity_ev 0.735

PM7_Ionization_Energy_ev 9.561

PM7_Energy_Gap_ev 8.826

PM7_Global_Hardness_ev 4.413

PM7_Global_Softness_ev 0.22660321776569228

PM7_Chemical_Potential_ev -5.148

PM7_Electronigativity_ev 5.148

PM7_Back_Donation_Energy_ev -1.10325

PM7_Electrophilicity_ev 3.0027083616587356

OPENEYE_Name 1-[(1~{R},2~{R})-7-cyano-2-hydroxy-3,3-dimethyl-tetralin-1-yl]-3-methyl-urea

SMILES C(#N)c1ccc2c(c1)C(C(C(C2)(C)C)O)NC(=O)NC

Canonical_SMILES CNC(=O)N[C@H]1[C@H](O)C(C)(C)Cc2c1cc(cc2)C#N

InChI 1/C15H19N3O2/c1-15(2)7-10-5-4-9(8-16)6-11(10)12(13(15)19)18-14(20)17-3/h4-6,12-13,19H,7H2,1-3H3,(H2,17,18,20)/f/h17-18H

InChI_3D 1S/C15H19N3O2/c1-15(2)7-10-5-4-9(8-16)6-11(10)12(13(15)19)18-14(20)17-3/h4-6,12-13,19H,7H2,1-3H3,(H2,17,18,20)/t12-,13+/m1/s1

AuxInfo 1/1/N:13,14,15,2,3,4,9,1,5,6,7,10,11,8,12,16,18,17,20,19/E:(1,2)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s3;s4d6;;s6;s7;s10;s9s11;s12;s12;;t1;s8s10;s8s15;d8;s11;s2;s3;s4;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s20;/rC:-.8653,-.5012,0;0,1.0057,0;.8679,1.5135,0;.8679,-.4978,0;;1.7358,1.0057,0;1.7371,0,0;2.9036,-2.2048,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;4.0722,2.6523,0;5.1971,.7051,0;3.2033,-3.9107,0;-1.7306,-1.0025,0;3.2461,-1.2653,0;3.5459,-2.9712,0;1.9187,-2.3779,0;4.4595,.1762,0;-.4337,1.2544,0;.8679,2.0135,0;.8677,-.9978,0;2.2783,1.8942,0;2.922,1.8959,0;2.2825,-.882,0;3.6455,-.4677,0;4.542,2.4813,0;3.6023,2.8234,0;4.2432,3.1222,0;5.2836,1.1975,0;5.1106,.2126,0;5.6896,.6185,0;3.6731,-4.082,0;2.7336,-3.7394,0;3.032,-4.3805,0;3.7386,-1.1788,0;4.0384,-2.8847,0;4.7811,-.2067,0;

Duplicates CHEMBL109586_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109586_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109586_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109586_s0.sdf

Formula	C₁₅H₁₉N₃O₂
MW	273.33
InChIKey	NSNFPYFHLSAXQT-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	2.25338
PSA	85.15
MR	74.9112
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.48048
PM7_Total_Energy_ev	-3248.37368
PM7_Electronic_Energy_ev	-23852.37038
PM7_Dipole_Debye	5.51761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.561
PM7_LUMO_Energy_ev	-0.735
PM7_COSMO_Area_square_ang	300.58
PM7_COSMO_Volue_cubic_ang	342.88
PM7_Electron_Affinity_ev	0.735
PM7_Ionization_Energy_ev	9.561
PM7_Energy_Gap_ev	8.826
PM7_Global_Hardness_ev	4.413
PM7_Global_Softness_ev	0.22660321776569228
PM7_Chemical_Potential_ev	-5.148
PM7_Electronigativity_ev	5.148
PM7_Back_Donation_Energy_ev	-1.10325
PM7_Electrophilicity_ev	3.0027083616587356
OPENEYE_Name	1-[(1~{R},2~{R})-7-cyano-2-hydroxy-3,3-dimethyl-tetralin-1-yl]-3-methyl-urea
SMILES	C(#N)c1ccc2c(c1)C(C(C(C2)(C)C)O)NC(=O)NC
Canonical_SMILES	CNC(=O)N[C@H]1[C@H](O)C(C)(C)Cc2c1cc(cc2)C#N
InChI	1/C15H19N3O2/c1-15(2)7-10-5-4-9(8-16)6-11(10)12(13(15)19)18-14(20)17-3/h4-6,12-13,19H,7H2,1-3H3,(H2,17,18,20)/f/h17-18H
InChI_3D	1S/C15H19N3O2/c1-15(2)7-10-5-4-9(8-16)6-11(10)12(13(15)19)18-14(20)17-3/h4-6,12-13,19H,7H2,1-3H3,(H2,17,18,20)/t12-,13+/m1/s1
AuxInfo	1/1/N:13,14,15,2,3,4,9,1,5,6,7,10,11,8,12,16,18,17,20,19/E:(1,2)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s3;s4d6;;s6;s7;s10;s9s11;s12;s12;;t1;s8s10;s8s15;d8;s11;s2;s3;s4;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s20;/rC:-.8653,-.5012,0;0,1.0057,0;.8679,1.5135,0;.8679,-.4978,0;;1.7358,1.0057,0;1.7371,0,0;2.9036,-2.2048,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;4.0722,2.6523,0;5.1971,.7051,0;3.2033,-3.9107,0;-1.7306,-1.0025,0;3.2461,-1.2653,0;3.5459,-2.9712,0;1.9187,-2.3779,0;4.4595,.1762,0;-.4337,1.2544,0;.8679,2.0135,0;.8677,-.9978,0;2.2783,1.8942,0;2.922,1.8959,0;2.2825,-.882,0;3.6455,-.4677,0;4.542,2.4813,0;3.6023,2.8234,0;4.2432,3.1222,0;5.2836,1.1975,0;5.1106,.2126,0;5.6896,.6185,0;3.6731,-4.082,0;2.7336,-3.7394,0;3.032,-4.3805,0;3.7386,-1.1788,0;4.0384,-2.8847,0;4.7811,-.2067,0;
Duplicates	CHEMBL109586_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109586_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109586_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109586_s0.sdf