CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107531_s0 (8048)

Formula C₁₉H₁₉N₃O

MW 305.38

InChIKey ZDCYUKJSHYEXLY-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 4.56628

PSA 64.92

MR 90.3034

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.13061

PM7_Total_Energy_ev -3443.98917

PM7_Electronic_Energy_ev -25970.47467

PM7_Dipole_Debye 5.00192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 341.35

PM7_COSMO_Volue_cubic_ang 380.95

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -4.9075

PM7_Electronigativity_ev 4.9075

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 3.0040609018336037

OPENEYE_Name 1-[(1~{S})-6-cyano-3,3-dimethyl-indan-1-yl]-3-phenyl-urea

SMILES C(#N)c1ccc2c(c1)C(CC2(C)C)NC(=O)Nc3ccccc3

Canonical_SMILES N#Cc1ccc2c(c1)[C@@H](NC(=O)Nc1ccccc1)CC2(C)C

InChI 1/C19H19N3O/c1-19(2)11-17(15-10-13(12-20)8-9-16(15)19)22-18(23)21-14-6-4-3-5-7-14/h3-10,17H,11H2,1-2H3,(H2,21,22,23)/f/h21-22H

InChI_3D 1S/C19H19N3O/c1-19(2)11-17(15-10-13(12-20)8-9-16(15)19)22-18(23)21-14-6-4-3-5-7-14/h3-10,17H,11H2,1-2H3,(H2,21,22,23)/t17-/m0/s1

AuxInfo 1/1/N:18,19,2,3,4,7,8,5,6,9,15,1,10,13,12,11,16,14,17,20,21,22,23/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;;s1s5d9;s6;s9d11;d7s8;;;s12s15;s11s15;s17;s17;t1;s13s14;s14s16;d14;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s18;s18;s18;s19;s19;s19;s21;s22;/rC:-.8653,-1.507,0;5.0752,-6.7039,0;5.9427,-6.2064,0;4.2077,-6.2064,0;;.868,.5079,0;5.9427,-5.2012,0;4.2077,-5.2012,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;5.0752,-4.6935,0;4.2093,-3.1935,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;2.2871,1.2246,0;4.2093,1.186,0;-1.7306,-2.0082,0;5.0753,-3.6935,0;4.2093,-2.1935,0;3.3432,-3.6934,0;5.0752,-7.2039,0;6.3753,-6.4571,0;3.775,-6.457,0;-.4337,.2487,0;.868,1.0079,0;6.3765,-4.9525,0;3.774,-4.9524,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;2.4904,-1.7752,0;1.8304,1.0213,0;2.0838,1.6814,0;2.7439,1.4279,0;3.9593,1.619,0;4.6423,1.436,0;4.4593,.753,0;5.5083,-3.4435,0;4.6423,-1.9435,0;

Duplicates CHEMBL107531_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107531_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107531_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107531_s0.sdf

Formula	C₁₉H₁₉N₃O
MW	305.38
InChIKey	ZDCYUKJSHYEXLY-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	4.56628
PSA	64.92
MR	90.3034
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.13061
PM7_Total_Energy_ev	-3443.98917
PM7_Electronic_Energy_ev	-25970.47467
PM7_Dipole_Debye	5.00192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	341.35
PM7_COSMO_Volue_cubic_ang	380.95
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-4.9075
PM7_Electronigativity_ev	4.9075
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	3.0040609018336037
OPENEYE_Name	1-[(1~{S})-6-cyano-3,3-dimethyl-indan-1-yl]-3-phenyl-urea
SMILES	C(#N)c1ccc2c(c1)C(CC2(C)C)NC(=O)Nc3ccccc3
Canonical_SMILES	N#Cc1ccc2c(c1)[C@@H](NC(=O)Nc1ccccc1)CC2(C)C
InChI	1/C19H19N3O/c1-19(2)11-17(15-10-13(12-20)8-9-16(15)19)22-18(23)21-14-6-4-3-5-7-14/h3-10,17H,11H2,1-2H3,(H2,21,22,23)/f/h21-22H
InChI_3D	1S/C19H19N3O/c1-19(2)11-17(15-10-13(12-20)8-9-16(15)19)22-18(23)21-14-6-4-3-5-7-14/h3-10,17H,11H2,1-2H3,(H2,21,22,23)/t17-/m0/s1
AuxInfo	1/1/N:18,19,2,3,4,7,8,5,6,9,15,1,10,13,12,11,16,14,17,20,21,22,23/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;;s1s5d9;s6;s9d11;d7s8;;;s12s15;s11s15;s17;s17;t1;s13s14;s14s16;d14;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s18;s18;s18;s19;s19;s19;s21;s22;/rC:-.8653,-1.507,0;5.0752,-6.7039,0;5.9427,-6.2064,0;4.2077,-6.2064,0;;.868,.5079,0;5.9427,-5.2012,0;4.2077,-5.2012,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;5.0752,-4.6935,0;4.2093,-3.1935,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;2.2871,1.2246,0;4.2093,1.186,0;-1.7306,-2.0082,0;5.0753,-3.6935,0;4.2093,-2.1935,0;3.3432,-3.6934,0;5.0752,-7.2039,0;6.3753,-6.4571,0;3.775,-6.457,0;-.4337,.2487,0;.868,1.0079,0;6.3765,-4.9525,0;3.774,-4.9524,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;2.4904,-1.7752,0;1.8304,1.0213,0;2.0838,1.6814,0;2.7439,1.4279,0;3.9593,1.619,0;4.6423,1.436,0;4.4593,.753,0;5.5083,-3.4435,0;4.6423,-1.9435,0;
Duplicates	CHEMBL107531_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107531_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107531_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107531_s0.sdf