CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111663_s0_t0 (12727)

Formula C₁₆H₂₀N₄O₄

MW 332.36

InChIKey KUEAUGOGAMLKAF-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.4852

PSA 99.15

MR 92.4897

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.22544

PM7_Total_Energy_ev -4160.24241

PM7_Electronic_Energy_ev -29632.3635

PM7_Dipole_Debye 2.21893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev -1.391

PM7_COSMO_Area_square_ang 361.64

PM7_COSMO_Volue_cubic_ang 396.19

PM7_Electron_Affinity_ev 1.391

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 7.76

PM7_Global_Hardness_ev 3.88

PM7_Global_Softness_ev 0.25773195876288657

PM7_Chemical_Potential_ev -5.271

PM7_Electronigativity_ev 5.271

PM7_Back_Donation_Energy_ev -0.97

PM7_Electrophilicity_ev 3.5803403350515466

OPENEYE_Name 1-butyl-3-[4-[(3~{R})-1-methyl-2,5-dioxo-pyrrolidin-3-yl]phenyl]-1-nitroso-urea

SMILES c1cc(ccc1C2C(=O)N(C(=O)C2)C)NC(=O)N(CCCC)N=O

Canonical_SMILES CCCCN(C(=O)Nc1ccc(cc1)[C@H]1CC(=O)N(C1=O)C)N=O

InChI 1/C16H20N4O4/c1-3-4-9-20(18-24)16(23)17-12-7-5-11(6-8-12)13-10-14(21)19(2)15(13)22/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,23)/f/h17H

InChI_3D 1S/C16H20N4O4/c1-3-4-9-20(18-24)16(23)17-12-7-5-11(6-8-12)13-10-14(21)19(2)15(13)22/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,23)/t13-/m1/s1

AuxInfo 1/1/N:12,13,14,15,1,2,3,4,16,10,5,6,11,7,8,9,19,17,18,20,21,22,23,24/E:(5,6)(7,8)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s5s8s10;;;s12;s14;s15;;s7s8s13;s6s9;s9s16s17;d7;d8;d9;d17;s1;s2;s3;s4;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:-.0189,-1.3978,0;1.7064,-1.5805,0;-.1248,-2.3974,0;1.6006,-2.5802,0;.8962,-.9944,0;.6844,-2.9937,0;-.3065,.9518,0;1.3133,.9518,0;1.3876,-4.5765,0;;1.0015,0,0;-2.3732,-7.195,0;.4993,2.5426,0;-1.4593,-6.789,0;-.5454,-6.383,0;.3684,-5.977,0;2.0909,-6.1594,0;.5008,1.5426,0;.5791,-3.9881,0;1.2823,-5.571,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.3015,-4.1705,0;1.9855,-7.1538,0;-.4227,-1.103,0;2.1631,-1.3769,0;-.5823,-2.5991,0;2.0057,-2.8732,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;-2.5762,-6.738,0;-2.1702,-7.6519,0;-2.8301,-7.398,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-1.2563,-7.2459,0;-1.6623,-6.332,0;-.3424,-6.8399,0;-.7484,-5.926,0;.5714,-6.4339,0;.1654,-5.52,0;.1222,-4.1911,0;

Duplicates CHEMBL111663_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111663_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111663_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111663_s0_t0.sdf

Formula	C₁₆H₂₀N₄O₄
MW	332.36
InChIKey	KUEAUGOGAMLKAF-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.4852
PSA	99.15
MR	92.4897
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.22544
PM7_Total_Energy_ev	-4160.24241
PM7_Electronic_Energy_ev	-29632.3635
PM7_Dipole_Debye	2.21893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	-1.391
PM7_COSMO_Area_square_ang	361.64
PM7_COSMO_Volue_cubic_ang	396.19
PM7_Electron_Affinity_ev	1.391
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	7.76
PM7_Global_Hardness_ev	3.88
PM7_Global_Softness_ev	0.25773195876288657
PM7_Chemical_Potential_ev	-5.271
PM7_Electronigativity_ev	5.271
PM7_Back_Donation_Energy_ev	-0.97
PM7_Electrophilicity_ev	3.5803403350515466
OPENEYE_Name	1-butyl-3-[4-[(3~{R})-1-methyl-2,5-dioxo-pyrrolidin-3-yl]phenyl]-1-nitroso-urea
SMILES	c1cc(ccc1C2C(=O)N(C(=O)C2)C)NC(=O)N(CCCC)N=O
Canonical_SMILES	CCCCN(C(=O)Nc1ccc(cc1)[C@H]1CC(=O)N(C1=O)C)N=O
InChI	1/C16H20N4O4/c1-3-4-9-20(18-24)16(23)17-12-7-5-11(6-8-12)13-10-14(21)19(2)15(13)22/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,23)/f/h17H
InChI_3D	1S/C16H20N4O4/c1-3-4-9-20(18-24)16(23)17-12-7-5-11(6-8-12)13-10-14(21)19(2)15(13)22/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,23)/t13-/m1/s1
AuxInfo	1/1/N:12,13,14,15,1,2,3,4,16,10,5,6,11,7,8,9,19,17,18,20,21,22,23,24/E:(5,6)(7,8)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s5s8s10;;;s12;s14;s15;;s7s8s13;s6s9;s9s16s17;d7;d8;d9;d17;s1;s2;s3;s4;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:-.0189,-1.3978,0;1.7064,-1.5805,0;-.1248,-2.3974,0;1.6006,-2.5802,0;.8962,-.9944,0;.6844,-2.9937,0;-.3065,.9518,0;1.3133,.9518,0;1.3876,-4.5765,0;;1.0015,0,0;-2.3732,-7.195,0;.4993,2.5426,0;-1.4593,-6.789,0;-.5454,-6.383,0;.3684,-5.977,0;2.0909,-6.1594,0;.5008,1.5426,0;.5791,-3.9881,0;1.2823,-5.571,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.3015,-4.1705,0;1.9855,-7.1538,0;-.4227,-1.103,0;2.1631,-1.3769,0;-.5823,-2.5991,0;2.0057,-2.8732,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;-2.5762,-6.738,0;-2.1702,-7.6519,0;-2.8301,-7.398,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-1.2563,-7.2459,0;-1.6623,-6.332,0;-.3424,-6.8399,0;-.7484,-5.926,0;.5714,-6.4339,0;.1654,-5.52,0;.1222,-4.1911,0;
Duplicates	CHEMBL111663_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111663_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111663_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111663_s0_t0.sdf