CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111663_s0_t1 (12728)

Formula C₁₆H₂₀N₄O₄

MW 332.36

InChIKey IOGDCYSLAJQHPX-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 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.4917

PSA 107.16

MR 91.9327

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.30917

PM7_Total_Energy_ev -4158.77624

PM7_Electronic_Energy_ev -29343.57149

PM7_Dipole_Debye 4.84895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.031

PM7_LUMO_Energy_ev -1.145

PM7_COSMO_Area_square_ang 363.03

PM7_COSMO_Volue_cubic_ang 392.35

PM7_Electron_Affinity_ev 1.145

PM7_Ionization_Energy_ev 8.031

PM7_Energy_Gap_ev 6.886

PM7_Global_Hardness_ev 3.443

PM7_Global_Softness_ev 0.2904443799012489

PM7_Chemical_Potential_ev -4.588

PM7_Electronigativity_ev 4.588

PM7_Back_Donation_Energy_ev -0.86075

PM7_Electrophilicity_ev 3.0568899215800176

OPENEYE_Name 1-butyl-3-[4-(2,5-dihydroxy-1-methyl-pyrrol-3-yl)phenyl]-1-nitroso-urea

SMILES c1cc(ccc1c2c(n(c(c2)O)C)O)NC(=O)N(CCCC)N=O

Canonical_SMILES CCCCN(C(=O)Nc1ccc(cc1)c1cc(n(c1O)C)O)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/h5-8,10,21-22H,3-4,9H2,1-2H3,(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/h5-8,10,21-22H,3-4,9H2,1-2H3,(H,17,23)

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:44nCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;d7;s5d8s10;;;s12;s14;s15;;s7s8s13;s6s9;s9s16s17;s7;s8;d9;d17;s1;s2;s3;s4;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;s21;s22;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;3.1725,-1.5174,0;1.7677,-2.5356,0;1.5883,-.8097,0;2.768,-2.4376,0;-.3065,.9518,0;1.3133,.9518,0;4.3495,-3.144,0;;1.0015,0,0;3.3049,-7.6059,0;.4993,2.5426,0;3.7128,-6.6929,0;4.1206,-5.7798,0;4.5285,-4.8668,0;5.9309,-3.8504,0;.5008,1.5426,0;3.3548,-3.2473,0;4.9363,-3.9537,0;-1.2577,1.2604,0;2.2648,1.2595,0;4.7573,-2.2309,0;6.5177,-4.6601,0;2.7859,-.2467,0;.6804,-1.7726,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-.2944,-.4041,0;2.8484,-7.402,0;3.7615,-7.8099,0;3.101,-8.0625,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;4.1693,-6.8968,0;3.2563,-6.489,0;4.5771,-5.9837,0;3.6641,-5.5759,0;4.985,-5.0707,0;4.0719,-4.6629,0;3.1509,-3.7039,0;-1.6291,.9257,0;2.3694,1.7484,0;

Duplicates CHEMBL111663_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111663_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111663_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111663_s0_t1.sdf

Formula	C₁₆H₂₀N₄O₄
MW	332.36
InChIKey	IOGDCYSLAJQHPX-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	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.4917
PSA	107.16
MR	91.9327
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.30917
PM7_Total_Energy_ev	-4158.77624
PM7_Electronic_Energy_ev	-29343.57149
PM7_Dipole_Debye	4.84895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.031
PM7_LUMO_Energy_ev	-1.145
PM7_COSMO_Area_square_ang	363.03
PM7_COSMO_Volue_cubic_ang	392.35
PM7_Electron_Affinity_ev	1.145
PM7_Ionization_Energy_ev	8.031
PM7_Energy_Gap_ev	6.886
PM7_Global_Hardness_ev	3.443
PM7_Global_Softness_ev	0.2904443799012489
PM7_Chemical_Potential_ev	-4.588
PM7_Electronigativity_ev	4.588
PM7_Back_Donation_Energy_ev	-0.86075
PM7_Electrophilicity_ev	3.0568899215800176
OPENEYE_Name	1-butyl-3-[4-(2,5-dihydroxy-1-methyl-pyrrol-3-yl)phenyl]-1-nitroso-urea
SMILES	c1cc(ccc1c2c(n(c(c2)O)C)O)NC(=O)N(CCCC)N=O
Canonical_SMILES	CCCCN(C(=O)Nc1ccc(cc1)c1cc(n(c1O)C)O)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/h5-8,10,21-22H,3-4,9H2,1-2H3,(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/h5-8,10,21-22H,3-4,9H2,1-2H3,(H,17,23)
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:44nCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;d7;s5d8s10;;;s12;s14;s15;;s7s8s13;s6s9;s9s16s17;s7;s8;d9;d17;s1;s2;s3;s4;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;s21;s22;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;3.1725,-1.5174,0;1.7677,-2.5356,0;1.5883,-.8097,0;2.768,-2.4376,0;-.3065,.9518,0;1.3133,.9518,0;4.3495,-3.144,0;;1.0015,0,0;3.3049,-7.6059,0;.4993,2.5426,0;3.7128,-6.6929,0;4.1206,-5.7798,0;4.5285,-4.8668,0;5.9309,-3.8504,0;.5008,1.5426,0;3.3548,-3.2473,0;4.9363,-3.9537,0;-1.2577,1.2604,0;2.2648,1.2595,0;4.7573,-2.2309,0;6.5177,-4.6601,0;2.7859,-.2467,0;.6804,-1.7726,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-.2944,-.4041,0;2.8484,-7.402,0;3.7615,-7.8099,0;3.101,-8.0625,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;4.1693,-6.8968,0;3.2563,-6.489,0;4.5771,-5.9837,0;3.6641,-5.5759,0;4.985,-5.0707,0;4.0719,-4.6629,0;3.1509,-3.7039,0;-1.6291,.9257,0;2.3694,1.7484,0;
Duplicates	CHEMBL111663_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111663_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111663_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111663_s0_t1.sdf