CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03677 (3964)

Formula C₁₇H₃₄N₂O

MW 282.47

InChIKey LPXYBLIRYGCMPQ-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 12

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.8

logP 5.5408

PSA 41.13

MR 87.9114

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.13326

PM7_Total_Energy_ev -3217.11223

PM7_Electronic_Energy_ev -24324.49116

PM7_Dipole_Debye 3.99615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.239

PM7_LUMO_Energy_ev 1.617

PM7_COSMO_Area_square_ang 380.88

PM7_COSMO_Volue_cubic_ang 406.92

PM7_Electron_Affinity_ev -1.617

PM7_Ionization_Energy_ev 9.239

PM7_Energy_Gap_ev 10.856

PM7_Global_Hardness_ev 5.428

PM7_Global_Softness_ev 0.18422991893883567

PM7_Chemical_Potential_ev -3.811

PM7_Electronigativity_ev 3.811

PM7_Back_Donation_Energy_ev -1.357

PM7_Electrophilicity_ev 1.3378519712601327

OPENEYE_Name 1-cyclohexyl-3-decyl-urea

SMILES C(=O)(NC1CCCCC1)NCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCNC(=O)NC1CCCCC1

InChI 1/C17H34N2O/c1-2-3-4-5-6-7-8-12-15-18-17(20)19-16-13-10-9-11-14-16/h16H,2-15H2,1H3,(H2,18,19,20)/f/h18-19H

InChI_3D 1S/C17H34N2O/c1-2-3-4-5-6-7-8-12-15-18-17(20)19-16-13-10-9-11-14-16/h16H,2-15H2,1H3,(H2,18,19,20)

AuxInfo 1/1/N:8,9,10,11,12,13,14,15,2,3,4,16,5,6,17,7,1,19,18,20/E:(10,11)(13,14)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s7;s1s17;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:-.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.5988,13.8684,0;3.2587,12.928,0;2.9185,11.9876,0;2.5783,11.0473,0;2.2381,10.1069,0;1.898,9.1665,0;1.5578,8.2262,0;1.2176,7.2858,0;.8775,6.3454,0;.5373,5.4051,0;-1.1275,3.3488,0;.1971,4.4647,0;-1.4316,5.0539,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;4.069,13.6983,0;3.1287,14.0384,0;3.7689,14.3385,0;2.7885,13.0981,0;3.7288,12.7579,0;2.4483,12.1577,0;3.3887,11.8175,0;2.1081,11.2173,0;3.0485,10.8772,0;1.768,10.277,0;2.7083,9.9368,0;1.4278,9.3366,0;2.3682,8.9964,0;1.0876,8.3963,0;2.028,8.0561,0;.7475,7.4559,0;1.6878,7.1157,0;.4073,6.5155,0;1.3476,6.1754,0;.0671,5.5752,0;1.0075,5.235,0;-1.6197,3.261,0;.5193,4.0823,0;

Duplicates DB03677

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03677.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03677.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03677.sdf

Formula	C₁₇H₃₄N₂O
MW	282.47
InChIKey	LPXYBLIRYGCMPQ-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	12
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.8
logP	5.5408
PSA	41.13
MR	87.9114
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.13326
PM7_Total_Energy_ev	-3217.11223
PM7_Electronic_Energy_ev	-24324.49116
PM7_Dipole_Debye	3.99615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.239
PM7_LUMO_Energy_ev	1.617
PM7_COSMO_Area_square_ang	380.88
PM7_COSMO_Volue_cubic_ang	406.92
PM7_Electron_Affinity_ev	-1.617
PM7_Ionization_Energy_ev	9.239
PM7_Energy_Gap_ev	10.856
PM7_Global_Hardness_ev	5.428
PM7_Global_Softness_ev	0.18422991893883567
PM7_Chemical_Potential_ev	-3.811
PM7_Electronigativity_ev	3.811
PM7_Back_Donation_Energy_ev	-1.357
PM7_Electrophilicity_ev	1.3378519712601327
OPENEYE_Name	1-cyclohexyl-3-decyl-urea
SMILES	C(=O)(NC1CCCCC1)NCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCNC(=O)NC1CCCCC1
InChI	1/C17H34N2O/c1-2-3-4-5-6-7-8-12-15-18-17(20)19-16-13-10-9-11-14-16/h16H,2-15H2,1H3,(H2,18,19,20)/f/h18-19H
InChI_3D	1S/C17H34N2O/c1-2-3-4-5-6-7-8-12-15-18-17(20)19-16-13-10-9-11-14-16/h16H,2-15H2,1H3,(H2,18,19,20)
AuxInfo	1/1/N:8,9,10,11,12,13,14,15,2,3,4,16,5,6,17,7,1,19,18,20/E:(10,11)(13,14)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s7;s1s17;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:-.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.5988,13.8684,0;3.2587,12.928,0;2.9185,11.9876,0;2.5783,11.0473,0;2.2381,10.1069,0;1.898,9.1665,0;1.5578,8.2262,0;1.2176,7.2858,0;.8775,6.3454,0;.5373,5.4051,0;-1.1275,3.3488,0;.1971,4.4647,0;-1.4316,5.0539,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;4.069,13.6983,0;3.1287,14.0384,0;3.7689,14.3385,0;2.7885,13.0981,0;3.7288,12.7579,0;2.4483,12.1577,0;3.3887,11.8175,0;2.1081,11.2173,0;3.0485,10.8772,0;1.768,10.277,0;2.7083,9.9368,0;1.4278,9.3366,0;2.3682,8.9964,0;1.0876,8.3963,0;2.028,8.0561,0;.7475,7.4559,0;1.6878,7.1157,0;.4073,6.5155,0;1.3476,6.1754,0;.0671,5.5752,0;1.0075,5.235,0;-1.6197,3.261,0;.5193,4.0823,0;
Duplicates	DB03677
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03677.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03677.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03677.sdf