CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194557 (2537173)

Formula C₃₃H₆₈N₂O

MW 508.91

InChIKey OHRUAUZVZIZFPJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 103

Rotat_Bonds 30

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 13.29

logP 11.1524

PSA 23.55

MR 167.126

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.27967

PM7_Total_Energy_ev -5642.80985

PM7_Electronic_Energy_ev -64275.64192

PM7_Dipole_Debye 3.80503

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev 1.511

PM7_COSMO_Area_square_ang 650.34

PM7_COSMO_Volue_cubic_ang 792.3

PM7_Electron_Affinity_ev -1.511

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 10.112

PM7_Global_Hardness_ev 5.056

PM7_Global_Softness_ev 0.19778481012658228

PM7_Chemical_Potential_ev -3.545

PM7_Electronigativity_ev 3.545

PM7_Back_Donation_Energy_ev -1.264

PM7_Electrophilicity_ev 1.2427833267405064

OPENEYE_Name 1,1,3,3-tetraoctylurea

SMILES C(=O)(N(CCCCCCCC)CCCCCCCC)N(CCCCCCCC)CCCCCCCC

Canonical_SMILES CCCCCCCCN(C(=O)N(CCCCCCCC)CCCCCCCC)CCCCCCCC

InChI 1/C33H68N2O/c1-5-9-13-17-21-25-29-34(30-26-22-18-14-10-6-2)33(36)35(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3

InChI_3D 1S/C33H68N2O/c1-5-9-13-17-21-25-29-34(30-26-22-18-14-10-6-2)33(36)35(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,1,34,35,36/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(25,26,27,28)(29,30,31,32)(34,35)/rA:104nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s1s30s31;s1s32s33;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;/rC:;3.5,-7.7942,0;-8.5,-.866,0;-2.5,6.866,0;3.5,7.7942,0;3,-6.9282,0;-7.5,-.866,0;-2.5,5.866,0;3,6.9282,0;2.5,-6.0622,0;-6.5,-.866,0;-2.5,4.866,0;2.5,6.0622,0;2,-5.1962,0;-5.5,-.866,0;-2.5,3.866,0;2,5.1962,0;1.5,-4.3301,0;-4.5,-.866,0;-2.5,2.866,0;1.5,4.3301,0;1,-3.4641,0;-3.5,-.866,0;-2.5,1.866,0;1,3.4641,0;.5,-2.5981,0;-2.5,-.866,0;-2.5,.866,0;.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-1.5,.866,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;3.933,-7.5442,0;3.067,-8.0442,0;3.75,-8.2272,0;-8.5,-.366,0;-8.5,-1.366,0;-9,-.866,0;-2,6.866,0;-3,6.866,0;-2.5,7.366,0;3.067,8.0442,0;3.933,7.5442,0;3.75,8.2272,0;2.567,-7.1782,0;3.433,-6.6782,0;-7.5,-1.366,0;-7.5,-.366,0;-3,5.866,0;-2,5.866,0;3.433,6.6782,0;2.567,7.1782,0;2.067,-6.3122,0;2.933,-5.8122,0;-6.5,-1.366,0;-6.5,-.366,0;-3,4.866,0;-2,4.866,0;2.933,5.8122,0;2.067,6.3122,0;1.567,-5.4462,0;2.433,-4.9462,0;-5.5,-1.366,0;-5.5,-.366,0;-3,3.866,0;-2,3.866,0;2.433,4.9462,0;1.567,5.4462,0;1.067,-4.5801,0;1.933,-4.0801,0;-4.5,-.366,0;-4.5,-1.366,0;-2,2.866,0;-3,2.866,0;1.933,4.0801,0;1.067,4.5801,0;.567,-3.7141,0;1.433,-3.2141,0;-3.5,-.366,0;-3.5,-1.366,0;-2,1.866,0;-3,1.866,0;1.433,3.2141,0;.567,3.7141,0;.067,-2.8481,0;.933,-2.3481,0;-2.5,-.366,0;-2.5,-1.366,0;-2.5,.366,0;-3,.866,0;.933,2.3481,0;.067,2.8481,0;-.433,-1.9821,0;.433,-1.4821,0;-1.5,-.366,0;-1.5,-1.366,0;-1.5,1.366,0;-1.5,.366,0;.433,1.4821,0;-.433,1.9821,0;

Duplicates CHEMBL5194557

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194557.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194557.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194557.sdf

Formula	C₃₃H₆₈N₂O
MW	508.91
InChIKey	OHRUAUZVZIZFPJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	103
Rotat_Bonds	30
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	13.29
logP	11.1524
PSA	23.55
MR	167.126
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.27967
PM7_Total_Energy_ev	-5642.80985
PM7_Electronic_Energy_ev	-64275.64192
PM7_Dipole_Debye	3.80503
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	1.511
PM7_COSMO_Area_square_ang	650.34
PM7_COSMO_Volue_cubic_ang	792.3
PM7_Electron_Affinity_ev	-1.511
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	10.112
PM7_Global_Hardness_ev	5.056
PM7_Global_Softness_ev	0.19778481012658228
PM7_Chemical_Potential_ev	-3.545
PM7_Electronigativity_ev	3.545
PM7_Back_Donation_Energy_ev	-1.264
PM7_Electrophilicity_ev	1.2427833267405064
OPENEYE_Name	1,1,3,3-tetraoctylurea
SMILES	C(=O)(N(CCCCCCCC)CCCCCCCC)N(CCCCCCCC)CCCCCCCC
Canonical_SMILES	CCCCCCCCN(C(=O)N(CCCCCCCC)CCCCCCCC)CCCCCCCC
InChI	1/C33H68N2O/c1-5-9-13-17-21-25-29-34(30-26-22-18-14-10-6-2)33(36)35(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3
InChI_3D	1S/C33H68N2O/c1-5-9-13-17-21-25-29-34(30-26-22-18-14-10-6-2)33(36)35(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,1,34,35,36/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(25,26,27,28)(29,30,31,32)(34,35)/rA:104nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s1s30s31;s1s32s33;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;/rC:;3.5,-7.7942,0;-8.5,-.866,0;-2.5,6.866,0;3.5,7.7942,0;3,-6.9282,0;-7.5,-.866,0;-2.5,5.866,0;3,6.9282,0;2.5,-6.0622,0;-6.5,-.866,0;-2.5,4.866,0;2.5,6.0622,0;2,-5.1962,0;-5.5,-.866,0;-2.5,3.866,0;2,5.1962,0;1.5,-4.3301,0;-4.5,-.866,0;-2.5,2.866,0;1.5,4.3301,0;1,-3.4641,0;-3.5,-.866,0;-2.5,1.866,0;1,3.4641,0;.5,-2.5981,0;-2.5,-.866,0;-2.5,.866,0;.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-1.5,.866,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;3.933,-7.5442,0;3.067,-8.0442,0;3.75,-8.2272,0;-8.5,-.366,0;-8.5,-1.366,0;-9,-.866,0;-2,6.866,0;-3,6.866,0;-2.5,7.366,0;3.067,8.0442,0;3.933,7.5442,0;3.75,8.2272,0;2.567,-7.1782,0;3.433,-6.6782,0;-7.5,-1.366,0;-7.5,-.366,0;-3,5.866,0;-2,5.866,0;3.433,6.6782,0;2.567,7.1782,0;2.067,-6.3122,0;2.933,-5.8122,0;-6.5,-1.366,0;-6.5,-.366,0;-3,4.866,0;-2,4.866,0;2.933,5.8122,0;2.067,6.3122,0;1.567,-5.4462,0;2.433,-4.9462,0;-5.5,-1.366,0;-5.5,-.366,0;-3,3.866,0;-2,3.866,0;2.433,4.9462,0;1.567,5.4462,0;1.067,-4.5801,0;1.933,-4.0801,0;-4.5,-.366,0;-4.5,-1.366,0;-2,2.866,0;-3,2.866,0;1.933,4.0801,0;1.067,4.5801,0;.567,-3.7141,0;1.433,-3.2141,0;-3.5,-.366,0;-3.5,-1.366,0;-2,1.866,0;-3,1.866,0;1.433,3.2141,0;.567,3.7141,0;.067,-2.8481,0;.933,-2.3481,0;-2.5,-.366,0;-2.5,-1.366,0;-2.5,.366,0;-3,.866,0;.933,2.3481,0;.067,2.8481,0;-.433,-1.9821,0;.433,-1.4821,0;-1.5,-.366,0;-1.5,-1.366,0;-1.5,1.366,0;-1.5,.366,0;.433,1.4821,0;-.433,1.9821,0;
Duplicates	CHEMBL5194557
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194557.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194557.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194557.sdf