CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31454_p0 (9437)

Formula C₁₈H₂₉N₃O₂

MW 319.45

InChIKey SVCQBXMFONNZHX-NPVYFSBINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.4802

PSA 53.6

MR 96.8594

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.94848

PM7_Total_Energy_ev -3751.84157

PM7_Electronic_Energy_ev -31253.82157

PM7_Dipole_Debye 4.70669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.371

PM7_LUMO_Energy_ev 0.437

PM7_COSMO_Area_square_ang 347.25

PM7_COSMO_Volue_cubic_ang 431.03

PM7_Electron_Affinity_ev -0.437

PM7_Ionization_Energy_ev 8.371

PM7_Energy_Gap_ev 8.808

PM7_Global_Hardness_ev 4.404

PM7_Global_Softness_ev 0.22706630336058128

PM7_Chemical_Potential_ev -3.967

PM7_Electronigativity_ev 3.967

PM7_Back_Donation_Energy_ev -1.101

PM7_Electrophilicity_ev 1.7866813124432335

OPENEYE_Name 1-ethyl-3-[3-[3-(1-piperidylmethyl)phenoxy]propyl]urea

SMILES c1cc(cc(c1)OCCCNC(=O)NCC)CN2CCCCC2

Canonical_SMILES CCNC(=O)NCCCOc1cccc(c1)CN1CCCCC1

InChI 1/C18H29N3O2/c1-2-19-18(22)20-10-7-13-23-17-9-6-8-16(14-17)15-21-11-4-3-5-12-21/h6,8-9,14H,2-5,7,10-13,15H2,1H3,(H2,19,20,22)/f/h19-20H

InChI_3D 1S/C18H29N3O2/c1-2-19-18(22)20-10-7-13-23-17-9-6-8-16(14-17)15-21-11-4-3-5-12-21/h6,8-9,14H,2-5,7,10-13,15H2,1H3,(H2,19,20,22)

AuxInfo 1/1/N:13,16,8,9,10,1,15,2,3,17,11,12,18,4,14,5,6,7,20,21,19,22,23/E:(4,5)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;s8;s9;s10;;s5;;s13;s15;s15;s11s12s14;s7s16;s7s17;d7;s6s18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;/rC:.8697,5.5117,0;.8653,4.5117,0;-.0001,6.0156,0;-.8698,4.5143,0;0,4.0104,0;-.8743,5.5194,0;-.867,10.5194,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8679,12.5169,0;0,3.0104,0;-1.7367,8.0207,0;.0012,12.0181,0;-1.7352,9.0206,0;-1.7381,7.0207,0;0,2.0104,0;-.8656,11.5194,0;-1.7338,10.0206,0;-.0017,10.0181,0;-1.7396,6.0207,0;1.3034,5.7604,0;1.298,4.261,0;.0021,6.5156,0;-1.3024,4.2636,0;.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;1.1173,12.0835,0;.6186,12.9503,0;1.3013,12.7662,0;.5,3.0104,0;-.5,3.0104,0;-2.2367,8.0214,0;-1.2367,8.0199,0;-.2482,12.4515,0;.2506,11.5848,0;-1.2352,9.0199,0;-2.2352,9.0214,0;-2.2381,7.0214,0;-1.2381,7.0199,0;-1.2982,11.77,0;-2.1664,10.2713,0;

Duplicates ChEBI31454_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31454_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31454_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31454_p0.sdf

Formula	C₁₈H₂₉N₃O₂
MW	319.45
InChIKey	SVCQBXMFONNZHX-NPVYFSBINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.4802
PSA	53.6
MR	96.8594
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.94848
PM7_Total_Energy_ev	-3751.84157
PM7_Electronic_Energy_ev	-31253.82157
PM7_Dipole_Debye	4.70669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.371
PM7_LUMO_Energy_ev	0.437
PM7_COSMO_Area_square_ang	347.25
PM7_COSMO_Volue_cubic_ang	431.03
PM7_Electron_Affinity_ev	-0.437
PM7_Ionization_Energy_ev	8.371
PM7_Energy_Gap_ev	8.808
PM7_Global_Hardness_ev	4.404
PM7_Global_Softness_ev	0.22706630336058128
PM7_Chemical_Potential_ev	-3.967
PM7_Electronigativity_ev	3.967
PM7_Back_Donation_Energy_ev	-1.101
PM7_Electrophilicity_ev	1.7866813124432335
OPENEYE_Name	1-ethyl-3-[3-[3-(1-piperidylmethyl)phenoxy]propyl]urea
SMILES	c1cc(cc(c1)OCCCNC(=O)NCC)CN2CCCCC2
Canonical_SMILES	CCNC(=O)NCCCOc1cccc(c1)CN1CCCCC1
InChI	1/C18H29N3O2/c1-2-19-18(22)20-10-7-13-23-17-9-6-8-16(14-17)15-21-11-4-3-5-12-21/h6,8-9,14H,2-5,7,10-13,15H2,1H3,(H2,19,20,22)/f/h19-20H
InChI_3D	1S/C18H29N3O2/c1-2-19-18(22)20-10-7-13-23-17-9-6-8-16(14-17)15-21-11-4-3-5-12-21/h6,8-9,14H,2-5,7,10-13,15H2,1H3,(H2,19,20,22)
AuxInfo	1/1/N:13,16,8,9,10,1,15,2,3,17,11,12,18,4,14,5,6,7,20,21,19,22,23/E:(4,5)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;s8;s9;s10;;s5;;s13;s15;s15;s11s12s14;s7s16;s7s17;d7;s6s18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;/rC:.8697,5.5117,0;.8653,4.5117,0;-.0001,6.0156,0;-.8698,4.5143,0;0,4.0104,0;-.8743,5.5194,0;-.867,10.5194,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8679,12.5169,0;0,3.0104,0;-1.7367,8.0207,0;.0012,12.0181,0;-1.7352,9.0206,0;-1.7381,7.0207,0;0,2.0104,0;-.8656,11.5194,0;-1.7338,10.0206,0;-.0017,10.0181,0;-1.7396,6.0207,0;1.3034,5.7604,0;1.298,4.261,0;.0021,6.5156,0;-1.3024,4.2636,0;.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;1.1173,12.0835,0;.6186,12.9503,0;1.3013,12.7662,0;.5,3.0104,0;-.5,3.0104,0;-2.2367,8.0214,0;-1.2367,8.0199,0;-.2482,12.4515,0;.2506,11.5848,0;-1.2352,9.0199,0;-2.2352,9.0214,0;-2.2381,7.0214,0;-1.2381,7.0199,0;-1.2982,11.77,0;-2.1664,10.2713,0;
Duplicates	ChEBI31454_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31454_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31454_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31454_p0.sdf