CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188756 (103048)

Formula C₁₈H₂₂N₄O

MW 310.4

InChIKey ZRFZWLSALKCYOF-XBTAAFKLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 4.0573

PSA 66.91

MR 90.1614

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.45041

PM7_Total_Energy_ev -3548.3124

PM7_Electronic_Energy_ev -26436.98069

PM7_Dipole_Debye 3.93475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.395

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 351.51

PM7_COSMO_Volue_cubic_ang 387.91

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 9.395

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -5.1515

PM7_Electronigativity_ev 5.1515

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 3.126894338399906

OPENEYE_Name 1-cyclohexyl-3-[[6-(2-pyridyl)-3-pyridyl]methyl]urea

SMILES c1ccnc(c1)c2ccc(cn2)CNC(=O)NC3CCCCC3

Canonical_SMILES O=C(NC1CCCCC1)NCc1ccc(nc1)c1ccccn1

InChI 1/C18H22N4O/c23-18(22-15-6-2-1-3-7-15)21-13-14-9-10-17(20-12-14)16-8-4-5-11-19-16/h4-5,8-12,15H,1-3,6-7,13H2,(H2,21,22,23)/f/h21-22H

InChI_3D 1S/C18H22N4O/c23-18(22-15-6-2-1-3-7-15)21-13-14-9-10-17(20-12-14)16-8-4-5-11-19-16/h4-5,8-12,15H,1-3,6-7,13H2,(H2,21,22,23)

AuxInfo 1/1/N:12,13,14,1,2,15,16,4,3,5,6,7,18,8,17,9,10,11,19,20,22,21,23/E:(2,3)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;d4;s5s9;;;s12;s12;s13;s14;s15s16;s8;d6s9;s7d10;s11s17;s11s18;d11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s21;s22;/rC:;-.8675,.4975,0;3.4701,1.9898,0;.8675,.4975,0;2.6025,1.4924,0;-.8675,1.5027,0;2.6113,3.4976,0;3.4789,2.9898,0;.8675,1.5027,0;1.735,2.0001,0;5.2256,4.977,0;7.4147,8.7486,0;7.7507,7.8067,0;6.4321,8.9342,0;7.0974,7.0427,0;5.7788,8.1703,0;6.1081,7.2206,0;4.3486,3.4834,0;0,2.0104,0;1.735,3.0053,0;6.0953,5.4707,0;5.2183,3.9771,0;4.3633,5.4834,0;0,-.5,0;-1.3001,.2469,0;3.9016,1.7373,0;1.3001,.2469,0;2.6003,.9924,0;-1.3012,1.7514,0;2.6158,3.9975,0;7.4198,9.2485,0;7.9078,8.8313,0;8.1855,8.0535,0;8.0689,7.421,0;6.0016,9.1887,0;6.6083,9.4021,0;7.5286,6.7895,0;6.9239,6.5738,0;5.3425,7.926,0;5.4617,8.5569,0;5.6148,7.1393,0;4.1018,3.9183,0;4.5954,3.0486,0;6.5264,5.2175,0;5.6494,3.7239,0;

Duplicates ChEBI188756

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188756.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188756.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188756.sdf

Formula	C₁₈H₂₂N₄O
MW	310.4
InChIKey	ZRFZWLSALKCYOF-XBTAAFKLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	4.0573
PSA	66.91
MR	90.1614
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.45041
PM7_Total_Energy_ev	-3548.3124
PM7_Electronic_Energy_ev	-26436.98069
PM7_Dipole_Debye	3.93475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.395
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	351.51
PM7_COSMO_Volue_cubic_ang	387.91
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	9.395
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-5.1515
PM7_Electronigativity_ev	5.1515
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	3.126894338399906
OPENEYE_Name	1-cyclohexyl-3-[[6-(2-pyridyl)-3-pyridyl]methyl]urea
SMILES	c1ccnc(c1)c2ccc(cn2)CNC(=O)NC3CCCCC3
Canonical_SMILES	O=C(NC1CCCCC1)NCc1ccc(nc1)c1ccccn1
InChI	1/C18H22N4O/c23-18(22-15-6-2-1-3-7-15)21-13-14-9-10-17(20-12-14)16-8-4-5-11-19-16/h4-5,8-12,15H,1-3,6-7,13H2,(H2,21,22,23)/f/h21-22H
InChI_3D	1S/C18H22N4O/c23-18(22-15-6-2-1-3-7-15)21-13-14-9-10-17(20-12-14)16-8-4-5-11-19-16/h4-5,8-12,15H,1-3,6-7,13H2,(H2,21,22,23)
AuxInfo	1/1/N:12,13,14,1,2,15,16,4,3,5,6,7,18,8,17,9,10,11,19,20,22,21,23/E:(2,3)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;d4;s5s9;;;s12;s12;s13;s14;s15s16;s8;d6s9;s7d10;s11s17;s11s18;d11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s21;s22;/rC:;-.8675,.4975,0;3.4701,1.9898,0;.8675,.4975,0;2.6025,1.4924,0;-.8675,1.5027,0;2.6113,3.4976,0;3.4789,2.9898,0;.8675,1.5027,0;1.735,2.0001,0;5.2256,4.977,0;7.4147,8.7486,0;7.7507,7.8067,0;6.4321,8.9342,0;7.0974,7.0427,0;5.7788,8.1703,0;6.1081,7.2206,0;4.3486,3.4834,0;0,2.0104,0;1.735,3.0053,0;6.0953,5.4707,0;5.2183,3.9771,0;4.3633,5.4834,0;0,-.5,0;-1.3001,.2469,0;3.9016,1.7373,0;1.3001,.2469,0;2.6003,.9924,0;-1.3012,1.7514,0;2.6158,3.9975,0;7.4198,9.2485,0;7.9078,8.8313,0;8.1855,8.0535,0;8.0689,7.421,0;6.0016,9.1887,0;6.6083,9.4021,0;7.5286,6.7895,0;6.9239,6.5738,0;5.3425,7.926,0;5.4617,8.5569,0;5.6148,7.1393,0;4.1018,3.9183,0;4.5954,3.0486,0;6.5264,5.2175,0;5.6494,3.7239,0;
Duplicates	ChEBI188756
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188756.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188756.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188756.sdf