CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189477_p7 (103680)

Formula C₂₆H₃₅N₆O

MW 447.6

InChIKey UTXNBBGSQOOZMT-JZYQQDCANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 4.95498

PSA 87.18

MR 134.276

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.59036

PM7_Total_Energy_ev -5071.38789

PM7_Electronic_Energy_ev -51215.57764

PM7_Dipole_Debye 24.88134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.438

PM7_LUMO_Energy_ev -3.655

PM7_COSMO_Area_square_ang 447.5

PM7_COSMO_Volue_cubic_ang 577.23

PM7_Electron_Affinity_ev 3.655

PM7_Ionization_Energy_ev 11.438

PM7_Energy_Gap_ev 7.783

PM7_Global_Hardness_ev 3.8915

PM7_Global_Softness_ev 0.2569703199280483

PM7_Chemical_Potential_ev -7.5465

PM7_Electronigativity_ev 7.5465

PM7_Back_Donation_Energy_ev -0.972875

PM7_Electrophilicity_ev 7.3171864640883975

OPENEYE_Name 1-(3-cyanophenyl)-3-[[(1~{S},2~{R},4~{S},5~{R})-5-(5-cyclohexyl-2-methyl-pyrazol-3-yl)quinuclidin-1-ium-2-yl]methyl]urea

SMILES C(#N)c1cccc(c1)NC(=O)NCC2CC3CC[NH+]2CC3c4cc(nn4C)C5CCCCC5

Canonical_SMILES N#Cc1cccc(c1)NC(=O)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2c1cc(nn1C)C1CCCCC1

InChI 1/C26H34N6O/c1-31-25(14-24(30-31)19-7-3-2-4-8-19)23-17-32-11-10-20(23)13-22(32)16-28-26(33)29-21-9-5-6-18(12-21)15-27/h5-6,9,12,14,19-20,22-23H,2-4,7-8,10-11,13,16-17H2,1H3,(H2,28,29,33)/p+1/fC26H35N6O/h28-29,32H/q+1

InChI_3D 1S/C26H34N6O/c1-31-25(14-24(30-31)19-7-3-2-4-8-19)23-17-32-11-10-20(23)13-22(32)16-28-26(33)29-21-9-5-6-18(12-21)15-27/h5-6,9,12,14,19-20,22-23H,2-4,7-8,10-11,13,16-17H2,1H3,(H2,28,29,33)/p+1/t20-,22+,23-/m0/s1

AuxInfo 1/1/N:25,12,13,14,2,3,15,16,4,17,19,5,18,6,1,26,20,7,21,23,8,24,22,9,10,11,27,32,31,28,29,30,33/E:(3,4)(7,8)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s1s3d5;d4s5;s6;d6;;;s12;s12;s13;s14;;;s17;;s9s15s16;s10s20;s17s18s22;s18;;s24;t1;d9;s10s25s28;s19s20s24;s8s11;s11s26;d11;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s31;s32;s30;/rC:-7.5097,3.931,0;-6.5743,6.4084,0;-7.2118,5.638,0;-5.5837,6.2378,0;-5.8782,4.528,0;2.6214,1.2379,0;-6.8688,4.6986,0;-5.2306,5.2967,0;3.6113,1.0963,0;2.1826,.3376,0;-3.8994,4.1887,0;6.8258,2.5635,0;6.4205,1.6493,0;6.2414,3.375,0;5.4206,1.5455,0;5.2416,3.2713,0;;-1.9631,.0354,0;.0282,1.4032,0;.4589,1.4385,0;4.8261,2.356,0;.4589,.0354,0;-.7521,-.6591,0;-1.9631,1.4385,0;2.7612,-1.3498,0;-2.5681,3.0806,0;-8.1505,3.1633,0;3.7886,.1118,0;2.9016,-.3597,0;-.7521,2.1473,0;-4.2451,5.127,0;-2.9139,4.0189,0;-4.5391,3.4201,0;-6.7478,6.8774,0;-7.7046,5.7229,0;-5.2649,6.6231,0;-5.7067,4.0583,0;2.3872,1.6796,0;7.1739,2.9224,0;7.2402,2.2838,0;6.9057,1.5286,0;6.3854,1.1505,0;6.1047,3.856,0;6.6915,3.5927,0;5.5588,1.065,0;4.9718,1.3252,0;4.7571,3.3948,0;5.2781,3.7699,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;.6318,1.9077,0;.9511,1.3507,0;4.4125,2.6369,0;.629,-.4348,0;-.7521,-1.1591,0;-2.4553,1.3507,0;2.2662,-1.2796,0;3.2563,-1.42,0;2.6911,-1.8449,0;-3.0373,2.9077,0;-2.099,3.2534,0;-3.9252,5.5113,0;-2.594,4.4032,0;-.7521,2.6473,0;

Duplicates ChEBI189477_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189477_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189477_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189477_p7.sdf

Formula	C₂₆H₃₅N₆O
MW	447.6
InChIKey	UTXNBBGSQOOZMT-JZYQQDCANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	4.95498
PSA	87.18
MR	134.276
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.59036
PM7_Total_Energy_ev	-5071.38789
PM7_Electronic_Energy_ev	-51215.57764
PM7_Dipole_Debye	24.88134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.438
PM7_LUMO_Energy_ev	-3.655
PM7_COSMO_Area_square_ang	447.5
PM7_COSMO_Volue_cubic_ang	577.23
PM7_Electron_Affinity_ev	3.655
PM7_Ionization_Energy_ev	11.438
PM7_Energy_Gap_ev	7.783
PM7_Global_Hardness_ev	3.8915
PM7_Global_Softness_ev	0.2569703199280483
PM7_Chemical_Potential_ev	-7.5465
PM7_Electronigativity_ev	7.5465
PM7_Back_Donation_Energy_ev	-0.972875
PM7_Electrophilicity_ev	7.3171864640883975
OPENEYE_Name	1-(3-cyanophenyl)-3-[[(1~{S},2~{R},4~{S},5~{R})-5-(5-cyclohexyl-2-methyl-pyrazol-3-yl)quinuclidin-1-ium-2-yl]methyl]urea
SMILES	C(#N)c1cccc(c1)NC(=O)NCC2CC3CC[NH+]2CC3c4cc(nn4C)C5CCCCC5
Canonical_SMILES	N#Cc1cccc(c1)NC(=O)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2c1cc(nn1C)C1CCCCC1
InChI	1/C26H34N6O/c1-31-25(14-24(30-31)19-7-3-2-4-8-19)23-17-32-11-10-20(23)13-22(32)16-28-26(33)29-21-9-5-6-18(12-21)15-27/h5-6,9,12,14,19-20,22-23H,2-4,7-8,10-11,13,16-17H2,1H3,(H2,28,29,33)/p+1/fC26H35N6O/h28-29,32H/q+1
InChI_3D	1S/C26H34N6O/c1-31-25(14-24(30-31)19-7-3-2-4-8-19)23-17-32-11-10-20(23)13-22(32)16-28-26(33)29-21-9-5-6-18(12-21)15-27/h5-6,9,12,14,19-20,22-23H,2-4,7-8,10-11,13,16-17H2,1H3,(H2,28,29,33)/p+1/t20-,22+,23-/m0/s1
AuxInfo	1/1/N:25,12,13,14,2,3,15,16,4,17,19,5,18,6,1,26,20,7,21,23,8,24,22,9,10,11,27,32,31,28,29,30,33/E:(3,4)(7,8)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s1s3d5;d4s5;s6;d6;;;s12;s12;s13;s14;;;s17;;s9s15s16;s10s20;s17s18s22;s18;;s24;t1;d9;s10s25s28;s19s20s24;s8s11;s11s26;d11;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s31;s32;s30;/rC:-7.5097,3.931,0;-6.5743,6.4084,0;-7.2118,5.638,0;-5.5837,6.2378,0;-5.8782,4.528,0;2.6214,1.2379,0;-6.8688,4.6986,0;-5.2306,5.2967,0;3.6113,1.0963,0;2.1826,.3376,0;-3.8994,4.1887,0;6.8258,2.5635,0;6.4205,1.6493,0;6.2414,3.375,0;5.4206,1.5455,0;5.2416,3.2713,0;;-1.9631,.0354,0;.0282,1.4032,0;.4589,1.4385,0;4.8261,2.356,0;.4589,.0354,0;-.7521,-.6591,0;-1.9631,1.4385,0;2.7612,-1.3498,0;-2.5681,3.0806,0;-8.1505,3.1633,0;3.7886,.1118,0;2.9016,-.3597,0;-.7521,2.1473,0;-4.2451,5.127,0;-2.9139,4.0189,0;-4.5391,3.4201,0;-6.7478,6.8774,0;-7.7046,5.7229,0;-5.2649,6.6231,0;-5.7067,4.0583,0;2.3872,1.6796,0;7.1739,2.9224,0;7.2402,2.2838,0;6.9057,1.5286,0;6.3854,1.1505,0;6.1047,3.856,0;6.6915,3.5927,0;5.5588,1.065,0;4.9718,1.3252,0;4.7571,3.3948,0;5.2781,3.7699,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;.6318,1.9077,0;.9511,1.3507,0;4.4125,2.6369,0;.629,-.4348,0;-.7521,-1.1591,0;-2.4553,1.3507,0;2.2662,-1.2796,0;3.2563,-1.42,0;2.6911,-1.8449,0;-3.0373,2.9077,0;-2.099,3.2534,0;-3.9252,5.5113,0;-2.594,4.4032,0;-.7521,2.6473,0;
Duplicates	ChEBI189477_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189477_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189477_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189477_p7.sdf