CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193583_p0 (106900)

Formula C₂₅H₃₆N₄O₃

MW 440.58

InChIKey FFSCWMCXOMDFOS-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.7732

PSA 68.62

MR 129.884

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.53723

PM7_Total_Energy_ev -5186.51851

PM7_Electronic_Energy_ev -50849.9406

PM7_Dipole_Debye 6.77153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.82

PM7_LUMO_Energy_ev 0.425

PM7_COSMO_Area_square_ang 448.05

PM7_COSMO_Volue_cubic_ang 561.49

PM7_Electron_Affinity_ev -0.425

PM7_Ionization_Energy_ev 7.82

PM7_Energy_Gap_ev 8.245

PM7_Global_Hardness_ev 4.1225

PM7_Global_Softness_ev 0.2425712553062462

PM7_Chemical_Potential_ev -3.6975

PM7_Electronigativity_ev 3.6975

PM7_Back_Donation_Energy_ev -1.030625

PM7_Electrophilicity_ev 1.6581572164948453

OPENEYE_Name ~{N}-[[(1~{S},2~{R},4~{S},5~{R})-5-[5-(3,4-dimethoxyphenyl)-2-methyl-pyrazol-3-yl]quinuclidin-2-yl]methyl]-2,2-dimethyl-propanamide

SMILES c1cc(c(cc1c2cc(n(n2)C)C3CN4CCC3CC4CNC(=O)C(C)(C)C)OC)OC

Canonical_SMILES COc1cc(ccc1OC)c1nn(c(c1)[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)C(C)(C)C)C

InChI 1/C25H36N4O3/c1-25(2,3)24(30)26-14-18-11-16-9-10-29(18)15-19(16)21-13-20(27-28(21)4)17-7-8-22(31-5)23(12-17)32-6/h7-8,12-13,16,18-19H,9-11,14-15H2,1-6H3,(H,26,30)/f/h26H

InChI_3D 1S/C25H36N4O3/c1-25(2,3)24(30)26-14-18-11-16-9-10-29(18)15-19(16)21-13-20(27-28(21)4)17-7-8-22(31-5)23(12-17)32-6/h7-8,12-13,16,18-19H,9-11,14-15H2,1-6H3,(H,26,30)/t16-,18+,19-/m0/s1

AuxInfo 1/1/N:18,19,20,21,22,23,1,2,11,13,12,3,4,24,14,16,5,17,15,8,9,6,7,10,25,29,26,27,28,30,31,32/E:(1,2,3)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;s4s5;d4;;;;s11;;s9s14;s11s12s15;s12;;;;;;;s17;s10s18s19s20;d8;s9s21s26;s13s14s17;s10s24;d10;s6s22;s7s23;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;/rC:5.2763,1.5763,0;5.9736,2.293,0;4.0292,2.7826,0;2.6214,1.2379,0;4.3055,1.8161,0;5.6973,3.2595,0;4.7237,3.5092,0;3.6113,1.0963,0;2.1826,.3376,0;-5.0105,.0152,0;;-1.9631,.0354,0;.0282,1.4032,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;-1.9631,1.4385,0;-6.1706,.8241,0;-5.8194,-1.1448,0;-6.9795,-.336,0;2.7612,-1.3498,0;7.3641,3.7307,0;5.1441,5.1895,0;-3.6859,1.1312,0;-5.995,-.1604,0;3.7886,.1118,0;2.9016,-.3597,0;-.7521,2.1473,0;-4.6704,.9556,0;-4.3662,-.7495,0;6.3947,3.9762,0;4.4488,4.4707,0;5.4137,1.0955,0;6.4585,2.171,0;3.5438,2.9025,0;2.3872,1.6796,0;.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;.629,-.4348,0;-.7521,-1.1591,0;-2.136,1.9077,0;-5.6784,.9119,0;-6.6628,.7363,0;-6.2584,1.3163,0;-6.3116,-1.2326,0;-5.7316,-1.6371,0;-5.3272,-1.057,0;-7.0673,.1563,0;-6.8917,-.8282,0;-7.4717,-.4238,0;2.2662,-1.2796,0;3.2563,-1.42,0;2.6911,-1.8449,0;7.2413,3.246,0;7.4869,4.2154,0;7.8488,3.6079,0;5.5035,4.8419,0;4.7847,5.5371,0;5.4917,5.5489,0;-3.5981,.639,0;-3.7737,1.6234,0;-4.9925,1.338,0;

Duplicates ChEBI193583_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193583_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193583_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193583_p0.sdf

Formula	C₂₅H₃₆N₄O₃
MW	440.58
InChIKey	FFSCWMCXOMDFOS-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.7732
PSA	68.62
MR	129.884
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.53723
PM7_Total_Energy_ev	-5186.51851
PM7_Electronic_Energy_ev	-50849.9406
PM7_Dipole_Debye	6.77153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.82
PM7_LUMO_Energy_ev	0.425
PM7_COSMO_Area_square_ang	448.05
PM7_COSMO_Volue_cubic_ang	561.49
PM7_Electron_Affinity_ev	-0.425
PM7_Ionization_Energy_ev	7.82
PM7_Energy_Gap_ev	8.245
PM7_Global_Hardness_ev	4.1225
PM7_Global_Softness_ev	0.2425712553062462
PM7_Chemical_Potential_ev	-3.6975
PM7_Electronigativity_ev	3.6975
PM7_Back_Donation_Energy_ev	-1.030625
PM7_Electrophilicity_ev	1.6581572164948453
OPENEYE_Name	~{N}-[[(1~{S},2~{R},4~{S},5~{R})-5-[5-(3,4-dimethoxyphenyl)-2-methyl-pyrazol-3-yl]quinuclidin-2-yl]methyl]-2,2-dimethyl-propanamide
SMILES	c1cc(c(cc1c2cc(n(n2)C)C3CN4CCC3CC4CNC(=O)C(C)(C)C)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)c1nn(c(c1)[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)C(C)(C)C)C
InChI	1/C25H36N4O3/c1-25(2,3)24(30)26-14-18-11-16-9-10-29(18)15-19(16)21-13-20(27-28(21)4)17-7-8-22(31-5)23(12-17)32-6/h7-8,12-13,16,18-19H,9-11,14-15H2,1-6H3,(H,26,30)/f/h26H
InChI_3D	1S/C25H36N4O3/c1-25(2,3)24(30)26-14-18-11-16-9-10-29(18)15-19(16)21-13-20(27-28(21)4)17-7-8-22(31-5)23(12-17)32-6/h7-8,12-13,16,18-19H,9-11,14-15H2,1-6H3,(H,26,30)/t16-,18+,19-/m0/s1
AuxInfo	1/1/N:18,19,20,21,22,23,1,2,11,13,12,3,4,24,14,16,5,17,15,8,9,6,7,10,25,29,26,27,28,30,31,32/E:(1,2,3)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;s4s5;d4;;;;s11;;s9s14;s11s12s15;s12;;;;;;;s17;s10s18s19s20;d8;s9s21s26;s13s14s17;s10s24;d10;s6s22;s7s23;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;/rC:5.2763,1.5763,0;5.9736,2.293,0;4.0292,2.7826,0;2.6214,1.2379,0;4.3055,1.8161,0;5.6973,3.2595,0;4.7237,3.5092,0;3.6113,1.0963,0;2.1826,.3376,0;-5.0105,.0152,0;;-1.9631,.0354,0;.0282,1.4032,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;-1.9631,1.4385,0;-6.1706,.8241,0;-5.8194,-1.1448,0;-6.9795,-.336,0;2.7612,-1.3498,0;7.3641,3.7307,0;5.1441,5.1895,0;-3.6859,1.1312,0;-5.995,-.1604,0;3.7886,.1118,0;2.9016,-.3597,0;-.7521,2.1473,0;-4.6704,.9556,0;-4.3662,-.7495,0;6.3947,3.9762,0;4.4488,4.4707,0;5.4137,1.0955,0;6.4585,2.171,0;3.5438,2.9025,0;2.3872,1.6796,0;.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;.629,-.4348,0;-.7521,-1.1591,0;-2.136,1.9077,0;-5.6784,.9119,0;-6.6628,.7363,0;-6.2584,1.3163,0;-6.3116,-1.2326,0;-5.7316,-1.6371,0;-5.3272,-1.057,0;-7.0673,.1563,0;-6.8917,-.8282,0;-7.4717,-.4238,0;2.2662,-1.2796,0;3.2563,-1.42,0;2.6911,-1.8449,0;7.2413,3.246,0;7.4869,4.2154,0;7.8488,3.6079,0;5.5035,4.8419,0;4.7847,5.5371,0;5.4917,5.5489,0;-3.5981,.639,0;-3.7737,1.6234,0;-4.9925,1.338,0;
Duplicates	ChEBI193583_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193583_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193583_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193583_p0.sdf