CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193583_p7 (106901)

Formula C₂₅H₃₇N₄O₃

MW 441.59

InChIKey FFSCWMCXOMDFOS-UHOWITSYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.9874

PSA 69.82

MR 130.846

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.59501

PM7_Total_Energy_ev -5193.58645

PM7_Electronic_Energy_ev -51300.20855

PM7_Dipole_Debye 22.35538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.822

PM7_LUMO_Energy_ev -3.59

PM7_COSMO_Area_square_ang 450.54

PM7_COSMO_Volue_cubic_ang 565.25

PM7_Electron_Affinity_ev 3.59

PM7_Ionization_Energy_ev 9.822

PM7_Energy_Gap_ev 6.232

PM7_Global_Hardness_ev 3.116

PM7_Global_Softness_ev 0.3209242618741977

PM7_Chemical_Potential_ev -6.706

PM7_Electronigativity_ev 6.706

PM7_Back_Donation_Energy_ev -0.779

PM7_Electrophilicity_ev 7.216051989730424

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

SMILES c1cc(c(cc1c2cc(n(n2)C)C3C[NH+]4CCC3CC4CNC(=O)C(C)(C)C)OC)OC

Canonical_SMILES COc1cc(ccc1OC)c1nn(c(c1)[C@H]1C[N@@H+]2CC[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)/p+1/fC25H37N4O3/h26,29H/q+1

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)/p+1/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:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;-.7521,2.6473,0;

Duplicates ChEBI193583_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193583_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193583_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193583_p7.sdf

Formula	C₂₅H₃₇N₄O₃
MW	441.59
InChIKey	FFSCWMCXOMDFOS-UHOWITSYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.9874
PSA	69.82
MR	130.846
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.59501
PM7_Total_Energy_ev	-5193.58645
PM7_Electronic_Energy_ev	-51300.20855
PM7_Dipole_Debye	22.35538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.822
PM7_LUMO_Energy_ev	-3.59
PM7_COSMO_Area_square_ang	450.54
PM7_COSMO_Volue_cubic_ang	565.25
PM7_Electron_Affinity_ev	3.59
PM7_Ionization_Energy_ev	9.822
PM7_Energy_Gap_ev	6.232
PM7_Global_Hardness_ev	3.116
PM7_Global_Softness_ev	0.3209242618741977
PM7_Chemical_Potential_ev	-6.706
PM7_Electronigativity_ev	6.706
PM7_Back_Donation_Energy_ev	-0.779
PM7_Electrophilicity_ev	7.216051989730424
OPENEYE_Name	~{N}-[[(1~{S},2~{R},4~{S},5~{R})-5-[5-(3,4-dimethoxyphenyl)-2-methyl-pyrazol-3-yl]quinuclidin-1-ium-2-yl]methyl]-2,2-dimethyl-propanamide
SMILES	c1cc(c(cc1c2cc(n(n2)C)C3C[NH+]4CCC3CC4CNC(=O)C(C)(C)C)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)c1nn(c(c1)[C@H]1C[N@@H+]2CC[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)/p+1/fC25H37N4O3/h26,29H/q+1
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)/p+1/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:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;-.7521,2.6473,0;
Duplicates	ChEBI193583_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193583_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193583_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193583_p7.sdf