CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189552_p7 (2531640)

Formula C₂₅H₄₃N₃O₃

MW 433.63

InChIKey FQHINUUSCSNGMF-KGWZXQCQNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 74

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 2.4579

PSA 79.61

MR 131.426

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.63021

PM7_Total_Energy_ev -5082.18114

PM7_Electronic_Energy_ev -53861.57523

PM7_Dipole_Debye 9.50245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.187

PM7_LUMO_Energy_ev -6.267

PM7_COSMO_Area_square_ang 433.62

PM7_COSMO_Volue_cubic_ang 580.58

PM7_Electron_Affinity_ev 6.267

PM7_Ionization_Energy_ev 14.187

PM7_Energy_Gap_ev 7.92

PM7_Global_Hardness_ev 3.96

PM7_Global_Softness_ev 0.25252525252525254

PM7_Chemical_Potential_ev -10.227

PM7_Electronigativity_ev 10.227

PM7_Back_Donation_Energy_ev -0.99

PM7_Electrophilicity_ev 13.206001136363636

OPENEYE_Name [(2~{R})-3-[(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-3-(~{tert}-butylcarbamoyl)-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroisoquinolin-2-ium-2-yl]-2-hydroxy-propyl]-[(2-methoxyphenyl)methyl]ammonium

SMILES c1ccc(c(c1)C[NH2+]CC(C[NH+]2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)OC

Canonical_SMILES COc1ccccc1C[NH2+]C[C@H](C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O

InChI 1/C25H41N3O3/c1-25(2,3)27-24(30)22-13-18-9-5-6-11-20(18)16-28(22)17-21(29)15-26-14-19-10-7-8-12-23(19)31-4/h7-8,10,12,18,20-22,26,29H,5-6,9,11,13-17H2,1-4H3,(H,27,30)/p+2/fC25H43N3O3/h26-28H/q+2

InChI_3D 1S/C25H41N3O3/c1-25(2,3)27-24(30)22-13-18-9-5-6-11-20(18)16-28(22)17-21(29)15-26-14-19-10-7-8-12-23(19)31-4/h7-8,10,12,18,20-22,26,29H,5-6,9,11,13-17H2,1-4H3,(H,27,30)/p+2/t18-,20+,21+,22-/m0/s1

AuxInfo 1/1/N:17,18,19,20,8,9,1,2,10,3,11,4,12,21,23,13,22,15,5,16,24,14,6,7,25,28,27,26,30,29,31/E:(1,2,3)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;;s7s12;s10s12;s11s13s15;;;;;s5;;;s22s23;s17s18s19;s13s14s22;s7s25;s21s23;d7;s24;s6s20;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s28;s30;s26;s28;/rC:-1.7237,4.9334,0;-1.8976,5.9183,0;-.786,4.5861,0;-1.1258,6.5623,0;-.0142,5.2301,0;-.1802,6.2215,0;3.8168,-.949,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.842,-3.5947,0;4.4475,-2.3166,0;2.564,-2.9892,0;.4167,7.8474,0;1.6269,4.6222,0;4.0927,2.6424,0;3.5023,3.9275,0;4.44,3.5802,0;3.5057,-2.6529,0;3.4848,1.0014,0;3.1694,-1.7112,0;2.5646,4.2749,0;4.8006,-1.1287,0;5.3778,3.2328,0;.5876,6.8622,0;-2.1076,4.6131,0;-2.3672,6.0899,0;-.7012,4.0934,0;-1.2127,7.0547,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;1.3047,.2511,0;2.174,.7581,0;3.3712,-3.7628,0;4.3129,-3.4265,0;4.0102,-4.0656,0;4.6156,-2.7875,0;4.2793,-1.8457,0;4.9183,-2.1485,0;2.3958,-2.5184,0;2.7321,-3.4601,0;2.0931,-3.1574,0;-.0759,7.762,0;.9093,7.9329,0;.3312,8.3401,0;1.8005,5.0911,0;1.4532,4.1534,0;4.5616,2.4687,0;3.6238,2.8161,0;3.3286,3.4587,0;3.676,4.3964,0;4.6137,4.049,0;2.6775,-1.6214,0;2.7383,4.7438,0;5.7626,3.552,0;3.9768,.9121,0;2.3909,3.806,0;

Duplicates CHEMBL5189552_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189552_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189552_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189552_p7.sdf

Formula	C₂₅H₄₃N₃O₃
MW	433.63
InChIKey	FQHINUUSCSNGMF-KGWZXQCQNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	74
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	2.4579
PSA	79.61
MR	131.426
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.63021
PM7_Total_Energy_ev	-5082.18114
PM7_Electronic_Energy_ev	-53861.57523
PM7_Dipole_Debye	9.50245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.187
PM7_LUMO_Energy_ev	-6.267
PM7_COSMO_Area_square_ang	433.62
PM7_COSMO_Volue_cubic_ang	580.58
PM7_Electron_Affinity_ev	6.267
PM7_Ionization_Energy_ev	14.187
PM7_Energy_Gap_ev	7.92
PM7_Global_Hardness_ev	3.96
PM7_Global_Softness_ev	0.25252525252525254
PM7_Chemical_Potential_ev	-10.227
PM7_Electronigativity_ev	10.227
PM7_Back_Donation_Energy_ev	-0.99
PM7_Electrophilicity_ev	13.206001136363636
OPENEYE_Name	[(2~{R})-3-[(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-3-(~{tert}-butylcarbamoyl)-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroisoquinolin-2-ium-2-yl]-2-hydroxy-propyl]-[(2-methoxyphenyl)methyl]ammonium
SMILES	c1ccc(c(c1)C[NH2+]CC(C[NH+]2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)OC
Canonical_SMILES	COc1ccccc1C[NH2+]C[C@H](C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O
InChI	1/C25H41N3O3/c1-25(2,3)27-24(30)22-13-18-9-5-6-11-20(18)16-28(22)17-21(29)15-26-14-19-10-7-8-12-23(19)31-4/h7-8,10,12,18,20-22,26,29H,5-6,9,11,13-17H2,1-4H3,(H,27,30)/p+2/fC25H43N3O3/h26-28H/q+2
InChI_3D	1S/C25H41N3O3/c1-25(2,3)27-24(30)22-13-18-9-5-6-11-20(18)16-28(22)17-21(29)15-26-14-19-10-7-8-12-23(19)31-4/h7-8,10,12,18,20-22,26,29H,5-6,9,11,13-17H2,1-4H3,(H,27,30)/p+2/t18-,20+,21+,22-/m0/s1
AuxInfo	1/1/N:17,18,19,20,8,9,1,2,10,3,11,4,12,21,23,13,22,15,5,16,24,14,6,7,25,28,27,26,30,29,31/E:(1,2,3)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;;s7s12;s10s12;s11s13s15;;;;;s5;;;s22s23;s17s18s19;s13s14s22;s7s25;s21s23;d7;s24;s6s20;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s28;s30;s26;s28;/rC:-1.7237,4.9334,0;-1.8976,5.9183,0;-.786,4.5861,0;-1.1258,6.5623,0;-.0142,5.2301,0;-.1802,6.2215,0;3.8168,-.949,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.842,-3.5947,0;4.4475,-2.3166,0;2.564,-2.9892,0;.4167,7.8474,0;1.6269,4.6222,0;4.0927,2.6424,0;3.5023,3.9275,0;4.44,3.5802,0;3.5057,-2.6529,0;3.4848,1.0014,0;3.1694,-1.7112,0;2.5646,4.2749,0;4.8006,-1.1287,0;5.3778,3.2328,0;.5876,6.8622,0;-2.1076,4.6131,0;-2.3672,6.0899,0;-.7012,4.0934,0;-1.2127,7.0547,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;1.3047,.2511,0;2.174,.7581,0;3.3712,-3.7628,0;4.3129,-3.4265,0;4.0102,-4.0656,0;4.6156,-2.7875,0;4.2793,-1.8457,0;4.9183,-2.1485,0;2.3958,-2.5184,0;2.7321,-3.4601,0;2.0931,-3.1574,0;-.0759,7.762,0;.9093,7.9329,0;.3312,8.3401,0;1.8005,5.0911,0;1.4532,4.1534,0;4.5616,2.4687,0;3.6238,2.8161,0;3.3286,3.4587,0;3.676,4.3964,0;4.6137,4.049,0;2.6775,-1.6214,0;2.7383,4.7438,0;5.7626,3.552,0;3.9768,.9121,0;2.3909,3.806,0;
Duplicates	CHEMBL5189552_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189552_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189552_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189552_p7.sdf