CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196982_p7 (2539830)

Formula C₂₉H₄₂N₃O₃

MW 480.67

InChIKey XACOFZQZNDCQBY-FGIPZYHCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 4.405

PSA 69.62

MR 150.868

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.55271

PM7_Total_Energy_ev -5567.58457

PM7_Electronic_Energy_ev -53215.20298

PM7_Dipole_Debye 38.28253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.895

PM7_LUMO_Energy_ev -3.527

PM7_COSMO_Area_square_ang 528.27

PM7_COSMO_Volue_cubic_ang 625.73

PM7_Electron_Affinity_ev 3.527

PM7_Ionization_Energy_ev 9.895

PM7_Energy_Gap_ev 6.368

PM7_Global_Hardness_ev 3.184

PM7_Global_Softness_ev 0.314070351758794

PM7_Chemical_Potential_ev -6.711

PM7_Electronigativity_ev 6.711

PM7_Back_Donation_Energy_ev -0.796

PM7_Electrophilicity_ev 7.072475031407035

OPENEYE_Name 4-[3-(2-hydroxyethyl)phenoxy]-~{N}-methyl-~{N}-[3-methyl-4-[[(1~{S},3~{S})-3-methylpiperazin-4-ium-1-yl]methyl]phenyl]cyclohexanecarboxamide

SMILES c1cc(cc(c1)OC2CCC(CC2)C(=O)N(c3ccc(c(c3)C)CN4CC[NH2+]C(C4)C)C)CCO

Canonical_SMILES OCCc1cccc(c1)O[C@@H]1CC[C@H](CC1)C(=O)N(c1ccc(c(c1)C)CN1CC[NH2+][C@H](C1)C)C

InChI 1/C29H41N3O3/c1-21-17-26(10-7-25(21)20-32-15-14-30-22(2)19-32)31(3)29(34)24-8-11-27(12-9-24)35-28-6-4-5-23(18-28)13-16-33/h4-7,10,17-18,22,24,27,30,33H,8-9,11-16,19-20H2,1-3H3/p+1/fC29H42N3O3/h30H/q+1

InChI_3D 1S/C29H41N3O3/c1-21-17-26(10-7-25(21)20-32-15-14-30-22(2)19-32)31(3)29(34)24-8-11-27(12-9-24)35-28-6-4-5-23(18-28)13-16-33/h4-7,10,17-18,22,24,27,30,33H,8-9,11-16,19-20H2,1-3H3/p+1/t22-,24-,27-/m0/s1

AuxInfo 1/1/N:24,25,26,1,2,5,3,14,15,4,16,17,27,18,19,29,6,7,20,28,10,23,8,21,9,11,22,12,13,30,32,31,34,33,35/E:(8,9)(11,12)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2d7;s3;s6d9;s4d6;d5s7;;;;s14;s15;;s18;;s13s14s15;s16s17;s20;s10;s23;;s8;s9;s27;s18s23;s19s20s28;s11s13s26;d13;s29;s12s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s34;s30;/rC:5.6275,-11.5621,0;5.6217,-12.5621,0;-.0001,-2.9951,0;-.0001,-4.0003,0;4.7585,-11.057,0;1.7349,-4.0003,0;3.8866,-12.557,0;4.7556,-13.0621,0;.8674,-2.4976,0;1.7349,-2.9951,0;.8674,-4.508,0;3.8836,-11.5518,0;1.7334,-6.008,0;1.3878,-8.6964,0;2.7179,-7.5824,0;2.0331,-9.467,0;3.3633,-8.3531,0;0,1.0051,0;;1.7348,0,0;1.7334,-7.758,0;3.0242,-9.2993,0;1.7348,1.0051,0;2.6002,-2.4938,0;2.3397,2.6472,0;.0014,-6.008,0;4.7542,-14.0621,0;.8674,-1.4976,0;4.7527,-15.0621,0;.8674,1.5126,0;.8674,-.4976,0;.8674,-5.508,0;2.5994,-5.508,0;4.7512,-16.0621,0;3.0191,-11.0493,0;6.0617,-11.314,0;6.054,-12.8134,0;-.4328,-2.7445,0;-.4338,-4.249,0;4.7614,-10.557,0;2.1686,-4.249,0;3.4536,-12.807,0;.9555,-8.4451,0;1.0656,-9.0788,0;3.1509,-7.3324,0;2.5465,-7.1128,0;1.5994,-9.7158,0;2.2018,-9.9377,0;3.7971,-8.6018,0;3.6843,-7.9698,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;1.2412,-7.6702,0;3.5167,-9.3856,0;2.227,.9173,0;2.8508,-2.9265,0;3.0328,-2.2432,0;2.3496,-2.0612,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;.2514,-6.441,0;-.2486,-5.575,0;-.4316,-6.258,0;4.2542,-14.0614,0;5.2542,-14.0629,0;.3674,-1.4976,0;1.3674,-1.4976,0;4.2527,-15.0614,0;5.2527,-15.0629,0;.5453,1.895,0;4.3178,-16.3115,0;1.1895,1.895,0;

Duplicates CHEMBL5196982_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196982_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196982_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196982_p7.sdf

Formula	C₂₉H₄₂N₃O₃
MW	480.67
InChIKey	XACOFZQZNDCQBY-FGIPZYHCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	4.405
PSA	69.62
MR	150.868
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.55271
PM7_Total_Energy_ev	-5567.58457
PM7_Electronic_Energy_ev	-53215.20298
PM7_Dipole_Debye	38.28253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.895
PM7_LUMO_Energy_ev	-3.527
PM7_COSMO_Area_square_ang	528.27
PM7_COSMO_Volue_cubic_ang	625.73
PM7_Electron_Affinity_ev	3.527
PM7_Ionization_Energy_ev	9.895
PM7_Energy_Gap_ev	6.368
PM7_Global_Hardness_ev	3.184
PM7_Global_Softness_ev	0.314070351758794
PM7_Chemical_Potential_ev	-6.711
PM7_Electronigativity_ev	6.711
PM7_Back_Donation_Energy_ev	-0.796
PM7_Electrophilicity_ev	7.072475031407035
OPENEYE_Name	4-[3-(2-hydroxyethyl)phenoxy]-~{N}-methyl-~{N}-[3-methyl-4-[[(1~{S},3~{S})-3-methylpiperazin-4-ium-1-yl]methyl]phenyl]cyclohexanecarboxamide
SMILES	c1cc(cc(c1)OC2CCC(CC2)C(=O)N(c3ccc(c(c3)C)CN4CC[NH2+]C(C4)C)C)CCO
Canonical_SMILES	OCCc1cccc(c1)O[C@@H]1CC[C@H](CC1)C(=O)N(c1ccc(c(c1)C)CN1CC[NH2+][C@H](C1)C)C
InChI	1/C29H41N3O3/c1-21-17-26(10-7-25(21)20-32-15-14-30-22(2)19-32)31(3)29(34)24-8-11-27(12-9-24)35-28-6-4-5-23(18-28)13-16-33/h4-7,10,17-18,22,24,27,30,33H,8-9,11-16,19-20H2,1-3H3/p+1/fC29H42N3O3/h30H/q+1
InChI_3D	1S/C29H41N3O3/c1-21-17-26(10-7-25(21)20-32-15-14-30-22(2)19-32)31(3)29(34)24-8-11-27(12-9-24)35-28-6-4-5-23(18-28)13-16-33/h4-7,10,17-18,22,24,27,30,33H,8-9,11-16,19-20H2,1-3H3/p+1/t22-,24-,27-/m0/s1
AuxInfo	1/1/N:24,25,26,1,2,5,3,14,15,4,16,17,27,18,19,29,6,7,20,28,10,23,8,21,9,11,22,12,13,30,32,31,34,33,35/E:(8,9)(11,12)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2d7;s3;s6d9;s4d6;d5s7;;;;s14;s15;;s18;;s13s14s15;s16s17;s20;s10;s23;;s8;s9;s27;s18s23;s19s20s28;s11s13s26;d13;s29;s12s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s34;s30;/rC:5.6275,-11.5621,0;5.6217,-12.5621,0;-.0001,-2.9951,0;-.0001,-4.0003,0;4.7585,-11.057,0;1.7349,-4.0003,0;3.8866,-12.557,0;4.7556,-13.0621,0;.8674,-2.4976,0;1.7349,-2.9951,0;.8674,-4.508,0;3.8836,-11.5518,0;1.7334,-6.008,0;1.3878,-8.6964,0;2.7179,-7.5824,0;2.0331,-9.467,0;3.3633,-8.3531,0;0,1.0051,0;;1.7348,0,0;1.7334,-7.758,0;3.0242,-9.2993,0;1.7348,1.0051,0;2.6002,-2.4938,0;2.3397,2.6472,0;.0014,-6.008,0;4.7542,-14.0621,0;.8674,-1.4976,0;4.7527,-15.0621,0;.8674,1.5126,0;.8674,-.4976,0;.8674,-5.508,0;2.5994,-5.508,0;4.7512,-16.0621,0;3.0191,-11.0493,0;6.0617,-11.314,0;6.054,-12.8134,0;-.4328,-2.7445,0;-.4338,-4.249,0;4.7614,-10.557,0;2.1686,-4.249,0;3.4536,-12.807,0;.9555,-8.4451,0;1.0656,-9.0788,0;3.1509,-7.3324,0;2.5465,-7.1128,0;1.5994,-9.7158,0;2.2018,-9.9377,0;3.7971,-8.6018,0;3.6843,-7.9698,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;1.2412,-7.6702,0;3.5167,-9.3856,0;2.227,.9173,0;2.8508,-2.9265,0;3.0328,-2.2432,0;2.3496,-2.0612,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;.2514,-6.441,0;-.2486,-5.575,0;-.4316,-6.258,0;4.2542,-14.0614,0;5.2542,-14.0629,0;.3674,-1.4976,0;1.3674,-1.4976,0;4.2527,-15.0614,0;5.2527,-15.0629,0;.5453,1.895,0;4.3178,-16.3115,0;1.1895,1.895,0;
Duplicates	CHEMBL5196982_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196982_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196982_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196982_p7.sdf