CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110968_s0_p0 (11880)

Formula C₂₆H₃₅N₃O₃

MW 437.58

InChIKey LTLCYGQKNCSZNO-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.846

PSA 54.04

MR 134.869

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.56553

PM7_Total_Energy_ev -5109.56142

PM7_Electronic_Energy_ev -47940.97242

PM7_Dipole_Debye 5.15246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.867

PM7_LUMO_Energy_ev 0.335

PM7_COSMO_Area_square_ang 458.68

PM7_COSMO_Volue_cubic_ang 556.48

PM7_Electron_Affinity_ev -0.335

PM7_Ionization_Energy_ev 7.867

PM7_Energy_Gap_ev 8.202

PM7_Global_Hardness_ev 4.101

PM7_Global_Softness_ev 0.24384296513045597

PM7_Chemical_Potential_ev -3.766

PM7_Electronigativity_ev 3.766

PM7_Back_Donation_Energy_ev -1.02525

PM7_Electrophilicity_ev 1.7291826383808828

OPENEYE_Name (1~{R})-5-methoxy-~{N}-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]tetralin-1-carboxamide

SMILES c1ccc(c(c1)N2CCN(CC2)CCCNC(=O)C3c4cccc(c4CCC3)OC)OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)CCCNC(=O)[C@@H]1CCCc2c1cccc2OC

InChI 1/C26H35N3O3/c1-31-24-13-6-8-20-21(24)9-5-10-22(20)26(30)27-14-7-15-28-16-18-29(19-17-28)23-11-3-4-12-25(23)32-2/h3-4,6,8,11-13,22H,5,7,9-10,14-19H2,1-2H3,(H,27,30)/f/h27H

InChI_3D 1S/C26H35N3O3/c1-31-24-13-6-8-20-21(24)9-5-10-22(20)26(30)27-14-7-15-28-16-18-29(19-17-28)23-11-3-4-12-25(23)32-2/h3-4,6,8,11-13,22H,5,7,9-10,14-19H2,1-2H3,(H,27,30)/t22-/m1/s1

AuxInfo 1/1/N:22,23,1,2,15,3,24,4,14,16,5,6,7,26,25,19,20,17,18,8,9,21,10,11,12,13,29,28,27,30,31,32/E:(16,17)(18,19)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d8;d5;d7s9;d6s10;;s9;s14;s15;;;s17;s18;s8s13s16;;;;s24;s24;s10s17s18;s19s20s25;s13s26;d13;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-2.312,6.4699,0;-1.3214,6.6426,0;1.7394,-1.9976,0;.0043,-3.0027,0;-2.9614,7.2378,0;-.9866,7.5907,0;-1.635,8.3595,0;.8674,-1.4976,0;-2.6201,8.1784,0;-.0046,-1.9976,0;.0014,6.0126,0;-1.2953,9.3001,0;-.3067,9.4799,0;.3417,8.7111,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,7.7626,0;-4.2502,8.764,0;-1.7366,-2.0027,0;.8674,3.5126,0;.8674,2.5126,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,5.5126,0;-.8647,5.5126,0;-3.2661,8.9417,0;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;-2.4826,5.9999,0;-.9986,6.2608,0;2.172,-1.747,0;-.4272,-3.2553,0;-3.4536,7.1498,0;-1.2975,9.8001,0;-1.788,9.3852,0;.1254,9.7314,0;-.4798,9.9489,0;.7757,8.4628,0;.6619,9.0951,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.494,7.6769,0;-4.1613,8.272,0;-4.339,9.2561,0;-4.7422,8.6752,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3004,5.7626,0;

Duplicates CHEMBL110968_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110968_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110968_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110968_s0_p0.sdf

Formula	C₂₆H₃₅N₃O₃
MW	437.58
InChIKey	LTLCYGQKNCSZNO-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.846
PSA	54.04
MR	134.869
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.56553
PM7_Total_Energy_ev	-5109.56142
PM7_Electronic_Energy_ev	-47940.97242
PM7_Dipole_Debye	5.15246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.867
PM7_LUMO_Energy_ev	0.335
PM7_COSMO_Area_square_ang	458.68
PM7_COSMO_Volue_cubic_ang	556.48
PM7_Electron_Affinity_ev	-0.335
PM7_Ionization_Energy_ev	7.867
PM7_Energy_Gap_ev	8.202
PM7_Global_Hardness_ev	4.101
PM7_Global_Softness_ev	0.24384296513045597
PM7_Chemical_Potential_ev	-3.766
PM7_Electronigativity_ev	3.766
PM7_Back_Donation_Energy_ev	-1.02525
PM7_Electrophilicity_ev	1.7291826383808828
OPENEYE_Name	(1~{R})-5-methoxy-~{N}-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]tetralin-1-carboxamide
SMILES	c1ccc(c(c1)N2CCN(CC2)CCCNC(=O)C3c4cccc(c4CCC3)OC)OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CCCNC(=O)[C@@H]1CCCc2c1cccc2OC
InChI	1/C26H35N3O3/c1-31-24-13-6-8-20-21(24)9-5-10-22(20)26(30)27-14-7-15-28-16-18-29(19-17-28)23-11-3-4-12-25(23)32-2/h3-4,6,8,11-13,22H,5,7,9-10,14-19H2,1-2H3,(H,27,30)/f/h27H
InChI_3D	1S/C26H35N3O3/c1-31-24-13-6-8-20-21(24)9-5-10-22(20)26(30)27-14-7-15-28-16-18-29(19-17-28)23-11-3-4-12-25(23)32-2/h3-4,6,8,11-13,22H,5,7,9-10,14-19H2,1-2H3,(H,27,30)/t22-/m1/s1
AuxInfo	1/1/N:22,23,1,2,15,3,24,4,14,16,5,6,7,26,25,19,20,17,18,8,9,21,10,11,12,13,29,28,27,30,31,32/E:(16,17)(18,19)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d8;d5;d7s9;d6s10;;s9;s14;s15;;;s17;s18;s8s13s16;;;;s24;s24;s10s17s18;s19s20s25;s13s26;d13;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-2.312,6.4699,0;-1.3214,6.6426,0;1.7394,-1.9976,0;.0043,-3.0027,0;-2.9614,7.2378,0;-.9866,7.5907,0;-1.635,8.3595,0;.8674,-1.4976,0;-2.6201,8.1784,0;-.0046,-1.9976,0;.0014,6.0126,0;-1.2953,9.3001,0;-.3067,9.4799,0;.3417,8.7111,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,7.7626,0;-4.2502,8.764,0;-1.7366,-2.0027,0;.8674,3.5126,0;.8674,2.5126,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,5.5126,0;-.8647,5.5126,0;-3.2661,8.9417,0;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;-2.4826,5.9999,0;-.9986,6.2608,0;2.172,-1.747,0;-.4272,-3.2553,0;-3.4536,7.1498,0;-1.2975,9.8001,0;-1.788,9.3852,0;.1254,9.7314,0;-.4798,9.9489,0;.7757,8.4628,0;.6619,9.0951,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.494,7.6769,0;-4.1613,8.272,0;-4.339,9.2561,0;-4.7422,8.6752,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3004,5.7626,0;
Duplicates	CHEMBL110968_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110968_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110968_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110968_s0_p0.sdf