CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110968_s0_p7 (11881)

Formula C₂₆H₃₆N₃O₃

MW 438.59

InChIKey LTLCYGQKNCSZNO-XMJOMAHKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.0602

PSA 55.24

MR 135.831

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.05541

PM7_Total_Energy_ev -5117.67592

PM7_Electronic_Energy_ev -51479.94213

PM7_Dipole_Debye 8.17715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.493

PM7_LUMO_Energy_ev -2.711

PM7_COSMO_Area_square_ang 433.55

PM7_COSMO_Volue_cubic_ang 556.89

PM7_Electron_Affinity_ev 2.711

PM7_Ionization_Energy_ev 10.493

PM7_Energy_Gap_ev 7.782

PM7_Global_Hardness_ev 3.891

PM7_Global_Softness_ev 0.2570033410434336

PM7_Chemical_Potential_ev -6.602

PM7_Electronigativity_ev 6.602

PM7_Back_Donation_Energy_ev -0.97275

PM7_Electrophilicity_ev 5.600925726034438

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

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CCCNC(=O)C3c4cccc(c4CCC3)OC)OC

Canonical_SMILES COc1ccccc1N1CC[NH+](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)/p+1/fC26H36N3O3/h27-28H/q+1

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)/p+1/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:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-4.3531,8.9579,0;-4.0034,8.0152,0;1.7394,-1.9976,0;.0043,-3.0027,0;-5.3436,9.1322,0;-4.6539,7.2484,0;-5.6446,7.4214,0;.8674,-1.4976,0;-5.9843,8.3637,0;-.0046,-1.9976,0;-3.1773,4.9699,0;-6.2861,6.6542,0;-5.9435,5.7096,0;-4.9528,5.5366,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.3048,6.3083,0;-7.3112,9.4769,0;-1.7366,-2.0027,0;-.9043,3.6158,0;-.2601,2.851,0;-1.5486,4.3806,0;.8674,-.4976,0;.8674,1.5126,0;-2.1928,5.1454,0;-3.5175,4.0295,0;-6.9691,8.5372,0;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;-4.033,9.342,0;-3.5109,7.9286,0;2.172,-1.747,0;-.4272,-3.2553,0;-5.5155,9.6017,0;-6.7192,6.4043,0;-6.6078,7.037,0;-5.9431,5.2096,0;-6.4359,5.6228,0;-4.5197,5.2867,0;-5.1233,5.0666,0;-.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;-3.8728,6.5601,0;-7.781,9.3059,0;-6.8413,9.6479,0;-7.4822,9.9467,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;-1.931,4.0585,0;-1.1662,4.7027,0;-2.0227,5.6156,0;1.1895,1.895,0;

Duplicates CHEMBL110968_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110968_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110968_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110968_s0_p7.sdf

Formula	C₂₆H₃₆N₃O₃
MW	438.59
InChIKey	LTLCYGQKNCSZNO-XMJOMAHKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.0602
PSA	55.24
MR	135.831
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.05541
PM7_Total_Energy_ev	-5117.67592
PM7_Electronic_Energy_ev	-51479.94213
PM7_Dipole_Debye	8.17715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.493
PM7_LUMO_Energy_ev	-2.711
PM7_COSMO_Area_square_ang	433.55
PM7_COSMO_Volue_cubic_ang	556.89
PM7_Electron_Affinity_ev	2.711
PM7_Ionization_Energy_ev	10.493
PM7_Energy_Gap_ev	7.782
PM7_Global_Hardness_ev	3.891
PM7_Global_Softness_ev	0.2570033410434336
PM7_Chemical_Potential_ev	-6.602
PM7_Electronigativity_ev	6.602
PM7_Back_Donation_Energy_ev	-0.97275
PM7_Electrophilicity_ev	5.600925726034438
OPENEYE_Name	(1~{R})-5-methoxy-~{N}-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]tetralin-1-carboxamide
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCCNC(=O)C3c4cccc(c4CCC3)OC)OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](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)/p+1/fC26H36N3O3/h27-28H/q+1
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)/p+1/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:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-4.3531,8.9579,0;-4.0034,8.0152,0;1.7394,-1.9976,0;.0043,-3.0027,0;-5.3436,9.1322,0;-4.6539,7.2484,0;-5.6446,7.4214,0;.8674,-1.4976,0;-5.9843,8.3637,0;-.0046,-1.9976,0;-3.1773,4.9699,0;-6.2861,6.6542,0;-5.9435,5.7096,0;-4.9528,5.5366,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.3048,6.3083,0;-7.3112,9.4769,0;-1.7366,-2.0027,0;-.9043,3.6158,0;-.2601,2.851,0;-1.5486,4.3806,0;.8674,-.4976,0;.8674,1.5126,0;-2.1928,5.1454,0;-3.5175,4.0295,0;-6.9691,8.5372,0;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;-4.033,9.342,0;-3.5109,7.9286,0;2.172,-1.747,0;-.4272,-3.2553,0;-5.5155,9.6017,0;-6.7192,6.4043,0;-6.6078,7.037,0;-5.9431,5.2096,0;-6.4359,5.6228,0;-4.5197,5.2867,0;-5.1233,5.0666,0;-.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;-3.8728,6.5601,0;-7.781,9.3059,0;-6.8413,9.6479,0;-7.4822,9.9467,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;-1.931,4.0585,0;-1.1662,4.7027,0;-2.0227,5.6156,0;1.1895,1.895,0;
Duplicates	CHEMBL110968_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110968_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110968_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110968_s0_p7.sdf