CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111760_s0_p7 (12840)

Formula C₂₅H₃₄N₃O₂

MW 408.56

InChIKey GQMJKOKDIZUSHW-KDWALYPCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 4.0516

PSA 46.01

MR 129.339

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.94251

PM7_Total_Energy_ev -4672.82646

PM7_Electronic_Energy_ev -45898.31965

PM7_Dipole_Debye 8.84744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.848

PM7_LUMO_Energy_ev -2.91

PM7_COSMO_Area_square_ang 409.41

PM7_COSMO_Volue_cubic_ang 524.37

PM7_Electron_Affinity_ev 2.91

PM7_Ionization_Energy_ev 10.848

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -6.879

PM7_Electronigativity_ev 6.879

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 5.961280045351474

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

SMILES c1ccc(cc1)N2CC[NH+](CC2)CCCNC(=O)C3c4cccc(c4CCC3)OC

Canonical_SMILES COc1cccc2c1CCC[C@H]2C(=O)NCCC[NH+]1CCN(CC1)c1ccccc1

InChI 1/C25H33N3O2/c1-30-24-13-6-10-21-22(24)11-5-12-23(21)25(29)26-14-7-15-27-16-18-28(19-17-27)20-8-3-2-4-9-20/h2-4,6,8-10,13,23H,5,7,11-12,14-19H2,1H3,(H,26,29)/p+1/fC25H34N3O2/h26-27H/q+1

InChI_3D 1S/C25H33N3O2/c1-30-24-13-6-10-21-22(24)11-5-12-23(21)25(29)26-14-7-15-27-16-18-28(19-17-27)20-8-3-2-4-9-20/h2-4,6,8-10,13,23H,5,7,11-12,14-19H2,1H3,(H,26,29)/p+1/t23-/m1/s1

AuxInfo 1/1/N:22,1,2,3,15,4,23,6,7,5,14,16,8,25,24,19,20,17,18,11,9,10,21,12,13,28,27,26,29,30/E:(3,4)(8,9)(16,17)(18,19)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;;s10;s14;s15;;;s17;s18;s9s13s16;;;s23;s23;s11s17s18;s19s20s24;s13s25;d13;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;s27;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-4.3531,8.9579,0;-4.0034,8.0152,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-5.3436,9.1322,0;-4.6539,7.2484,0;-5.6446,7.4214,0;.8674,-1.4976,0;-5.9843,8.3637,0;-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;-.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;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-4.033,9.342,0;-3.5109,7.9286,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-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;-1.2867,3.2937,0;-.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 CHEMBL111760_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111760_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111760_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111760_s0_p7.sdf

Formula	C₂₅H₃₄N₃O₂
MW	408.56
InChIKey	GQMJKOKDIZUSHW-KDWALYPCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	4.0516
PSA	46.01
MR	129.339
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.94251
PM7_Total_Energy_ev	-4672.82646
PM7_Electronic_Energy_ev	-45898.31965
PM7_Dipole_Debye	8.84744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.848
PM7_LUMO_Energy_ev	-2.91
PM7_COSMO_Area_square_ang	409.41
PM7_COSMO_Volue_cubic_ang	524.37
PM7_Electron_Affinity_ev	2.91
PM7_Ionization_Energy_ev	10.848
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-6.879
PM7_Electronigativity_ev	6.879
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	5.961280045351474
OPENEYE_Name	(1~{R})-5-methoxy-~{N}-[3-(4-phenylpiperazin-1-ium-1-yl)propyl]tetralin-1-carboxamide
SMILES	c1ccc(cc1)N2CC[NH+](CC2)CCCNC(=O)C3c4cccc(c4CCC3)OC
Canonical_SMILES	COc1cccc2c1CCC[C@H]2C(=O)NCCC[NH+]1CCN(CC1)c1ccccc1
InChI	1/C25H33N3O2/c1-30-24-13-6-10-21-22(24)11-5-12-23(21)25(29)26-14-7-15-27-16-18-28(19-17-27)20-8-3-2-4-9-20/h2-4,6,8-10,13,23H,5,7,11-12,14-19H2,1H3,(H,26,29)/p+1/fC25H34N3O2/h26-27H/q+1
InChI_3D	1S/C25H33N3O2/c1-30-24-13-6-10-21-22(24)11-5-12-23(21)25(29)26-14-7-15-27-16-18-28(19-17-27)20-8-3-2-4-9-20/h2-4,6,8-10,13,23H,5,7,11-12,14-19H2,1H3,(H,26,29)/p+1/t23-/m1/s1
AuxInfo	1/1/N:22,1,2,3,15,4,23,6,7,5,14,16,8,25,24,19,20,17,18,11,9,10,21,12,13,28,27,26,29,30/E:(3,4)(8,9)(16,17)(18,19)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;;s10;s14;s15;;;s17;s18;s9s13s16;;;s23;s23;s11s17s18;s19s20s24;s13s25;d13;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;s27;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-4.3531,8.9579,0;-4.0034,8.0152,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-5.3436,9.1322,0;-4.6539,7.2484,0;-5.6446,7.4214,0;.8674,-1.4976,0;-5.9843,8.3637,0;-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;-.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;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-4.033,9.342,0;-3.5109,7.9286,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-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;-1.2867,3.2937,0;-.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	CHEMBL111760_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111760_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111760_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111760_s0_p7.sdf