CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107486_s0_p7 (7994)

Formula C₂₅H₃₇N₃O₂

MW 411.59

InChIKey JQDKIHJGQVYOCG-JTHSNHPMNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 67

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 3.074

PSA 42.75

MR 132.082

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 309.19106

PM7_Total_Energy_ev -4703.42481

PM7_Electronic_Energy_ev -43411.42005

PM7_Dipole_Debye 11.20645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.804

PM7_LUMO_Energy_ev -6.28

PM7_COSMO_Area_square_ang 458.22

PM7_COSMO_Volue_cubic_ang 537.63

PM7_Electron_Affinity_ev 6.28

PM7_Ionization_Energy_ev 12.804

PM7_Energy_Gap_ev 6.524

PM7_Global_Hardness_ev 3.262

PM7_Global_Softness_ev 0.30656039239730226

PM7_Chemical_Potential_ev -9.542

PM7_Electronigativity_ev 9.542

PM7_Back_Donation_Energy_ev -0.8155

PM7_Electrophilicity_ev 13.956125689760883

OPENEYE_Name 3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl-[(1~{S})-5-methoxytetralin-1-yl]ammonium

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CCC[NH2+]C3c4cccc(c4CCC3)OC)OC

Canonical_SMILES COc1ccccc1N1CC[NH+](CC1)CCC[NH2+][C@H]1CCCc2c1cccc2OC

InChI 1/C25H35N3O2/c1-29-24-13-6-8-20-21(24)9-5-10-22(20)26-14-7-15-27-16-18-28(19-17-27)23-11-3-4-12-25(23)30-2/h3-4,6,8,11-13,22,26H,5,7,9-10,14-19H2,1-2H3/p+2/fC25H37N3O2/h26-27H/q+2

InChI_3D 1S/C25H35N3O2/c1-29-24-13-6-8-20-21(24)9-5-10-22(20)26-14-7-15-27-16-18-28(19-17-27)23-11-3-4-12-25(23)30-2/h3-4,6,8,11-13,22,26H,5,7,9-10,14-19H2,1-2H3/p+2/t22-/m0/s1

AuxInfo 1/1/N:21,22,1,2,14,3,23,4,13,15,5,6,7,25,24,18,19,16,17,8,9,20,10,11,12,28,27,26,29,30/E:(16,17)(18,19)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d8;d5;d7s9;d6s10;s9;s13;s14;;;s16;s17;s8s15;;;;s23;s23;s10s16s17;s18s19s24;s20s25;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;s27;s28;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-4.2568,4.0047,0;-3.6104,4.775,0;1.7394,-1.9976,0;.0043,-3.0027,0;-5.2482,4.1737,0;-3.9652,5.7159,0;-4.9564,5.8861,0;.8674,-1.4976,0;-5.5931,5.1129,0;-.0046,-1.9976,0;-5.3026,6.8243,0;-4.6623,7.5987,0;-3.6711,7.4285,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.3203,6.4838,0;-7.6661,6.3439,0;-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;-7.3183,5.4063,0;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;-4.0844,3.5354,0;-3.1175,4.691,0;2.172,-1.747,0;-.4272,-3.2553,0;-5.5679,3.7893,0;-5.6264,7.2053,0;-5.7342,6.5719,0;-4.4938,8.0695,0;-5.0969,7.846,0;-3.1792,7.5182,0;-3.6737,7.9285,0;-.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;-2.8883,6.7357,0;-7.1972,6.5178,0;-8.1349,6.17,0;-7.8399,6.8127,0;-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;-2.5752,4.8233,0;1.1895,1.895,0;-1.8104,5.4676,0;

Duplicates CHEMBL107486_s0_p7;CHEMBL147692_p7;CHEMBL148397_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107486_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107486_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107486_s0_p7.sdf

Formula	C₂₅H₃₇N₃O₂
MW	411.59
InChIKey	JQDKIHJGQVYOCG-JTHSNHPMNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	67
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	3.074
PSA	42.75
MR	132.082
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	309.19106
PM7_Total_Energy_ev	-4703.42481
PM7_Electronic_Energy_ev	-43411.42005
PM7_Dipole_Debye	11.20645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.804
PM7_LUMO_Energy_ev	-6.28
PM7_COSMO_Area_square_ang	458.22
PM7_COSMO_Volue_cubic_ang	537.63
PM7_Electron_Affinity_ev	6.28
PM7_Ionization_Energy_ev	12.804
PM7_Energy_Gap_ev	6.524
PM7_Global_Hardness_ev	3.262
PM7_Global_Softness_ev	0.30656039239730226
PM7_Chemical_Potential_ev	-9.542
PM7_Electronigativity_ev	9.542
PM7_Back_Donation_Energy_ev	-0.8155
PM7_Electrophilicity_ev	13.956125689760883
OPENEYE_Name	3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl-[(1~{S})-5-methoxytetralin-1-yl]ammonium
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCC[NH2+]C3c4cccc(c4CCC3)OC)OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](CC1)CCC[NH2+][C@H]1CCCc2c1cccc2OC
InChI	1/C25H35N3O2/c1-29-24-13-6-8-20-21(24)9-5-10-22(20)26-14-7-15-27-16-18-28(19-17-27)23-11-3-4-12-25(23)30-2/h3-4,6,8,11-13,22,26H,5,7,9-10,14-19H2,1-2H3/p+2/fC25H37N3O2/h26-27H/q+2
InChI_3D	1S/C25H35N3O2/c1-29-24-13-6-8-20-21(24)9-5-10-22(20)26-14-7-15-27-16-18-28(19-17-27)23-11-3-4-12-25(23)30-2/h3-4,6,8,11-13,22,26H,5,7,9-10,14-19H2,1-2H3/p+2/t22-/m0/s1
AuxInfo	1/1/N:21,22,1,2,14,3,23,4,13,15,5,6,7,25,24,18,19,16,17,8,9,20,10,11,12,28,27,26,29,30/E:(16,17)(18,19)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d8;d5;d7s9;d6s10;s9;s13;s14;;;s16;s17;s8s15;;;;s23;s23;s10s16s17;s18s19s24;s20s25;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;s27;s28;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-4.2568,4.0047,0;-3.6104,4.775,0;1.7394,-1.9976,0;.0043,-3.0027,0;-5.2482,4.1737,0;-3.9652,5.7159,0;-4.9564,5.8861,0;.8674,-1.4976,0;-5.5931,5.1129,0;-.0046,-1.9976,0;-5.3026,6.8243,0;-4.6623,7.5987,0;-3.6711,7.4285,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.3203,6.4838,0;-7.6661,6.3439,0;-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;-7.3183,5.4063,0;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;-4.0844,3.5354,0;-3.1175,4.691,0;2.172,-1.747,0;-.4272,-3.2553,0;-5.5679,3.7893,0;-5.6264,7.2053,0;-5.7342,6.5719,0;-4.4938,8.0695,0;-5.0969,7.846,0;-3.1792,7.5182,0;-3.6737,7.9285,0;-.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;-2.8883,6.7357,0;-7.1972,6.5178,0;-8.1349,6.17,0;-7.8399,6.8127,0;-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;-2.5752,4.8233,0;1.1895,1.895,0;-1.8104,5.4676,0;
Duplicates	CHEMBL107486_s0_p7;CHEMBL147692_p7;CHEMBL148397_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107486_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107486_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107486_s0_p7.sdf