CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112065_p7 (13195)

Formula C₂₈H₃₄N₃O₂

MW 444.6

InChIKey OJZXUFDBDMQATJ-GVWRGYAANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

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 1

XLogP3 0

XLogP 5.01

logP 5.3024

PSA 46.01

MR 142.531

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.02721

PM7_Total_Energy_ev -5040.51214

PM7_Electronic_Energy_ev -48935.91711

PM7_Dipole_Debye 12.32561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.838

PM7_LUMO_Energy_ev -3.097

PM7_COSMO_Area_square_ang 461.22

PM7_COSMO_Volue_cubic_ang 574.92

PM7_Electron_Affinity_ev 3.097

PM7_Ionization_Energy_ev 10.838

PM7_Energy_Gap_ev 7.741

PM7_Global_Hardness_ev 3.8705

PM7_Global_Softness_ev 0.258364552383413

PM7_Chemical_Potential_ev -6.9675

PM7_Electronigativity_ev 6.9675

PM7_Back_Donation_Energy_ev -0.967625

PM7_Electrophilicity_ev 6.271290046505619

OPENEYE_Name ~{N}-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]-4-phenyl-benzamide

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)NCCCC[NH+]3CCN(CC3)c4ccccc4OC

Canonical_SMILES COc1ccccc1N1CC[NH+](CC1)CCCCNC(=O)c1ccc(cc1)c1ccccc1

InChI 1/C28H33N3O2/c1-33-27-12-6-5-11-26(27)31-21-19-30(20-22-31)18-8-7-17-29-28(32)25-15-13-24(14-16-25)23-9-3-2-4-10-23/h2-6,9-16H,7-8,17-22H2,1H3,(H,29,32)/p+1/fC28H34N3O2/h29-30H/q+1

InChI_3D 1S/C28H33N3O2/c1-33-27-12-6-5-11-26(27)31-21-19-30(20-22-31)18-8-7-17-29-28(32)25-15-13-24(14-16-25)23-9-3-2-4-10-23/h2-6,9-16H,7-8,17-22H2,1H3,(H,29,32)/p+1

AuxInfo 1/1/N:24,1,2,3,4,5,26,25,6,7,12,13,8,9,10,11,28,27,22,23,20,21,14,15,16,17,18,19,31,30,29,32,33/E:(3,4)(9,10)(13,14)(15,16)(19,20)(21,22)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;s4;s5;d6s7;s8d9s14;s10d11;d12;d13s17;s16;;;s20;s21;;;s25;s25;s26;s17s20s21;s22s23s27;s19s28;d19;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;s30;/rC:-7.7006,10.3394,0;-6.7166,10.5178,0;-8.0435,9.4,0;1.7395,-2.9977,0;.8763,-3.5027,0;-6.069,9.749,0;-7.3959,8.6313,0;-4.7771,8.2155,0;-6.104,7.0977,0;-4.1295,7.4467,0;-5.4564,6.3289,0;1.7394,-1.9976,0;.0043,-3.0027,0;-6.4053,8.8019,0;-5.7611,8.0371,0;-4.4658,6.4995,0;.8674,-1.4976,0;-.0046,-1.9976,0;-3.8216,5.7347,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;-.9043,3.6158,0;-1.5486,4.3806,0;-.2601,2.851,0;-2.1928,5.1454,0;.8674,-.4976,0;.8674,1.5126,0;-2.8371,5.9102,0;-4.1618,4.7943,0;-.8721,-1.5002,0;-8.0227,10.7218,0;-6.5471,10.9882,0;-8.5359,9.313,0;2.1732,-3.2464,0;.8785,-4.0027,0;-5.577,9.8383,0;-7.5674,8.1616,0;-4.6077,8.6859,0;-6.5964,7.0106,0;-3.6375,7.5359,0;-5.6279,5.8592,0;2.172,-1.747,0;-.4272,-3.2553,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;-.5219,3.9379,0;-1.2867,3.2937,0;-1.931,4.0585,0;-1.1662,4.7027,0;.1223,3.1731,0;-.6425,2.5289,0;-2.5752,4.8233,0;-1.8104,5.4676,0;-2.667,6.3804,0;1.1895,1.895,0;

Duplicates CHEMBL112065_p7;CHEMBL129483_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112065_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112065_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112065_p7.sdf

Formula	C₂₈H₃₄N₃O₂
MW	444.6
InChIKey	OJZXUFDBDMQATJ-GVWRGYAANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
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	1
XLogP3	0
XLogP	5.01
logP	5.3024
PSA	46.01
MR	142.531
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.02721
PM7_Total_Energy_ev	-5040.51214
PM7_Electronic_Energy_ev	-48935.91711
PM7_Dipole_Debye	12.32561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.838
PM7_LUMO_Energy_ev	-3.097
PM7_COSMO_Area_square_ang	461.22
PM7_COSMO_Volue_cubic_ang	574.92
PM7_Electron_Affinity_ev	3.097
PM7_Ionization_Energy_ev	10.838
PM7_Energy_Gap_ev	7.741
PM7_Global_Hardness_ev	3.8705
PM7_Global_Softness_ev	0.258364552383413
PM7_Chemical_Potential_ev	-6.9675
PM7_Electronigativity_ev	6.9675
PM7_Back_Donation_Energy_ev	-0.967625
PM7_Electrophilicity_ev	6.271290046505619
OPENEYE_Name	~{N}-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]-4-phenyl-benzamide
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)NCCCC[NH+]3CCN(CC3)c4ccccc4OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](CC1)CCCCNC(=O)c1ccc(cc1)c1ccccc1
InChI	1/C28H33N3O2/c1-33-27-12-6-5-11-26(27)31-21-19-30(20-22-31)18-8-7-17-29-28(32)25-15-13-24(14-16-25)23-9-3-2-4-10-23/h2-6,9-16H,7-8,17-22H2,1H3,(H,29,32)/p+1/fC28H34N3O2/h29-30H/q+1
InChI_3D	1S/C28H33N3O2/c1-33-27-12-6-5-11-26(27)31-21-19-30(20-22-31)18-8-7-17-29-28(32)25-15-13-24(14-16-25)23-9-3-2-4-10-23/h2-6,9-16H,7-8,17-22H2,1H3,(H,29,32)/p+1
AuxInfo	1/1/N:24,1,2,3,4,5,26,25,6,7,12,13,8,9,10,11,28,27,22,23,20,21,14,15,16,17,18,19,31,30,29,32,33/E:(3,4)(9,10)(13,14)(15,16)(19,20)(21,22)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;s4;s5;d6s7;s8d9s14;s10d11;d12;d13s17;s16;;;s20;s21;;;s25;s25;s26;s17s20s21;s22s23s27;s19s28;d19;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;s30;/rC:-7.7006,10.3394,0;-6.7166,10.5178,0;-8.0435,9.4,0;1.7395,-2.9977,0;.8763,-3.5027,0;-6.069,9.749,0;-7.3959,8.6313,0;-4.7771,8.2155,0;-6.104,7.0977,0;-4.1295,7.4467,0;-5.4564,6.3289,0;1.7394,-1.9976,0;.0043,-3.0027,0;-6.4053,8.8019,0;-5.7611,8.0371,0;-4.4658,6.4995,0;.8674,-1.4976,0;-.0046,-1.9976,0;-3.8216,5.7347,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;-.9043,3.6158,0;-1.5486,4.3806,0;-.2601,2.851,0;-2.1928,5.1454,0;.8674,-.4976,0;.8674,1.5126,0;-2.8371,5.9102,0;-4.1618,4.7943,0;-.8721,-1.5002,0;-8.0227,10.7218,0;-6.5471,10.9882,0;-8.5359,9.313,0;2.1732,-3.2464,0;.8785,-4.0027,0;-5.577,9.8383,0;-7.5674,8.1616,0;-4.6077,8.6859,0;-6.5964,7.0106,0;-3.6375,7.5359,0;-5.6279,5.8592,0;2.172,-1.747,0;-.4272,-3.2553,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;-.5219,3.9379,0;-1.2867,3.2937,0;-1.931,4.0585,0;-1.1662,4.7027,0;.1223,3.1731,0;-.6425,2.5289,0;-2.5752,4.8233,0;-1.8104,5.4676,0;-2.667,6.3804,0;1.1895,1.895,0;
Duplicates	CHEMBL112065_p7;CHEMBL129483_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112065_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112065_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112065_p7.sdf