CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100606_p0 (636)

Formula C₂₈H₃₃N₃O₄

MW 475.59

InChIKey GTPPOFBCTHCHPX-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 4.6231

PSA 63.27

MR 145.527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.62626

PM7_Total_Energy_ev -5622.53099

PM7_Electronic_Energy_ev -49982.15633

PM7_Dipole_Debye 4.6941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.091

PM7_LUMO_Energy_ev -0.217

PM7_COSMO_Area_square_ang 510.4

PM7_COSMO_Volue_cubic_ang 590.66

PM7_Electron_Affinity_ev 0.217

PM7_Ionization_Energy_ev 8.091

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -4.154

PM7_Electronigativity_ev 4.154

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 2.19148031496063

OPENEYE_Name ~{N}-(2-methoxyphenyl)-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzamide

SMILES c1ccc(c(c1)N2CCN(CC2)CCCOc3ccc(cc3)C(=O)Nc4ccccc4OC)OC

Canonical_SMILES COc1ccccc1NC(=O)c1ccc(cc1)OCCCN1CCN(CC1)c1ccccc1OC

InChI 1/C28H33N3O4/c1-33-26-10-5-3-8-24(26)29-28(32)22-12-14-23(15-13-22)35-21-7-16-30-17-19-31(20-18-30)25-9-4-6-11-27(25)34-2/h3-6,8-15H,7,16-21H2,1-2H3,(H,29,32)/f/h29H

InChI_3D 1S/C28H33N3O4/c1-33-26-10-5-3-8-24(26)29-28(32)22-12-14-23(15-13-22)35-21-7-16-30-17-19-31(20-18-30)25-9-4-6-11-27(25)34-2/h3-6,8-15H,7,16-21H2,1-2H3,(H,29,32)

AuxInfo 1/1/N:25,24,2,1,4,3,26,8,7,10,9,5,6,11,12,27,22,23,20,21,28,13,16,15,14,18,17,19,31,30,29,32,34,33,35/E:(12,13)(14,15)(17,18)(19,20)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;s6;s5d6;d7;d8;s11d12;d9s14;d10s15;s13;;;s20;s21;;;;s26;s26;s14s20s21;s22s23s27;s15s19;d19;s17s24;s18s25;s16s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s31;/rC:1.7395,-2.9977,0;7.8077,7.5126,0;.8763,-3.5027,0;7.8135,8.5126,0;3.4774,6.0178,0;2.6099,7.5203,0;1.7394,-1.9976,0;6.9416,7.0126,0;.0043,-3.0027,0;6.9445,9.0178,0;2.6069,5.5152,0;1.7394,7.0177,0;3.4745,7.0178,0;.8674,-1.4976,0;6.0726,7.5178,0;1.7334,6.0126,0;-.0046,-1.9976,0;6.0696,8.5229,0;4.3405,7.5178,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;5.208,10.0255,0;.8674,3.5126,0;.8674,2.5126,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;5.2065,7.0178,0;4.3405,8.5178,0;-.8721,-1.5002,0;5.205,9.0255,0;.8674,5.5126,0;2.1732,-3.2464,0;8.24,7.2613,0;.8785,-4.0027,0;8.2476,8.7607,0;3.9108,5.7684,0;2.6106,8.0203,0;2.172,-1.747,0;6.9409,6.5126,0;-.4272,-3.2553,0;6.9474,9.5178,0;2.6083,5.0152,0;1.3071,7.269,0;-.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;5.708,10.024,0;4.708,10.027,0;5.2095,10.5255,0;.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;5.2065,6.5178,0;

Duplicates CHEMBL100606_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100606_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100606_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100606_p0.sdf

Formula	C₂₈H₃₃N₃O₄
MW	475.59
InChIKey	GTPPOFBCTHCHPX-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	4.6231
PSA	63.27
MR	145.527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.62626
PM7_Total_Energy_ev	-5622.53099
PM7_Electronic_Energy_ev	-49982.15633
PM7_Dipole_Debye	4.6941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.091
PM7_LUMO_Energy_ev	-0.217
PM7_COSMO_Area_square_ang	510.4
PM7_COSMO_Volue_cubic_ang	590.66
PM7_Electron_Affinity_ev	0.217
PM7_Ionization_Energy_ev	8.091
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-4.154
PM7_Electronigativity_ev	4.154
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	2.19148031496063
OPENEYE_Name	~{N}-(2-methoxyphenyl)-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzamide
SMILES	c1ccc(c(c1)N2CCN(CC2)CCCOc3ccc(cc3)C(=O)Nc4ccccc4OC)OC
Canonical_SMILES	COc1ccccc1NC(=O)c1ccc(cc1)OCCCN1CCN(CC1)c1ccccc1OC
InChI	1/C28H33N3O4/c1-33-26-10-5-3-8-24(26)29-28(32)22-12-14-23(15-13-22)35-21-7-16-30-17-19-31(20-18-30)25-9-4-6-11-27(25)34-2/h3-6,8-15H,7,16-21H2,1-2H3,(H,29,32)/f/h29H
InChI_3D	1S/C28H33N3O4/c1-33-26-10-5-3-8-24(26)29-28(32)22-12-14-23(15-13-22)35-21-7-16-30-17-19-31(20-18-30)25-9-4-6-11-27(25)34-2/h3-6,8-15H,7,16-21H2,1-2H3,(H,29,32)
AuxInfo	1/1/N:25,24,2,1,4,3,26,8,7,10,9,5,6,11,12,27,22,23,20,21,28,13,16,15,14,18,17,19,31,30,29,32,34,33,35/E:(12,13)(14,15)(17,18)(19,20)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;s6;s5d6;d7;d8;s11d12;d9s14;d10s15;s13;;;s20;s21;;;;s26;s26;s14s20s21;s22s23s27;s15s19;d19;s17s24;s18s25;s16s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s31;/rC:1.7395,-2.9977,0;7.8077,7.5126,0;.8763,-3.5027,0;7.8135,8.5126,0;3.4774,6.0178,0;2.6099,7.5203,0;1.7394,-1.9976,0;6.9416,7.0126,0;.0043,-3.0027,0;6.9445,9.0178,0;2.6069,5.5152,0;1.7394,7.0177,0;3.4745,7.0178,0;.8674,-1.4976,0;6.0726,7.5178,0;1.7334,6.0126,0;-.0046,-1.9976,0;6.0696,8.5229,0;4.3405,7.5178,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;5.208,10.0255,0;.8674,3.5126,0;.8674,2.5126,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;5.2065,7.0178,0;4.3405,8.5178,0;-.8721,-1.5002,0;5.205,9.0255,0;.8674,5.5126,0;2.1732,-3.2464,0;8.24,7.2613,0;.8785,-4.0027,0;8.2476,8.7607,0;3.9108,5.7684,0;2.6106,8.0203,0;2.172,-1.747,0;6.9409,6.5126,0;-.4272,-3.2553,0;6.9474,9.5178,0;2.6083,5.0152,0;1.3071,7.269,0;-.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;5.708,10.024,0;4.708,10.027,0;5.2095,10.5255,0;.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;5.2065,6.5178,0;
Duplicates	CHEMBL100606_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100606_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100606_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100606_p0.sdf