CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190346 (2532551)

Formula C₂₇H₂₉N₃O₄

MW 459.54

InChIKey IELBBNLDNZSUON-OTIVJZDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 4.7921

PSA 82.11

MR 140.538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.01083

PM7_Total_Energy_ev -5447.06144

PM7_Electronic_Energy_ev -49202.58975

PM7_Dipole_Debye 2.92768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.872

PM7_LUMO_Energy_ev -0.685

PM7_COSMO_Area_square_ang 466.94

PM7_COSMO_Volue_cubic_ang 557.36

PM7_Electron_Affinity_ev 0.685

PM7_Ionization_Energy_ev 7.872

PM7_Energy_Gap_ev 7.187

PM7_Global_Hardness_ev 3.5935

PM7_Global_Softness_ev 0.2782802281897871

PM7_Chemical_Potential_ev -4.2785

PM7_Electronigativity_ev 4.2785

PM7_Back_Donation_Energy_ev -0.898375

PM7_Electrophilicity_ev 2.5470380200361764

OPENEYE_Name 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(2-methoxybenzoyl)amino]benzoic acid

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2C(=O)O)N3CCN(CC3)c4cccc(c4C)C)OC

Canonical_SMILES COc1ccccc1C(=O)Nc1ccc(cc1C(=O)O)N1CCN(CC1)c1cccc(c1C)C

InChI 1/C27H29N3O4/c1-18-7-6-9-24(19(18)2)30-15-13-29(14-16-30)20-11-12-23(22(17-20)27(32)33)28-26(31)21-8-4-5-10-25(21)34-3/h4-12,17H,13-16H2,1-3H3,(H,28,31)(H,32,33)/f/h28,32H

InChI_3D 1S/C27H29N3O4/c1-18-7-6-9-24(19(18)2)30-15-13-29(14-16-30)20-11-12-23(22(17-20)27(32)33)28-26(31)21-8-4-5-10-25(21)34-3/h4-12,17H,13-16H2,1-3H3,(H,28,31)(H,32,33)

AuxInfo 1/1/N:25,26,27,1,2,3,5,4,6,9,7,8,21,22,23,24,10,13,14,15,11,12,17,16,18,19,20,30,28,29,31,32,33,34/E:(13,14)(15,16)(32,33)/F:25,26,27,1,2,3,5,4,6,9,7,8,21,22,23,24,10,13,14,15,11,12,17,16,18,19,20,30,28,29,31,33,32,34/E:(13,14)(15,16)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;d7;s2;;d4;s10;s5;d13;s7d10;d6s14;s8d12;d9s11;s11;s12;;;s21;s22;s13;s14;;s15s21s22;s16s23s24;s17s19;d19;d20;s20;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s33;/rC:2.6055,-8.2581,0;1.7424,-8.7631,0;1.7349,4.0255,0;2.6054,-7.258,0;.8674,4.523,0;1.7349,3.0203,0;1.7349,-1.9951,0;1.7349,-3.0003,0;.8704,-8.2631,0;-.0001,-1.9951,0;1.7334,-6.758,0;-.0001,-3.0003,0;-.0001,4.0255,0;-.0001,3.0203,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-3.508,0;.8615,-7.258,0;1.7334,-5.008,0;-.8676,-3.4977,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8654,4.5268,0;-1.5182,2.1498,0;-.8706,-7.2631,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;2.5994,-4.508,0;-1.7321,-2.9952,0;-.8705,-4.4977,0;-.006,-6.7606,0;3.0392,-8.5068,0;1.7446,-9.2631,0;2.1676,4.2761,0;3.0381,-7.0074,0;.8674,5.023,0;2.1686,2.7716,0;2.1675,-1.7445,0;2.1686,-3.249,0;.4388,-8.5157,0;-.4328,-1.7445,0;-.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;-.6148,4.9594,0;-1.116,4.0941,0;-1.298,4.7774,0;-1.2695,1.716,0;-1.7669,2.5835,0;-1.952,1.9011,0;-.6193,-7.6954,0;-1.1219,-6.8308,0;-1.3029,-7.5144,0;.4344,-4.758,0;-1.3043,-4.7465,0;

Duplicates CHEMBL5190346

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190346.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190346.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190346.sdf

Formula	C₂₇H₂₉N₃O₄
MW	459.54
InChIKey	IELBBNLDNZSUON-OTIVJZDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	4.7921
PSA	82.11
MR	140.538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.01083
PM7_Total_Energy_ev	-5447.06144
PM7_Electronic_Energy_ev	-49202.58975
PM7_Dipole_Debye	2.92768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.872
PM7_LUMO_Energy_ev	-0.685
PM7_COSMO_Area_square_ang	466.94
PM7_COSMO_Volue_cubic_ang	557.36
PM7_Electron_Affinity_ev	0.685
PM7_Ionization_Energy_ev	7.872
PM7_Energy_Gap_ev	7.187
PM7_Global_Hardness_ev	3.5935
PM7_Global_Softness_ev	0.2782802281897871
PM7_Chemical_Potential_ev	-4.2785
PM7_Electronigativity_ev	4.2785
PM7_Back_Donation_Energy_ev	-0.898375
PM7_Electrophilicity_ev	2.5470380200361764
OPENEYE_Name	5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(2-methoxybenzoyl)amino]benzoic acid
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2C(=O)O)N3CCN(CC3)c4cccc(c4C)C)OC
Canonical_SMILES	COc1ccccc1C(=O)Nc1ccc(cc1C(=O)O)N1CCN(CC1)c1cccc(c1C)C
InChI	1/C27H29N3O4/c1-18-7-6-9-24(19(18)2)30-15-13-29(14-16-30)20-11-12-23(22(17-20)27(32)33)28-26(31)21-8-4-5-10-25(21)34-3/h4-12,17H,13-16H2,1-3H3,(H,28,31)(H,32,33)/f/h28,32H
InChI_3D	1S/C27H29N3O4/c1-18-7-6-9-24(19(18)2)30-15-13-29(14-16-30)20-11-12-23(22(17-20)27(32)33)28-26(31)21-8-4-5-10-25(21)34-3/h4-12,17H,13-16H2,1-3H3,(H,28,31)(H,32,33)
AuxInfo	1/1/N:25,26,27,1,2,3,5,4,6,9,7,8,21,22,23,24,10,13,14,15,11,12,17,16,18,19,20,30,28,29,31,32,33,34/E:(13,14)(15,16)(32,33)/F:25,26,27,1,2,3,5,4,6,9,7,8,21,22,23,24,10,13,14,15,11,12,17,16,18,19,20,30,28,29,31,33,32,34/E:(13,14)(15,16)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;d7;s2;;d4;s10;s5;d13;s7d10;d6s14;s8d12;d9s11;s11;s12;;;s21;s22;s13;s14;;s15s21s22;s16s23s24;s17s19;d19;d20;s20;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s33;/rC:2.6055,-8.2581,0;1.7424,-8.7631,0;1.7349,4.0255,0;2.6054,-7.258,0;.8674,4.523,0;1.7349,3.0203,0;1.7349,-1.9951,0;1.7349,-3.0003,0;.8704,-8.2631,0;-.0001,-1.9951,0;1.7334,-6.758,0;-.0001,-3.0003,0;-.0001,4.0255,0;-.0001,3.0203,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-3.508,0;.8615,-7.258,0;1.7334,-5.008,0;-.8676,-3.4977,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8654,4.5268,0;-1.5182,2.1498,0;-.8706,-7.2631,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;2.5994,-4.508,0;-1.7321,-2.9952,0;-.8705,-4.4977,0;-.006,-6.7606,0;3.0392,-8.5068,0;1.7446,-9.2631,0;2.1676,4.2761,0;3.0381,-7.0074,0;.8674,5.023,0;2.1686,2.7716,0;2.1675,-1.7445,0;2.1686,-3.249,0;.4388,-8.5157,0;-.4328,-1.7445,0;-.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;-.6148,4.9594,0;-1.116,4.0941,0;-1.298,4.7774,0;-1.2695,1.716,0;-1.7669,2.5835,0;-1.952,1.9011,0;-.6193,-7.6954,0;-1.1219,-6.8308,0;-1.3029,-7.5144,0;.4344,-4.758,0;-1.3043,-4.7465,0;
Duplicates	CHEMBL5190346
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190346.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190346.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190346.sdf