CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187415_p0 (2529324)

Formula C₂₆H₃₂N₄O₂

MW 432.56

InChIKey LWOAJWBDJIQDET-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 4.5928

PSA 66.37

MR 133.342

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.11405

PM7_Total_Energy_ev -4961.27518

PM7_Electronic_Energy_ev -45747.20948

PM7_Dipole_Debye 5.56786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.382

PM7_LUMO_Energy_ev -0.752

PM7_COSMO_Area_square_ang 468.02

PM7_COSMO_Volue_cubic_ang 540.74

PM7_Electron_Affinity_ev 0.752

PM7_Ionization_Energy_ev 8.382

PM7_Energy_Gap_ev 7.63

PM7_Global_Hardness_ev 3.815

PM7_Global_Softness_ev 0.2621231979030144

PM7_Chemical_Potential_ev -4.567

PM7_Electronigativity_ev 4.567

PM7_Back_Donation_Energy_ev -0.95375

PM7_Electrophilicity_ev 2.733615858453473

OPENEYE_Name ~{N}-(1-isopropyl-4-piperidyl)-1-[2-(4-methylanilino)-2-oxo-ethyl]indole-2-carboxamide

SMILES c1ccc2c(c1)cc(n2CC(=O)Nc3ccc(cc3)C)C(=O)NC4CCN(CC4)C(C)C

Canonical_SMILES Cc1ccc(cc1)NC(=O)Cn1c(cc2c1cccc2)C(=O)NC1CCN(CC1)C(C)C

InChI 1/C26H32N4O2/c1-18(2)29-14-12-22(13-15-29)28-26(32)24-16-20-6-4-5-7-23(20)30(24)17-25(31)27-21-10-8-19(3)9-11-21/h4-11,16,18,22H,12-15,17H2,1-3H3,(H,27,31)(H,28,32)/f/h27-28H

InChI_3D 1S/C26H32N4O2/c1-18(2)29-14-12-22(13-15-29)28-26(32)24-16-20-6-4-5-7-23(20)30(24)17-25(31)27-21-10-8-19(3)9-11-21/h4-11,16,18,22H,12-15,17H2,1-3H3,(H,27,31)(H,28,32)

AuxInfo 1/1/N:23,24,22,1,2,3,6,4,5,7,8,17,18,19,20,9,25,26,11,10,13,21,12,14,16,15,29,30,28,27,32,31/E:(1,2)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3s9;s4d5;d6s10;s7d8;d9;s14;;;;s17;s18;s17s18;s11;;;s16;s23s24;s12s14s25;s19s20s26;s13s16;s15s21;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s29;s30;/rC:;0,1.0058,0;.868,-.4978,0;5.8915,5.5488,0;4.2414,6.0849,0;.868,1.5138,0;5.5809,4.5928,0;3.9308,5.1289,0;2.6938,-.3125,0;1.736,-.0012,0;5.2202,6.29,0;1.736,1.0058,0;4.599,4.378,0;3.2858,.5023,0;4.2858,.5024,0;3.3118,3.219,0;3.1424,-2.5191,0;4.8513,-2.2194,0;3.3161,-3.5092,0;5.025,-3.2095,0;3.9109,-1.8792,0;5.5292,7.2411,0;4.7333,-6.5681,0;3.5756,-5.7559,0;3.0028,2.268,0;4.5606,-5.5831,0;2.6938,1.3169,0;4.2582,-3.8594,0;4.29,3.4269,0;4.7858,-.3636,0;4.7857,1.3684,0;2.6427,3.9622,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.3804,5.6535,0;3.9074,6.457,0;.868,2.0138,0;5.9166,4.2222,0;3.4414,5.0264,0;2.8483,-.788,0;2.8937,-2.0854,0;2.6723,-2.6892,0;5.3513,-2.2194,0;4.9377,-1.7269,0;2.8161,-3.5078,0;3.2269,-4.0012,0;5.2763,-3.6417,0;5.4947,-3.038,0;3.5285,-1.5571,0;5.0537,7.3956,0;6.0047,7.0866,0;5.6837,7.7166,0;5.2258,-6.4817,0;4.2408,-6.6544,0;4.8197,-7.0605,0;3.662,-6.2483,0;3.4892,-5.2634,0;3.0831,-5.8422,0;2.5273,2.4225,0;3.4783,2.1135,0;5.053,-5.4967,0;4.6245,3.0554,0;5.2858,-.3636,0;

Duplicates CHEMBL5187415_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187415_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187415_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187415_p0.sdf

Formula	C₂₆H₃₂N₄O₂
MW	432.56
InChIKey	LWOAJWBDJIQDET-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	4.5928
PSA	66.37
MR	133.342
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.11405
PM7_Total_Energy_ev	-4961.27518
PM7_Electronic_Energy_ev	-45747.20948
PM7_Dipole_Debye	5.56786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.382
PM7_LUMO_Energy_ev	-0.752
PM7_COSMO_Area_square_ang	468.02
PM7_COSMO_Volue_cubic_ang	540.74
PM7_Electron_Affinity_ev	0.752
PM7_Ionization_Energy_ev	8.382
PM7_Energy_Gap_ev	7.63
PM7_Global_Hardness_ev	3.815
PM7_Global_Softness_ev	0.2621231979030144
PM7_Chemical_Potential_ev	-4.567
PM7_Electronigativity_ev	4.567
PM7_Back_Donation_Energy_ev	-0.95375
PM7_Electrophilicity_ev	2.733615858453473
OPENEYE_Name	~{N}-(1-isopropyl-4-piperidyl)-1-[2-(4-methylanilino)-2-oxo-ethyl]indole-2-carboxamide
SMILES	c1ccc2c(c1)cc(n2CC(=O)Nc3ccc(cc3)C)C(=O)NC4CCN(CC4)C(C)C
Canonical_SMILES	Cc1ccc(cc1)NC(=O)Cn1c(cc2c1cccc2)C(=O)NC1CCN(CC1)C(C)C
InChI	1/C26H32N4O2/c1-18(2)29-14-12-22(13-15-29)28-26(32)24-16-20-6-4-5-7-23(20)30(24)17-25(31)27-21-10-8-19(3)9-11-21/h4-11,16,18,22H,12-15,17H2,1-3H3,(H,27,31)(H,28,32)/f/h27-28H
InChI_3D	1S/C26H32N4O2/c1-18(2)29-14-12-22(13-15-29)28-26(32)24-16-20-6-4-5-7-23(20)30(24)17-25(31)27-21-10-8-19(3)9-11-21/h4-11,16,18,22H,12-15,17H2,1-3H3,(H,27,31)(H,28,32)
AuxInfo	1/1/N:23,24,22,1,2,3,6,4,5,7,8,17,18,19,20,9,25,26,11,10,13,21,12,14,16,15,29,30,28,27,32,31/E:(1,2)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3s9;s4d5;d6s10;s7d8;d9;s14;;;;s17;s18;s17s18;s11;;;s16;s23s24;s12s14s25;s19s20s26;s13s16;s15s21;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s29;s30;/rC:;0,1.0058,0;.868,-.4978,0;5.8915,5.5488,0;4.2414,6.0849,0;.868,1.5138,0;5.5809,4.5928,0;3.9308,5.1289,0;2.6938,-.3125,0;1.736,-.0012,0;5.2202,6.29,0;1.736,1.0058,0;4.599,4.378,0;3.2858,.5023,0;4.2858,.5024,0;3.3118,3.219,0;3.1424,-2.5191,0;4.8513,-2.2194,0;3.3161,-3.5092,0;5.025,-3.2095,0;3.9109,-1.8792,0;5.5292,7.2411,0;4.7333,-6.5681,0;3.5756,-5.7559,0;3.0028,2.268,0;4.5606,-5.5831,0;2.6938,1.3169,0;4.2582,-3.8594,0;4.29,3.4269,0;4.7858,-.3636,0;4.7857,1.3684,0;2.6427,3.9622,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.3804,5.6535,0;3.9074,6.457,0;.868,2.0138,0;5.9166,4.2222,0;3.4414,5.0264,0;2.8483,-.788,0;2.8937,-2.0854,0;2.6723,-2.6892,0;5.3513,-2.2194,0;4.9377,-1.7269,0;2.8161,-3.5078,0;3.2269,-4.0012,0;5.2763,-3.6417,0;5.4947,-3.038,0;3.5285,-1.5571,0;5.0537,7.3956,0;6.0047,7.0866,0;5.6837,7.7166,0;5.2258,-6.4817,0;4.2408,-6.6544,0;4.8197,-7.0605,0;3.662,-6.2483,0;3.4892,-5.2634,0;3.0831,-5.8422,0;2.5273,2.4225,0;3.4783,2.1135,0;5.053,-5.4967,0;4.6245,3.0554,0;5.2858,-.3636,0;
Duplicates	CHEMBL5187415_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187415_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187415_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187415_p0.sdf