CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101551_t1 (1639)

Formula C₂₆H₂₁N₃O

MW 391.47

InChIKey WUEONAQPCBCSIV-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.22

logP 5.6191

PSA 50.68

MR 120.109

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.33288

PM7_Total_Energy_ev -4329.23271

PM7_Electronic_Energy_ev -37948.33319

PM7_Dipole_Debye 0.93952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.545

PM7_LUMO_Energy_ev -0.687

PM7_COSMO_Area_square_ang 393.84

PM7_COSMO_Volue_cubic_ang 492.89

PM7_Electron_Affinity_ev 0.687

PM7_Ionization_Energy_ev 8.545

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -4.616

PM7_Electronigativity_ev 4.616

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 2.7115622295749553

OPENEYE_Name [1-(1~{H}-imidazol-5-ylmethyl)-4-(2-naphthyl)pyrrol-3-yl]-(p-tolyl)methanone

SMILES c1ccc2cc(ccc2c1)c3cn(cc3C(=O)c4ccc(cc4)C)Cc5cnc[nH]5

Canonical_SMILES Cc1ccc(cc1)C(=O)c1cn(cc1c1ccc2c(c1)cccc2)Cc1[nH]cnc1

InChI 1/C26H21N3O/c1-18-6-8-20(9-7-18)26(30)25-16-29(14-23-13-27-17-28-23)15-24(25)22-11-10-19-4-2-3-5-21(19)12-22/h2-13,15-17H,14H2,1H3,(H,27,28)/f/h28H

InChI_3D 1S/C26H21N3O/c1-18-6-8-20(9-7-18)26(30)25-16-29(14-23-13-27-17-28-23)15-24(25)22-11-10-19-4-2-3-5-21(19)12-22/h2-13,15-17H,14H2,1H3,(H,27,28)

AuxInfo 1/1/N:25,1,2,3,4,9,10,7,8,5,6,11,14,26,12,13,15,22,16,20,17,18,23,19,21,24,28,27,29,30/E:(6,7)(8,9)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;;;;;d3s5;d4s11s16;s6d11;d12s18;s7d8;d13s19;s9d10;d14;s20s21;s22;s23;s15s23;s14d15;s12s13s26;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s25;s26;s26;s27;/rC:-3.7974,-3.7436,0;-4.205,-2.8242,0;-2.8022,-3.8469,0;-3.6174,-2.0082,0;-1.2149,-3.1444,0;-.6217,-2.3333,0;3.1674,-1.5178,0;2.9882,.2079,0;4.1673,-1.414,0;3.988,.3117,0;-2.0324,-1.3068,0;-.3065,.9518,0;1.3133,.9518,0;1.3077,4.1292,0;-.0045,5.0824,0;-2.2094,-3.0396,0;-2.6182,-2.1207,0;-1.0305,-1.4144,0;;2.583,-.7064,0;1.0015,0,0;4.5826,-.4987,0;.4977,3.5426,0;1.5883,-.8097,0;5.5772,-.3953,0;.4993,2.5426,0;-.3142,4.1268,0;.9971,5.0812,0;.5008,1.5426,0;1.1805,-1.7228,0;-4.0914,-4.1481,0;-4.7023,-2.7726,0;-2.5997,-4.3041,0;-3.82,-1.5511,0;-1.0123,-3.6015,0;-.1245,-2.3864,0;2.9628,-1.9741,0;2.6942,.6123,0;4.4595,-1.8197,0;4.1905,.7689,0;-2.2363,-.8502,0;-.7821,1.1061,0;1.789,1.1056,0;1.7832,3.9746,0;-.2983,5.4869,0;5.6289,-.8927,0;5.5256,.102,0;6.0746,-.3437,0;.9993,2.5434,0;-.0007,2.5418,0;-.7893,3.971,0;

Duplicates CHEMBL101551_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101551_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101551_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101551_t1.sdf

Formula	C₂₆H₂₁N₃O
MW	391.47
InChIKey	WUEONAQPCBCSIV-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.22
logP	5.6191
PSA	50.68
MR	120.109
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.33288
PM7_Total_Energy_ev	-4329.23271
PM7_Electronic_Energy_ev	-37948.33319
PM7_Dipole_Debye	0.93952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.545
PM7_LUMO_Energy_ev	-0.687
PM7_COSMO_Area_square_ang	393.84
PM7_COSMO_Volue_cubic_ang	492.89
PM7_Electron_Affinity_ev	0.687
PM7_Ionization_Energy_ev	8.545
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-4.616
PM7_Electronigativity_ev	4.616
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	2.7115622295749553
OPENEYE_Name	[1-(1~{H}-imidazol-5-ylmethyl)-4-(2-naphthyl)pyrrol-3-yl]-(p-tolyl)methanone
SMILES	c1ccc2cc(ccc2c1)c3cn(cc3C(=O)c4ccc(cc4)C)Cc5cnc[nH]5
Canonical_SMILES	Cc1ccc(cc1)C(=O)c1cn(cc1c1ccc2c(c1)cccc2)Cc1[nH]cnc1
InChI	1/C26H21N3O/c1-18-6-8-20(9-7-18)26(30)25-16-29(14-23-13-27-17-28-23)15-24(25)22-11-10-19-4-2-3-5-21(19)12-22/h2-13,15-17H,14H2,1H3,(H,27,28)/f/h28H
InChI_3D	1S/C26H21N3O/c1-18-6-8-20(9-7-18)26(30)25-16-29(14-23-13-27-17-28-23)15-24(25)22-11-10-19-4-2-3-5-21(19)12-22/h2-13,15-17H,14H2,1H3,(H,27,28)
AuxInfo	1/1/N:25,1,2,3,4,9,10,7,8,5,6,11,14,26,12,13,15,22,16,20,17,18,23,19,21,24,28,27,29,30/E:(6,7)(8,9)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;;;;;d3s5;d4s11s16;s6d11;d12s18;s7d8;d13s19;s9d10;d14;s20s21;s22;s23;s15s23;s14d15;s12s13s26;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s25;s26;s26;s27;/rC:-3.7974,-3.7436,0;-4.205,-2.8242,0;-2.8022,-3.8469,0;-3.6174,-2.0082,0;-1.2149,-3.1444,0;-.6217,-2.3333,0;3.1674,-1.5178,0;2.9882,.2079,0;4.1673,-1.414,0;3.988,.3117,0;-2.0324,-1.3068,0;-.3065,.9518,0;1.3133,.9518,0;1.3077,4.1292,0;-.0045,5.0824,0;-2.2094,-3.0396,0;-2.6182,-2.1207,0;-1.0305,-1.4144,0;;2.583,-.7064,0;1.0015,0,0;4.5826,-.4987,0;.4977,3.5426,0;1.5883,-.8097,0;5.5772,-.3953,0;.4993,2.5426,0;-.3142,4.1268,0;.9971,5.0812,0;.5008,1.5426,0;1.1805,-1.7228,0;-4.0914,-4.1481,0;-4.7023,-2.7726,0;-2.5997,-4.3041,0;-3.82,-1.5511,0;-1.0123,-3.6015,0;-.1245,-2.3864,0;2.9628,-1.9741,0;2.6942,.6123,0;4.4595,-1.8197,0;4.1905,.7689,0;-2.2363,-.8502,0;-.7821,1.1061,0;1.789,1.1056,0;1.7832,3.9746,0;-.2983,5.4869,0;5.6289,-.8927,0;5.5256,.102,0;6.0746,-.3437,0;.9993,2.5434,0;-.0007,2.5418,0;-.7893,3.971,0;
Duplicates	CHEMBL101551_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101551_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101551_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101551_t1.sdf