CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102187_t0 (2344)

Formula C₂₅H₁₉N₃O

MW 377.44

InChIKey HSGMGOPJPFEZBW-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 52

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 0

XLogP3 0

XLogP 4.93

logP 5.3107

PSA 50.68

MR 115.143

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.515

PM7_Total_Energy_ev -4179.02621

PM7_Electronic_Energy_ev -35483.76083

PM7_Dipole_Debye 7.88912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.316

PM7_LUMO_Energy_ev -0.454

PM7_COSMO_Area_square_ang 387.03

PM7_COSMO_Volue_cubic_ang 469.52

PM7_Electron_Affinity_ev 0.454

PM7_Ionization_Energy_ev 8.316

PM7_Energy_Gap_ev 7.862

PM7_Global_Hardness_ev 3.931

PM7_Global_Softness_ev 0.2543881963876876

PM7_Chemical_Potential_ev -4.385

PM7_Electronigativity_ev 4.385

PM7_Back_Donation_Energy_ev -0.98275

PM7_Electrophilicity_ev 2.4457167387433225

OPENEYE_Name [1-(1~{H}-imidazol-4-ylmethyl)-4-(1-naphthyl)pyrrol-3-yl]-phenyl-methanone

SMILES c1ccc(cc1)C(=O)c2cn(cc2c3cccc4c3cccc4)Cc5c[nH]cn5

Canonical_SMILES O=C(c1cn(cc1c1cccc2c1cccc2)Cc1nc[nH]c1)c1ccccc1

InChI 1/C25H19N3O/c29-25(19-8-2-1-3-9-19)24-16-28(14-20-13-26-17-27-20)15-23(24)22-12-6-10-18-7-4-5-11-21(18)22/h1-13,15-17H,14H2,(H,26,27)/f/h26H

InChI_3D 1S/C25H19N3O/c29-25(19-8-2-1-3-9-19)24-16-28(14-20-13-26-17-27-20)15-23(24)22-12-6-10-18-7-4-5-11-21(18)22/h1-13,15-17H,14H2,(H,26,27)

AuxInfo 1/1/N:1,4,5,2,3,6,7,11,12,9,8,10,15,25,13,14,16,17,21,23,18,19,20,22,24,27,26,28,29/E:(2,3)(8,9)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s6;s4;d5;;;;;d7s9;d8s17;d10s18;d13s19;d11s12;d14s20;d15;s21s22;s23;d16s23;s15s16;s13s14s25;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s27;/rC:4.5826,-.4987,0;-4.0226,-1.0971,0;-3.4282,-.2859,0;3.9981,.3128,0;4.1774,-1.4129,0;-1.2183,-3.149,0;-3.6167,-2.0116,0;-2.428,-.3892,0;-2.2171,-3.0384,0;-.625,-2.3369,0;2.9983,.2089,0;3.1776,-1.5168,0;-.3065,.9518,0;1.3133,.9518,0;-.3114,4.1302,0;.9961,5.086,0;-2.6214,-2.1237,0;-2.028,-1.3117,0;-1.0305,-1.4144,0;;2.583,-.7064,0;1.0015,0,0;.4977,3.5426,0;1.5883,-.8097,0;.4993,2.5426,0;1.3062,4.1335,0;-.0083,5.0835,0;.5008,1.5426,0;1.1805,-1.7228,0;5.0799,-.447,0;-4.5197,-1.0436,0;-3.6311,.1711,0;4.2027,.769,0;4.4714,-1.8174,0;-1.0168,-3.6066,0;-3.9123,-2.4148,0;-2.1325,.0142,0;-2.5126,-3.4417,0;-.1279,-2.391,0;2.7061,.6146,0;2.975,-1.9739,0;-.7821,1.1061,0;1.789,1.1056,0;-.7864,3.9742,0;1.2894,5.4909,0;.9993,2.5434,0;-.0007,2.5418,0;-.304,5.4867,0;

Duplicates CHEMBL102187_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102187_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102187_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102187_t0.sdf

Formula	C₂₅H₁₉N₃O
MW	377.44
InChIKey	HSGMGOPJPFEZBW-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	52
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	0
XLogP3	0
XLogP	4.93
logP	5.3107
PSA	50.68
MR	115.143
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.515
PM7_Total_Energy_ev	-4179.02621
PM7_Electronic_Energy_ev	-35483.76083
PM7_Dipole_Debye	7.88912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.316
PM7_LUMO_Energy_ev	-0.454
PM7_COSMO_Area_square_ang	387.03
PM7_COSMO_Volue_cubic_ang	469.52
PM7_Electron_Affinity_ev	0.454
PM7_Ionization_Energy_ev	8.316
PM7_Energy_Gap_ev	7.862
PM7_Global_Hardness_ev	3.931
PM7_Global_Softness_ev	0.2543881963876876
PM7_Chemical_Potential_ev	-4.385
PM7_Electronigativity_ev	4.385
PM7_Back_Donation_Energy_ev	-0.98275
PM7_Electrophilicity_ev	2.4457167387433225
OPENEYE_Name	[1-(1~{H}-imidazol-4-ylmethyl)-4-(1-naphthyl)pyrrol-3-yl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)c2cn(cc2c3cccc4c3cccc4)Cc5c[nH]cn5
Canonical_SMILES	O=C(c1cn(cc1c1cccc2c1cccc2)Cc1nc[nH]c1)c1ccccc1
InChI	1/C25H19N3O/c29-25(19-8-2-1-3-9-19)24-16-28(14-20-13-26-17-27-20)15-23(24)22-12-6-10-18-7-4-5-11-21(18)22/h1-13,15-17H,14H2,(H,26,27)/f/h26H
InChI_3D	1S/C25H19N3O/c29-25(19-8-2-1-3-9-19)24-16-28(14-20-13-26-17-27-20)15-23(24)22-12-6-10-18-7-4-5-11-21(18)22/h1-13,15-17H,14H2,(H,26,27)
AuxInfo	1/1/N:1,4,5,2,3,6,7,11,12,9,8,10,15,25,13,14,16,17,21,23,18,19,20,22,24,27,26,28,29/E:(2,3)(8,9)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s6;s4;d5;;;;;d7s9;d8s17;d10s18;d13s19;d11s12;d14s20;d15;s21s22;s23;d16s23;s15s16;s13s14s25;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s27;/rC:4.5826,-.4987,0;-4.0226,-1.0971,0;-3.4282,-.2859,0;3.9981,.3128,0;4.1774,-1.4129,0;-1.2183,-3.149,0;-3.6167,-2.0116,0;-2.428,-.3892,0;-2.2171,-3.0384,0;-.625,-2.3369,0;2.9983,.2089,0;3.1776,-1.5168,0;-.3065,.9518,0;1.3133,.9518,0;-.3114,4.1302,0;.9961,5.086,0;-2.6214,-2.1237,0;-2.028,-1.3117,0;-1.0305,-1.4144,0;;2.583,-.7064,0;1.0015,0,0;.4977,3.5426,0;1.5883,-.8097,0;.4993,2.5426,0;1.3062,4.1335,0;-.0083,5.0835,0;.5008,1.5426,0;1.1805,-1.7228,0;5.0799,-.447,0;-4.5197,-1.0436,0;-3.6311,.1711,0;4.2027,.769,0;4.4714,-1.8174,0;-1.0168,-3.6066,0;-3.9123,-2.4148,0;-2.1325,.0142,0;-2.5126,-3.4417,0;-.1279,-2.391,0;2.7061,.6146,0;2.975,-1.9739,0;-.7821,1.1061,0;1.789,1.1056,0;-.7864,3.9742,0;1.2894,5.4909,0;.9993,2.5434,0;-.0007,2.5418,0;-.304,5.4867,0;
Duplicates	CHEMBL102187_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102187_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102187_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102187_t0.sdf