CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101897_t0 (2042)

Formula C₂₁H₁₇N₃O

MW 327.38

InChIKey MMYHHNSSBQWAPJ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

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 3.88

logP 4.1575

PSA 50.68

MR 97.6372

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.72346

PM7_Total_Energy_ev -3660.92399

PM7_Electronic_Energy_ev -28347.81717

PM7_Dipole_Debye 8.19089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -0.206

PM7_COSMO_Area_square_ang 351.7

PM7_COSMO_Volue_cubic_ang 400.32

PM7_Electron_Affinity_ev 0.206

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -4.45

PM7_Electronigativity_ev 4.45

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 2.3329995287464658

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

SMILES c1ccc(cc1)c2cn(cc2C(=O)c3ccccc3)Cc4c[nH]cn4

Canonical_SMILES O=C(c1cn(cc1c1ccccc1)Cc1c[nH]cn1)c1ccccc1

InChI 1/C21H17N3O/c25-21(17-9-5-2-6-10-17)20-14-24(12-18-11-22-15-23-18)13-19(20)16-7-3-1-4-8-16/h1-11,13-15H,12H2,(H,22,23)/f/h22H

InChI_3D 1S/C21H17N3O/c25-21(17-9-5-2-6-10-17)20-14-24(12-18-11-22-15-23-18)13-19(20)16-7-3-1-4-8-16/h1-11,13-15H,12H2,(H,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,13,21,11,12,14,15,17,19,16,18,20,23,22,24,25/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;;d7s8;d11s15;d9s10;d12s16;d13;s17s18;s19;d14s19;s13s14;s11s12s21;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s23;/rC:-2.2143,-3.0393,0;4.5826,-.4987,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;3.9981,.3128,0;4.1774,-1.4129,0;-2.0306,-1.314,0;-.6283,-2.3356,0;2.9983,.2089,0;3.1776,-1.5168,0;-.3065,.9518,0;1.3133,.9518,0;-.3114,4.1302,0;.9961,5.086,0;-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;-2.5087,-3.4434,0;5.0799,-.447,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;4.2027,.769,0;4.4714,-1.8174,0;-2.2347,-.8575,0;-.1313,-2.39,0;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 CHEMBL101897_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101897_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101897_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101897_t0.sdf

Formula	C₂₁H₁₇N₃O
MW	327.38
InChIKey	MMYHHNSSBQWAPJ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
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	3.88
logP	4.1575
PSA	50.68
MR	97.6372
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.72346
PM7_Total_Energy_ev	-3660.92399
PM7_Electronic_Energy_ev	-28347.81717
PM7_Dipole_Debye	8.19089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-0.206
PM7_COSMO_Area_square_ang	351.7
PM7_COSMO_Volue_cubic_ang	400.32
PM7_Electron_Affinity_ev	0.206
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-4.45
PM7_Electronigativity_ev	4.45
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	2.3329995287464658
OPENEYE_Name	[1-(1~{H}-imidazol-4-ylmethyl)-4-phenyl-pyrrol-3-yl]-phenyl-methanone
SMILES	c1ccc(cc1)c2cn(cc2C(=O)c3ccccc3)Cc4c[nH]cn4
Canonical_SMILES	O=C(c1cn(cc1c1ccccc1)Cc1c[nH]cn1)c1ccccc1
InChI	1/C21H17N3O/c25-21(17-9-5-2-6-10-17)20-14-24(12-18-11-22-15-23-18)13-19(20)16-7-3-1-4-8-16/h1-11,13-15H,12H2,(H,22,23)/f/h22H
InChI_3D	1S/C21H17N3O/c25-21(17-9-5-2-6-10-17)20-14-24(12-18-11-22-15-23-18)13-19(20)16-7-3-1-4-8-16/h1-11,13-15H,12H2,(H,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,13,21,11,12,14,15,17,19,16,18,20,23,22,24,25/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;;d7s8;d11s15;d9s10;d12s16;d13;s17s18;s19;d14s19;s13s14;s11s12s21;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s23;/rC:-2.2143,-3.0393,0;4.5826,-.4987,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;3.9981,.3128,0;4.1774,-1.4129,0;-2.0306,-1.314,0;-.6283,-2.3356,0;2.9983,.2089,0;3.1776,-1.5168,0;-.3065,.9518,0;1.3133,.9518,0;-.3114,4.1302,0;.9961,5.086,0;-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;-2.5087,-3.4434,0;5.0799,-.447,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;4.2027,.769,0;4.4714,-1.8174,0;-2.2347,-.8575,0;-.1313,-2.39,0;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	CHEMBL101897_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101897_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101897_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101897_t0.sdf