CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198362 (2541283)

Formula C₂₁H₁₃N₃O₂

MW 339.35

InChIKey MFJGHVCPAWLNOA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 4.3977

PSA 60.92

MR 98.5115

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.74041

PM7_Total_Energy_ev -3900.86114

PM7_Electronic_Energy_ev -30892.81231

PM7_Dipole_Debye 3.57798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.504

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 330.22

PM7_COSMO_Volue_cubic_ang 386.45

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 8.504

PM7_Energy_Gap_ev 7.699

PM7_Global_Hardness_ev 3.8495

PM7_Global_Softness_ev 0.25977399662293804

PM7_Chemical_Potential_ev -4.6545

PM7_Electronigativity_ev 4.6545

PM7_Back_Donation_Energy_ev -0.962375

PM7_Electrophilicity_ev 2.8139200220807896

OPENEYE_Name 2-furyl-(9-pyrimidin-2-ylcarbazol-1-yl)methanone

SMILES c1ccc2c(c1)c3cccc(c3n2c4ncccn4)C(=O)c5ccco5

Canonical_SMILES O=C(c1cccc2c1n(c1ncccn1)c1c2cccc1)c1ccco1

InChI 1/C21H13N3O2/c25-20(18-10-4-13-26-18)16-8-3-7-15-14-6-1-2-9-17(14)24(19(15)16)21-22-11-5-12-23-21/h1-13H

InChI_3D 1S/C21H13N3O2/c25-20(18-10-4-13-26-18)16-8-3-7-15-14-6-1-2-9-17(14)24(19(15)16)21-22-11-5-12-23-21/h1-13H

AuxInfo 1/0/N:1,2,3,4,10,5,6,7,8,9,11,12,13,14,15,16,17,19,18,21,20,22,23,24,25,26/E:(11,12)(22,23)/rA:39nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;;;s1;d3;s3;s2;s4;;d10;s10;d4;d5;s6s14;d7;d8s14;d15s16;d9;;s16s19;s11d20;d12s20;s17s18s20;d21;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;/rC:.3065,-.9587,0;;4.6229,-.9863,0;7.1784,1.7052,0;1.2916,-1.175,0;3.631,-1.1862,0;4.9434,-.0258,0;.6786,.7423,0;6.3072,1.2113,0;2.4526,4.8769,0;3.3252,4.3781,0;1.5901,4.3708,0;6.9756,2.6844,0;1.9631,-.4291,0;2.9631,-.4326,0;4.2719,.7349,0;1.6566,.5296,0;3.2835,.528,0;5.5665,1.8855,0;2.4642,2.872,0;4.5871,1.6839,0;3.3353,3.3732,0;1.5916,3.3708,0;2.4666,1.122,0;3.9227,2.4314,0;5.982,2.8002,0;-.0302,-1.3284,0;-.4884,.107,0;4.954,-1.3609,0;7.6338,1.4988,0;1.4445,-1.651,0;3.4721,-1.6603,0;5.4334,.0738,0;.527,1.2188,0;6.2516,.7144,0;2.4498,5.3769,0;3.7564,4.6312,0;1.156,4.619,0;7.3133,3.0531,0;

Duplicates CHEMBL5198362

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198362.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198362.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198362.sdf

Formula	C₂₁H₁₃N₃O₂
MW	339.35
InChIKey	MFJGHVCPAWLNOA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	4.3977
PSA	60.92
MR	98.5115
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.74041
PM7_Total_Energy_ev	-3900.86114
PM7_Electronic_Energy_ev	-30892.81231
PM7_Dipole_Debye	3.57798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.504
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	330.22
PM7_COSMO_Volue_cubic_ang	386.45
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	8.504
PM7_Energy_Gap_ev	7.699
PM7_Global_Hardness_ev	3.8495
PM7_Global_Softness_ev	0.25977399662293804
PM7_Chemical_Potential_ev	-4.6545
PM7_Electronigativity_ev	4.6545
PM7_Back_Donation_Energy_ev	-0.962375
PM7_Electrophilicity_ev	2.8139200220807896
OPENEYE_Name	2-furyl-(9-pyrimidin-2-ylcarbazol-1-yl)methanone
SMILES	c1ccc2c(c1)c3cccc(c3n2c4ncccn4)C(=O)c5ccco5
Canonical_SMILES	O=C(c1cccc2c1n(c1ncccn1)c1c2cccc1)c1ccco1
InChI	1/C21H13N3O2/c25-20(18-10-4-13-26-18)16-8-3-7-15-14-6-1-2-9-17(14)24(19(15)16)21-22-11-5-12-23-21/h1-13H
InChI_3D	1S/C21H13N3O2/c25-20(18-10-4-13-26-18)16-8-3-7-15-14-6-1-2-9-17(14)24(19(15)16)21-22-11-5-12-23-21/h1-13H
AuxInfo	1/0/N:1,2,3,4,10,5,6,7,8,9,11,12,13,14,15,16,17,19,18,21,20,22,23,24,25,26/E:(11,12)(22,23)/rA:39nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;;;s1;d3;s3;s2;s4;;d10;s10;d4;d5;s6s14;d7;d8s14;d15s16;d9;;s16s19;s11d20;d12s20;s17s18s20;d21;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;/rC:.3065,-.9587,0;;4.6229,-.9863,0;7.1784,1.7052,0;1.2916,-1.175,0;3.631,-1.1862,0;4.9434,-.0258,0;.6786,.7423,0;6.3072,1.2113,0;2.4526,4.8769,0;3.3252,4.3781,0;1.5901,4.3708,0;6.9756,2.6844,0;1.9631,-.4291,0;2.9631,-.4326,0;4.2719,.7349,0;1.6566,.5296,0;3.2835,.528,0;5.5665,1.8855,0;2.4642,2.872,0;4.5871,1.6839,0;3.3353,3.3732,0;1.5916,3.3708,0;2.4666,1.122,0;3.9227,2.4314,0;5.982,2.8002,0;-.0302,-1.3284,0;-.4884,.107,0;4.954,-1.3609,0;7.6338,1.4988,0;1.4445,-1.651,0;3.4721,-1.6603,0;5.4334,.0738,0;.527,1.2188,0;6.2516,.7144,0;2.4498,5.3769,0;3.7564,4.6312,0;1.156,4.619,0;7.3133,3.0531,0;
Duplicates	CHEMBL5198362
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198362.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198362.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198362.sdf