CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190933 (2533198)

Formula C₂₄H₁₅N₃O₃

MW 393.4

InChIKey JNRQJBKOMNNIRT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 4.5334

PSA 66.24

MR 112.309

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.74986

PM7_Total_Energy_ev -4591.71053

PM7_Electronic_Energy_ev -38525.30121

PM7_Dipole_Debye 3.49926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -0.854

PM7_COSMO_Area_square_ang 369.88

PM7_COSMO_Volue_cubic_ang 437.74

PM7_Electron_Affinity_ev 0.854

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 7.704

PM7_Global_Hardness_ev 3.852

PM7_Global_Softness_ev 0.25960539979231567

PM7_Chemical_Potential_ev -4.706

PM7_Electronigativity_ev 4.706

PM7_Back_Donation_Energy_ev -0.963

PM7_Electrophilicity_ev 2.8746671858774664

OPENEYE_Name 1,3-benzodioxol-5-yl-(9-pyrimidin-2-ylcarbazol-1-yl)methanone

SMILES c1ccc2c(c1)c3cccc(c3n2c4ncccn4)C(=O)c5ccc6c(c5)OCO6

Canonical_SMILES O=C(c1cccc2c1n(c1ncccn1)c1c2cccc1)c1ccc2c(c1)OCO2

InChI 1/C24H15N3O3/c28-23(15-9-10-20-21(13-15)30-14-29-20)18-7-3-6-17-16-5-1-2-8-19(16)27(22(17)18)24-25-11-4-12-26-24/h1-13H,14H2

InChI_3D 1S/C24H15N3O3/c28-23(15-9-10-20-21(13-15)30-14-29-20)18-7-3-6-17-16-5-1-2-8-19(16)27(22(17)18)24-25-11-4-12-26-24/h1-13H,14H2

AuxInfo 1/0/N:1,2,3,10,4,5,6,8,7,9,12,13,11,24,16,14,15,17,18,20,21,19,23,22,25,26,27,28,29,30/E:(11,12)(25,26)/rA:45nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;s2;d7;;;d10;s10;d4;s5s14;s7d11;d6;d8s14;d15s17;s9;s11d20;;s16s17;;s12d22;d13s22;s18s19s22;d23;s20s24;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;/rC:.3065,-.9587,0;;4.6229,-.9863,0;1.2916,-1.175,0;3.631,-1.1862,0;4.9434,-.0258,0;6.6195,2.9908,0;.6786,.7423,0;7.6036,3.1979,0;2.4526,4.8769,0;6.9669,1.2897,0;3.3252,4.3781,0;1.5901,4.3708,0;1.9631,-.4291,0;2.9631,-.4326,0;6.3011,2.0367,0;4.2719,.7349,0;1.6566,.5296,0;3.2835,.528,0;8.2662,2.4414,0;7.9475,1.486,0;2.4642,2.872,0;4.5871,1.6839,0;9.577,1.4732,0;3.3353,3.3732,0;1.5916,3.3708,0;2.4666,1.122,0;3.9227,2.4314,0;9.2732,2.4333,0;8.7575,.8876,0;-.0302,-1.3284,0;-.4884,.107,0;4.954,-1.3609,0;1.4445,-1.651,0;3.4721,-1.6603,0;5.4334,.0738,0;6.2867,3.364,0;.527,1.2188,0;7.7618,3.6722,0;2.4498,5.3769,0;6.8084,.8155,0;3.7564,4.6312,0;1.156,4.619,0;10.0353,1.673,0;9.8236,1.0382,0;

Duplicates CHEMBL5190933

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190933.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190933.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190933.sdf

Formula	C₂₄H₁₅N₃O₃
MW	393.4
InChIKey	JNRQJBKOMNNIRT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	4.5334
PSA	66.24
MR	112.309
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.74986
PM7_Total_Energy_ev	-4591.71053
PM7_Electronic_Energy_ev	-38525.30121
PM7_Dipole_Debye	3.49926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-0.854
PM7_COSMO_Area_square_ang	369.88
PM7_COSMO_Volue_cubic_ang	437.74
PM7_Electron_Affinity_ev	0.854
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	7.704
PM7_Global_Hardness_ev	3.852
PM7_Global_Softness_ev	0.25960539979231567
PM7_Chemical_Potential_ev	-4.706
PM7_Electronigativity_ev	4.706
PM7_Back_Donation_Energy_ev	-0.963
PM7_Electrophilicity_ev	2.8746671858774664
OPENEYE_Name	1,3-benzodioxol-5-yl-(9-pyrimidin-2-ylcarbazol-1-yl)methanone
SMILES	c1ccc2c(c1)c3cccc(c3n2c4ncccn4)C(=O)c5ccc6c(c5)OCO6
Canonical_SMILES	O=C(c1cccc2c1n(c1ncccn1)c1c2cccc1)c1ccc2c(c1)OCO2
InChI	1/C24H15N3O3/c28-23(15-9-10-20-21(13-15)30-14-29-20)18-7-3-6-17-16-5-1-2-8-19(16)27(22(17)18)24-25-11-4-12-26-24/h1-13H,14H2
InChI_3D	1S/C24H15N3O3/c28-23(15-9-10-20-21(13-15)30-14-29-20)18-7-3-6-17-16-5-1-2-8-19(16)27(22(17)18)24-25-11-4-12-26-24/h1-13H,14H2
AuxInfo	1/0/N:1,2,3,10,4,5,6,8,7,9,12,13,11,24,16,14,15,17,18,20,21,19,23,22,25,26,27,28,29,30/E:(11,12)(25,26)/rA:45nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;s2;d7;;;d10;s10;d4;s5s14;s7d11;d6;d8s14;d15s17;s9;s11d20;;s16s17;;s12d22;d13s22;s18s19s22;d23;s20s24;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;/rC:.3065,-.9587,0;;4.6229,-.9863,0;1.2916,-1.175,0;3.631,-1.1862,0;4.9434,-.0258,0;6.6195,2.9908,0;.6786,.7423,0;7.6036,3.1979,0;2.4526,4.8769,0;6.9669,1.2897,0;3.3252,4.3781,0;1.5901,4.3708,0;1.9631,-.4291,0;2.9631,-.4326,0;6.3011,2.0367,0;4.2719,.7349,0;1.6566,.5296,0;3.2835,.528,0;8.2662,2.4414,0;7.9475,1.486,0;2.4642,2.872,0;4.5871,1.6839,0;9.577,1.4732,0;3.3353,3.3732,0;1.5916,3.3708,0;2.4666,1.122,0;3.9227,2.4314,0;9.2732,2.4333,0;8.7575,.8876,0;-.0302,-1.3284,0;-.4884,.107,0;4.954,-1.3609,0;1.4445,-1.651,0;3.4721,-1.6603,0;5.4334,.0738,0;6.2867,3.364,0;.527,1.2188,0;7.7618,3.6722,0;2.4498,5.3769,0;6.8084,.8155,0;3.7564,4.6312,0;1.156,4.619,0;10.0353,1.673,0;9.8236,1.0382,0;
Duplicates	CHEMBL5190933
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190933.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190933.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190933.sdf