CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195168 (2537851)

Formula C₂₄H₁₇N₃O₂

MW 379.42

InChIKey LONRVUSOKWZTMC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

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 4.7

logP 4.8133

PSA 57.01

MR 112.738

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.26941

PM7_Total_Energy_ev -4323.81106

PM7_Electronic_Energy_ev -37153.1508

PM7_Dipole_Debye 2.98119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.518

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 367.25

PM7_COSMO_Volue_cubic_ang 441.41

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 8.518

PM7_Energy_Gap_ev 7.724

PM7_Global_Hardness_ev 3.862

PM7_Global_Softness_ev 0.2589331952356292

PM7_Chemical_Potential_ev -4.656

PM7_Electronigativity_ev 4.656

PM7_Back_Donation_Energy_ev -0.9655

PM7_Electrophilicity_ev 2.8066204039357845

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

SMILES c1ccc2c(c1)c3cccc(c3n2c4ncccn4)C(=O)c5ccccc5OC

Canonical_SMILES COc1ccccc1C(=O)c1cccc2c1n(c1ncccn1)c1c2cccc1

InChI 1/C24H17N3O2/c1-29-21-13-5-3-9-18(21)23(28)19-11-6-10-17-16-8-2-4-12-20(16)27(22(17)19)24-25-14-7-15-26-24/h2-15H,1H3

InChI_3D 1S/C24H17N3O2/c1-29-21-13-5-3-9-18(21)23(28)19-11-6-10-17-16-8-2-4-12-20(16)27(22(17)19)24-25-14-7-15-26-24/h2-15H,1H3

AuxInfo 1/0/N:24,1,2,3,4,5,12,6,8,7,9,10,11,13,14,15,16,18,17,19,21,20,23,22,25,26,27,28,29/E:(14,15)(25,26)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;d5;s2;s5;s3;s4;;d12;s12;d6;s7s15;d9;d8;d10s15;d16s17;d11s18;;s17s18;;s13d22;d14s22;s19s20s22;d23;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;/rC:.3065,-.9587,0;7.9462,1.4849,0;;8.2669,2.4321,0;4.6229,-.9863,0;1.2916,-1.175,0;3.631,-1.1862,0;6.9667,1.2834,0;4.9434,-.0258,0;.6786,.7423,0;7.6014,3.1855,0;2.4526,4.8769,0;3.3252,4.3781,0;1.5901,4.3708,0;1.9631,-.4291,0;2.9631,-.4326,0;4.2719,.7349,0;6.3011,2.0367,0;1.6566,.5296,0;3.2835,.528,0;6.6151,2.9916,0;2.4642,2.872,0;4.5871,1.6839,0;6.271,4.6891,0;3.3353,3.3732,0;1.5916,3.3708,0;2.4666,1.122,0;3.9227,2.4314,0;5.953,3.741,0;-.0302,-1.3284,0;8.2772,1.1102,0;-.4884,.107,0;8.7571,2.5308,0;4.954,-1.3609,0;1.4445,-1.651,0;3.4721,-1.6603,0;6.8084,.8091,0;5.4334,.0738,0;.527,1.2188,0;7.7617,3.659,0;2.4498,5.3769,0;3.7564,4.6312,0;1.156,4.619,0;6.745,4.5301,0;5.7969,4.8481,0;6.4299,5.1631,0;

Duplicates CHEMBL5195168

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195168.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195168.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195168.sdf

Formula	C₂₄H₁₇N₃O₂
MW	379.42
InChIKey	LONRVUSOKWZTMC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
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	4.7
logP	4.8133
PSA	57.01
MR	112.738
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.26941
PM7_Total_Energy_ev	-4323.81106
PM7_Electronic_Energy_ev	-37153.1508
PM7_Dipole_Debye	2.98119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.518
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	367.25
PM7_COSMO_Volue_cubic_ang	441.41
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	8.518
PM7_Energy_Gap_ev	7.724
PM7_Global_Hardness_ev	3.862
PM7_Global_Softness_ev	0.2589331952356292
PM7_Chemical_Potential_ev	-4.656
PM7_Electronigativity_ev	4.656
PM7_Back_Donation_Energy_ev	-0.9655
PM7_Electrophilicity_ev	2.8066204039357845
OPENEYE_Name	(2-methoxyphenyl)-(9-pyrimidin-2-ylcarbazol-1-yl)methanone
SMILES	c1ccc2c(c1)c3cccc(c3n2c4ncccn4)C(=O)c5ccccc5OC
Canonical_SMILES	COc1ccccc1C(=O)c1cccc2c1n(c1ncccn1)c1c2cccc1
InChI	1/C24H17N3O2/c1-29-21-13-5-3-9-18(21)23(28)19-11-6-10-17-16-8-2-4-12-20(16)27(22(17)19)24-25-14-7-15-26-24/h2-15H,1H3
InChI_3D	1S/C24H17N3O2/c1-29-21-13-5-3-9-18(21)23(28)19-11-6-10-17-16-8-2-4-12-20(16)27(22(17)19)24-25-14-7-15-26-24/h2-15H,1H3
AuxInfo	1/0/N:24,1,2,3,4,5,12,6,8,7,9,10,11,13,14,15,16,18,17,19,21,20,23,22,25,26,27,28,29/E:(14,15)(25,26)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;d5;s2;s5;s3;s4;;d12;s12;d6;s7s15;d9;d8;d10s15;d16s17;d11s18;;s17s18;;s13d22;d14s22;s19s20s22;d23;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;/rC:.3065,-.9587,0;7.9462,1.4849,0;;8.2669,2.4321,0;4.6229,-.9863,0;1.2916,-1.175,0;3.631,-1.1862,0;6.9667,1.2834,0;4.9434,-.0258,0;.6786,.7423,0;7.6014,3.1855,0;2.4526,4.8769,0;3.3252,4.3781,0;1.5901,4.3708,0;1.9631,-.4291,0;2.9631,-.4326,0;4.2719,.7349,0;6.3011,2.0367,0;1.6566,.5296,0;3.2835,.528,0;6.6151,2.9916,0;2.4642,2.872,0;4.5871,1.6839,0;6.271,4.6891,0;3.3353,3.3732,0;1.5916,3.3708,0;2.4666,1.122,0;3.9227,2.4314,0;5.953,3.741,0;-.0302,-1.3284,0;8.2772,1.1102,0;-.4884,.107,0;8.7571,2.5308,0;4.954,-1.3609,0;1.4445,-1.651,0;3.4721,-1.6603,0;6.8084,.8091,0;5.4334,.0738,0;.527,1.2188,0;7.7617,3.659,0;2.4498,5.3769,0;3.7564,4.6312,0;1.156,4.619,0;6.745,4.5301,0;5.7969,4.8481,0;6.4299,5.1631,0;
Duplicates	CHEMBL5195168
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195168.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195168.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195168.sdf