CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190875 (2533135)

Formula C₁₇H₁₇N₃O

MW 279.34

InChIKey GRWVCTVEMNWZAC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 2.9531

PSA 50.27

MR 88.5827

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.34924

PM7_Total_Energy_ev -3170.31362

PM7_Electronic_Energy_ev -23212.30899

PM7_Dipole_Debye 2.05612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.607

PM7_LUMO_Energy_ev -1.034

PM7_COSMO_Area_square_ang 305.6

PM7_COSMO_Volue_cubic_ang 338.56

PM7_Electron_Affinity_ev 1.034

PM7_Ionization_Energy_ev 8.607

PM7_Energy_Gap_ev 7.573

PM7_Global_Hardness_ev 3.7865

PM7_Global_Softness_ev 0.264096130991681

PM7_Chemical_Potential_ev -4.8205

PM7_Electronigativity_ev 4.8205

PM7_Back_Donation_Energy_ev -0.946625

PM7_Electrophilicity_ev 3.0684299815132707

OPENEYE_Name (4~{R})-4-isopropyl-2-(9~{H}-pyrido[3,4-b]indol-1-yl)-4,5-dihydrooxazole

SMILES c1ccc2c(c1)c3ccnc(c3[nH]2)C4=NC(CO4)C(C)C

Canonical_SMILES CC([C@@H]1COC(=N1)c1nccc2c1[nH]c1c2cccc1)C

InChI 1/C17H17N3O/c1-10(2)14-9-21-17(20-14)16-15-12(7-8-18-16)11-5-3-4-6-13(11)19-15/h3-8,10,14,19H,9H2,1-2H3

InChI_3D 1S/C17H17N3O/c1-10(2)14-9-21-17(20-14)16-15-12(7-8-18-16)11-5-3-4-6-13(11)19-15/h3-8,10,14,19H,9H2,1-2H3/t14-/m0/s1

AuxInfo 1/0/N:15,16,1,2,3,4,5,6,13,17,7,8,9,14,10,11,12,18,20,19,21/E:(1,2)/rA:38cCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5s7;d4s7;d8;s10;s11;;s13;;;s14s15s16;s6d11;d12s14;s9s10;s12s13;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s20;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;4.2571,2.6558,0;5.2064,3.968,0;4.2555,4.2776,0;2.24,4.2843,0;1.8724,5.6499,0;2.739,5.1509,0;4.6201,.9615,0;3.6685,3.4663,0;2.1552,2.0893,0;5.2118,2.9677,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.6438,-.3705,0;5.3097,4.4572,0;5.7038,3.9174,0;4.4588,4.7344,0;2.6733,4.0348,0;1.8067,4.5338,0;1.9905,3.851,0;1.6229,5.2166,0;2.1219,6.0832,0;1.4391,5.8994,0;2.9885,5.5842,0;2.1548,2.5893,0;

Duplicates CHEMBL5190875

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190875.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190875.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190875.sdf

Formula	C₁₇H₁₇N₃O
MW	279.34
InChIKey	GRWVCTVEMNWZAC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	2.9531
PSA	50.27
MR	88.5827
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.34924
PM7_Total_Energy_ev	-3170.31362
PM7_Electronic_Energy_ev	-23212.30899
PM7_Dipole_Debye	2.05612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.607
PM7_LUMO_Energy_ev	-1.034
PM7_COSMO_Area_square_ang	305.6
PM7_COSMO_Volue_cubic_ang	338.56
PM7_Electron_Affinity_ev	1.034
PM7_Ionization_Energy_ev	8.607
PM7_Energy_Gap_ev	7.573
PM7_Global_Hardness_ev	3.7865
PM7_Global_Softness_ev	0.264096130991681
PM7_Chemical_Potential_ev	-4.8205
PM7_Electronigativity_ev	4.8205
PM7_Back_Donation_Energy_ev	-0.946625
PM7_Electrophilicity_ev	3.0684299815132707
OPENEYE_Name	(4~{R})-4-isopropyl-2-(9~{H}-pyrido[3,4-b]indol-1-yl)-4,5-dihydrooxazole
SMILES	c1ccc2c(c1)c3ccnc(c3[nH]2)C4=NC(CO4)C(C)C
Canonical_SMILES	CC([C@@H]1COC(=N1)c1nccc2c1[nH]c1c2cccc1)C
InChI	1/C17H17N3O/c1-10(2)14-9-21-17(20-14)16-15-12(7-8-18-16)11-5-3-4-6-13(11)19-15/h3-8,10,14,19H,9H2,1-2H3
InChI_3D	1S/C17H17N3O/c1-10(2)14-9-21-17(20-14)16-15-12(7-8-18-16)11-5-3-4-6-13(11)19-15/h3-8,10,14,19H,9H2,1-2H3/t14-/m0/s1
AuxInfo	1/0/N:15,16,1,2,3,4,5,6,13,17,7,8,9,14,10,11,12,18,20,19,21/E:(1,2)/rA:38cCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5s7;d4s7;d8;s10;s11;;s13;;;s14s15s16;s6d11;d12s14;s9s10;s12s13;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s20;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;4.2571,2.6558,0;5.2064,3.968,0;4.2555,4.2776,0;2.24,4.2843,0;1.8724,5.6499,0;2.739,5.1509,0;4.6201,.9615,0;3.6685,3.4663,0;2.1552,2.0893,0;5.2118,2.9677,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.6438,-.3705,0;5.3097,4.4572,0;5.7038,3.9174,0;4.4588,4.7344,0;2.6733,4.0348,0;1.8067,4.5338,0;1.9905,3.851,0;1.6229,5.2166,0;2.1219,6.0832,0;1.4391,5.8994,0;2.9885,5.5842,0;2.1548,2.5893,0;
Duplicates	CHEMBL5190875
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190875.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190875.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190875.sdf