CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187643 (2529565)

Formula C₁₅H₁₇N₃O

MW 255.32

InChIKey MUKIIGVLQHTSFA-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

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 1.37

logP 2.7457

PSA 46.92

MR 78.3022

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.97511

PM7_Total_Energy_ev -2925.66461

PM7_Electronic_Energy_ev -20958.09852

PM7_Dipole_Debye 7.97739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -0.44

PM7_COSMO_Area_square_ang 278.16

PM7_COSMO_Volue_cubic_ang 316.05

PM7_Electron_Affinity_ev 0.44

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -4.7285

PM7_Electronigativity_ev 4.7285

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 2.606821994870001

OPENEYE_Name 1-isopropyl-2-(4-pyridyl)-6,7-dihydro-5~{H}-pyrrolo[3,2-c]pyridin-4-one

SMILES c1cnccc1c2cc3c(n2C(C)C)CCNC3=O

Canonical_SMILES O=C1NCCc2c1cc(n2C(C)C)c1ccncc1

InChI 1/C15H17N3O/c1-10(2)18-13-5-8-17-15(19)12(13)9-14(18)11-3-6-16-7-4-11/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,17,19)/f/h17H

InChI_3D 1S/C15H17N3O/c1-10(2)18-13-5-8-17-15(19)12(13)9-14(18)11-3-6-16-7-4-11/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,17,19)

AuxInfo 1/1/N:13,14,1,2,11,4,5,12,3,15,6,7,9,8,10,16,18,17,19/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;;d1;s2;s1d2;s3;d3s6;d7;s7;s9;s11;;;s13s14;s4d5;s8s9s15;s10s12;d10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s18;/rC:4.7832,.364,0;4.7834,-1.371,0;2.6938,-1.3184,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;1.736,-1.0071,0;3.2858,-.5036,0;1.736,0,0;.868,-1.5037,0;.868,.5079,0;;3.3119,2.2131,0;2.0518,1.5711,0;3.0029,1.262,0;6.2962,-.5034,0;2.6938,.311,0;0,-1.0058,0;.8674,-2.5037,0;4.5326,.7966,0;4.5327,-1.8037,0;2.8483,-1.7939,0;6.0371,.7978,0;6.0373,-1.8047,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;3.7874,2.0586,0;2.8364,2.3676,0;3.4664,2.6886,0;2.2063,2.0466,0;1.5763,1.7256,0;1.8973,1.0956,0;3.4784,1.1075,0;-.4327,-1.2564,0;

Duplicates CHEMBL5187643

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187643.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187643.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187643.sdf

Formula	C₁₅H₁₇N₃O
MW	255.32
InChIKey	MUKIIGVLQHTSFA-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
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	1.37
logP	2.7457
PSA	46.92
MR	78.3022
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.97511
PM7_Total_Energy_ev	-2925.66461
PM7_Electronic_Energy_ev	-20958.09852
PM7_Dipole_Debye	7.97739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-0.44
PM7_COSMO_Area_square_ang	278.16
PM7_COSMO_Volue_cubic_ang	316.05
PM7_Electron_Affinity_ev	0.44
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-4.7285
PM7_Electronigativity_ev	4.7285
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	2.606821994870001
OPENEYE_Name	1-isopropyl-2-(4-pyridyl)-6,7-dihydro-5~{H}-pyrrolo[3,2-c]pyridin-4-one
SMILES	c1cnccc1c2cc3c(n2C(C)C)CCNC3=O
Canonical_SMILES	O=C1NCCc2c1cc(n2C(C)C)c1ccncc1
InChI	1/C15H17N3O/c1-10(2)18-13-5-8-17-15(19)12(13)9-14(18)11-3-6-16-7-4-11/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,17,19)/f/h17H
InChI_3D	1S/C15H17N3O/c1-10(2)18-13-5-8-17-15(19)12(13)9-14(18)11-3-6-16-7-4-11/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,17,19)
AuxInfo	1/1/N:13,14,1,2,11,4,5,12,3,15,6,7,9,8,10,16,18,17,19/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;;d1;s2;s1d2;s3;d3s6;d7;s7;s9;s11;;;s13s14;s4d5;s8s9s15;s10s12;d10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s18;/rC:4.7832,.364,0;4.7834,-1.371,0;2.6938,-1.3184,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;1.736,-1.0071,0;3.2858,-.5036,0;1.736,0,0;.868,-1.5037,0;.868,.5079,0;;3.3119,2.2131,0;2.0518,1.5711,0;3.0029,1.262,0;6.2962,-.5034,0;2.6938,.311,0;0,-1.0058,0;.8674,-2.5037,0;4.5326,.7966,0;4.5327,-1.8037,0;2.8483,-1.7939,0;6.0371,.7978,0;6.0373,-1.8047,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;3.7874,2.0586,0;2.8364,2.3676,0;3.4664,2.6886,0;2.2063,2.0466,0;1.5763,1.7256,0;1.8973,1.0956,0;3.4784,1.1075,0;-.4327,-1.2564,0;
Duplicates	CHEMBL5187643
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187643.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187643.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187643.sdf