CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192752_p0 (2535181)

Formula C₂₀H₂₂N₄O

MW 334.42

InChIKey XXMRAUUBVWCCGO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.1709

PSA 52.23

MR 102.237

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.92333

PM7_Total_Energy_ev -3792.12891

PM7_Electronic_Energy_ev -29831.45363

PM7_Dipole_Debye 5.30934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -0.7

PM7_COSMO_Area_square_ang 371.52

PM7_COSMO_Volue_cubic_ang 415.43

PM7_Electron_Affinity_ev 0.7

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 7.925

PM7_Global_Hardness_ev 3.9625

PM7_Global_Softness_ev 0.25236593059936907

PM7_Chemical_Potential_ev -4.6625

PM7_Electronigativity_ev 4.6625

PM7_Back_Donation_Energy_ev -0.990625

PM7_Electrophilicity_ev 2.7430796529968453

OPENEYE_Name (~{E})-~{N}-[2-(dimethylamino)ethyl]-3-(1~{H}-indol-3-yl)-~{N}-(2-pyridyl)prop-2-enamide

SMILES c1ccc2c(c1)c(c[nH]2)C=CC(=O)N(c3ccccn3)CCN(C)C

Canonical_SMILES CN(CCN(c1ccccn1)C(=O)/C=C/c1c[nH]c2c1cccc2)C

InChI 1/C20H22N4O/c1-23(2)13-14-24(19-9-5-6-12-21-19)20(25)11-10-16-15-22-18-8-4-3-7-17(16)18/h3-12,15,22H,13-14H2,1-2H3

InChI_3D 1S/C20H22N4O/c1-23(2)13-14-24(19-9-5-6-12-21-19)20(25)11-10-16-15-22-18-8-4-3-7-17(16)18/h3-12,15,22H,13-14H2,1-2H3/b11-10+

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,7,14,15,8,20,19,9,11,10,12,13,16,21,22,24,23,25/E:(1,2)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d9s10;d6s10;d7;s11;w14;s15;;;;s19;d8s13;s9s12;s13s16s19;s17s18s20;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:;0,1.0058,0;-.6533,-4.0339,0;-.9679,-3.0847,0;.868,-.4978,0;.868,1.5138,0;.3248,-4.2419,0;-.2975,-2.3357,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.9953,-3.4929,0;3.0028,-1.2636,0;2.3336,-2.0067,0;2.6426,-2.9578,0;2.2312,-7.2972,0;3.8785,-6.762,0;2.2824,-4.6519,0;2.5913,-5.603,0;.6875,-2.536,0;2.6938,1.3169,0;1.9734,-3.7009,0;2.9003,-6.5541,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;-.9868,-4.4065,0;-1.4574,-2.9828,0;.8677,-.9978,0;.868,2.0138,0;.48,-4.7172,0;-.4547,-1.8611,0;3.7858,.5023,0;3.4918,-1.3676,0;1.8445,-1.9027,0;2.6027,-7.6318,0;1.8596,-6.9626,0;1.8966,-7.6688,0;3.7745,-7.2511,0;3.9824,-6.273,0;4.3675,-6.866,0;2.7579,-4.4975,0;1.8068,-4.8064,0;2.1158,-5.7575,0;3.0669,-5.4485,0;2.8483,1.7924,0;

Duplicates CHEMBL5192752_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192752_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192752_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192752_p0.sdf

Formula	C₂₀H₂₂N₄O
MW	334.42
InChIKey	XXMRAUUBVWCCGO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.1709
PSA	52.23
MR	102.237
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.92333
PM7_Total_Energy_ev	-3792.12891
PM7_Electronic_Energy_ev	-29831.45363
PM7_Dipole_Debye	5.30934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-0.7
PM7_COSMO_Area_square_ang	371.52
PM7_COSMO_Volue_cubic_ang	415.43
PM7_Electron_Affinity_ev	0.7
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	7.925
PM7_Global_Hardness_ev	3.9625
PM7_Global_Softness_ev	0.25236593059936907
PM7_Chemical_Potential_ev	-4.6625
PM7_Electronigativity_ev	4.6625
PM7_Back_Donation_Energy_ev	-0.990625
PM7_Electrophilicity_ev	2.7430796529968453
OPENEYE_Name	(~{E})-~{N}-[2-(dimethylamino)ethyl]-3-(1~{H}-indol-3-yl)-~{N}-(2-pyridyl)prop-2-enamide
SMILES	c1ccc2c(c1)c(c[nH]2)C=CC(=O)N(c3ccccn3)CCN(C)C
Canonical_SMILES	CN(CCN(c1ccccn1)C(=O)/C=C/c1c[nH]c2c1cccc2)C
InChI	1/C20H22N4O/c1-23(2)13-14-24(19-9-5-6-12-21-19)20(25)11-10-16-15-22-18-8-4-3-7-17(16)18/h3-12,15,22H,13-14H2,1-2H3
InChI_3D	1S/C20H22N4O/c1-23(2)13-14-24(19-9-5-6-12-21-19)20(25)11-10-16-15-22-18-8-4-3-7-17(16)18/h3-12,15,22H,13-14H2,1-2H3/b11-10+
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,7,14,15,8,20,19,9,11,10,12,13,16,21,22,24,23,25/E:(1,2)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d9s10;d6s10;d7;s11;w14;s15;;;;s19;d8s13;s9s12;s13s16s19;s17s18s20;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:;0,1.0058,0;-.6533,-4.0339,0;-.9679,-3.0847,0;.868,-.4978,0;.868,1.5138,0;.3248,-4.2419,0;-.2975,-2.3357,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.9953,-3.4929,0;3.0028,-1.2636,0;2.3336,-2.0067,0;2.6426,-2.9578,0;2.2312,-7.2972,0;3.8785,-6.762,0;2.2824,-4.6519,0;2.5913,-5.603,0;.6875,-2.536,0;2.6938,1.3169,0;1.9734,-3.7009,0;2.9003,-6.5541,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;-.9868,-4.4065,0;-1.4574,-2.9828,0;.8677,-.9978,0;.868,2.0138,0;.48,-4.7172,0;-.4547,-1.8611,0;3.7858,.5023,0;3.4918,-1.3676,0;1.8445,-1.9027,0;2.6027,-7.6318,0;1.8596,-6.9626,0;1.8966,-7.6688,0;3.7745,-7.2511,0;3.9824,-6.273,0;4.3675,-6.866,0;2.7579,-4.4975,0;1.8068,-4.8064,0;2.1158,-5.7575,0;3.0669,-5.4485,0;2.8483,1.7924,0;
Duplicates	CHEMBL5192752_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192752_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192752_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192752_p0.sdf