CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199963 (2542958)

Formula C₂₁H₁₉N₃O

MW 329.4

InChIKey MVMYJVGEUOSIIR-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 3.81126

PSA 71.05

MR 101.607

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.06228

PM7_Total_Energy_ev -3686.65647

PM7_Electronic_Energy_ev -25947.88557

PM7_Dipole_Debye 10.26132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.979

PM7_LUMO_Energy_ev -1.812

PM7_COSMO_Area_square_ang 392.02

PM7_COSMO_Volue_cubic_ang 420.8

PM7_Electron_Affinity_ev 1.812

PM7_Ionization_Energy_ev 7.979

PM7_Energy_Gap_ev 6.167

PM7_Global_Hardness_ev 3.0835

PM7_Global_Softness_ev 0.32430679422733905

PM7_Chemical_Potential_ev -4.8955

PM7_Electronigativity_ev 4.8955

PM7_Back_Donation_Energy_ev -0.770875

PM7_Electrophilicity_ev 3.886155383492784

OPENEYE_Name 2-[(2~{E},4~{E})-5-[6-[2-hydroxyethyl(methyl)amino]-2-naphthyl]penta-2,4-dienylidene]propanedinitrile

SMILES C(#N)C(=CC=CC=Cc1ccc2cc(ccc2c1)N(C)CCO)C#N

Canonical_SMILES OCCN(c1ccc2c(c1)ccc(c2)/C=C/C=C/C=C(C#N)C#N)C

InChI 1/C21H19N3O/c1-24(11-12-25)21-10-9-19-13-17(7-8-20(19)14-21)5-3-2-4-6-18(15-22)16-23/h2-10,13-14,25H,11-12H2,1H3

InChI_3D 1S/C21H19N3O/c1-24(11-12-25)21-10-9-19-13-17(7-8-20(19)14-21)5-3-2-4-6-18(15-22)16-23/h2-10,13-14,25H,11-12H2,1H3/b4-2+,5-3+

AuxInfo 1/0/N:19,15,14,16,13,17,5,3,4,6,20,21,7,8,1,2,11,18,9,10,12,22,23,24,25/E:(15,16)(22,23)/rA:44cCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;;;s4s7;s3s8d9;s5d7;s6d8;s11;w13;s14;w15;s16;s1s2d17;;;s20;t1;t2;s12s19s20;s21;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s21;s21;s25;/rC:-1.7249,-5.0025,0;-3.457,-5.0049,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-.8653,-.5012,0;-.8639,-1.5012,0;-1.7292,-2.0025,0;-1.7278,-3.0025,0;-2.5931,-3.5037,0;-2.5917,-4.5037,0;5.2056,1.0084,0;4.3391,2.5081,0;4.3389,3.5081,0;-.8582,-5.5012,0;-4.3223,-5.5061,0;4.3394,1.5081,0;4.3386,4.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-1.2987,-.2518,0;-.4305,-1.7506,0;-2.1626,-1.7531,0;-1.2944,-3.2518,0;-3.0265,-3.2543,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;3.8391,2.508,0;4.8391,2.5083,0;4.8389,3.5083,0;3.8389,3.508,0;4.7715,4.7582,0;

Duplicates CHEMBL5199963

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199963.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199963.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199963.sdf

Formula	C₂₁H₁₉N₃O
MW	329.4
InChIKey	MVMYJVGEUOSIIR-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	3.81126
PSA	71.05
MR	101.607
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.06228
PM7_Total_Energy_ev	-3686.65647
PM7_Electronic_Energy_ev	-25947.88557
PM7_Dipole_Debye	10.26132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.979
PM7_LUMO_Energy_ev	-1.812
PM7_COSMO_Area_square_ang	392.02
PM7_COSMO_Volue_cubic_ang	420.8
PM7_Electron_Affinity_ev	1.812
PM7_Ionization_Energy_ev	7.979
PM7_Energy_Gap_ev	6.167
PM7_Global_Hardness_ev	3.0835
PM7_Global_Softness_ev	0.32430679422733905
PM7_Chemical_Potential_ev	-4.8955
PM7_Electronigativity_ev	4.8955
PM7_Back_Donation_Energy_ev	-0.770875
PM7_Electrophilicity_ev	3.886155383492784
OPENEYE_Name	2-[(2~{E},4~{E})-5-[6-[2-hydroxyethyl(methyl)amino]-2-naphthyl]penta-2,4-dienylidene]propanedinitrile
SMILES	C(#N)C(=CC=CC=Cc1ccc2cc(ccc2c1)N(C)CCO)C#N
Canonical_SMILES	OCCN(c1ccc2c(c1)ccc(c2)/C=C/C=C/C=C(C#N)C#N)C
InChI	1/C21H19N3O/c1-24(11-12-25)21-10-9-19-13-17(7-8-20(19)14-21)5-3-2-4-6-18(15-22)16-23/h2-10,13-14,25H,11-12H2,1H3
InChI_3D	1S/C21H19N3O/c1-24(11-12-25)21-10-9-19-13-17(7-8-20(19)14-21)5-3-2-4-6-18(15-22)16-23/h2-10,13-14,25H,11-12H2,1H3/b4-2+,5-3+
AuxInfo	1/0/N:19,15,14,16,13,17,5,3,4,6,20,21,7,8,1,2,11,18,9,10,12,22,23,24,25/E:(15,16)(22,23)/rA:44cCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;;;s4s7;s3s8d9;s5d7;s6d8;s11;w13;s14;w15;s16;s1s2d17;;;s20;t1;t2;s12s19s20;s21;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s21;s21;s25;/rC:-1.7249,-5.0025,0;-3.457,-5.0049,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-.8653,-.5012,0;-.8639,-1.5012,0;-1.7292,-2.0025,0;-1.7278,-3.0025,0;-2.5931,-3.5037,0;-2.5917,-4.5037,0;5.2056,1.0084,0;4.3391,2.5081,0;4.3389,3.5081,0;-.8582,-5.5012,0;-4.3223,-5.5061,0;4.3394,1.5081,0;4.3386,4.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-1.2987,-.2518,0;-.4305,-1.7506,0;-2.1626,-1.7531,0;-1.2944,-3.2518,0;-3.0265,-3.2543,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;3.8391,2.508,0;4.8391,2.5083,0;4.8389,3.5083,0;3.8389,3.508,0;4.7715,4.7582,0;
Duplicates	CHEMBL5199963
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199963.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199963.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199963.sdf