CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194284 (107551)

Formula C₁₇H₁₇N₃O₂

MW 295.34

InChIKey KPGKDRAVHHIWHR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 2.7262

PSA 52.48

MR 91.7332

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.37094

PM7_Total_Energy_ev -3464.77096

PM7_Electronic_Energy_ev -25428.36144

PM7_Dipole_Debye 3.84592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.881

PM7_LUMO_Energy_ev -0.311

PM7_COSMO_Area_square_ang 310.1

PM7_COSMO_Volue_cubic_ang 348.87

PM7_Electron_Affinity_ev 0.311

PM7_Ionization_Energy_ev 7.881

PM7_Energy_Gap_ev 7.57

PM7_Global_Hardness_ev 3.785

PM7_Global_Softness_ev 0.26420079260237783

PM7_Chemical_Potential_ev -4.096

PM7_Electronigativity_ev 4.096

PM7_Back_Donation_Energy_ev -0.94625

PM7_Electrophilicity_ev 2.2162768824306474

OPENEYE_Name 2-furyl-[4-(1~{H}-indol-4-yl)piperazin-1-yl]methanone

SMILES c1cc2c(cc[nH]2)c(c1)N3CCN(CC3)C(=O)c4ccco4

Canonical_SMILES O=C(c1ccco1)N1CCN(CC1)c1cccc2c1cc[nH]2

InChI 1/C17H17N3O2/c21-17(16-5-2-12-22-16)20-10-8-19(9-11-20)15-4-1-3-14-13(15)6-7-18-14/h1-7,12,18H,8-11H2

InChI_3D 1S/C17H17N3O2/c21-17(16-5-2-12-22-16)20-10-8-19(9-11-20)15-4-1-3-14-13(15)6-7-18-14/h1-7,12,18H,8-11H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,14,15,16,17,8,9,10,11,12,13,18,19,20,21,22/E:(8,9)(10,11)/rA:39nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;;d6;d2;s6;s3d9;d4s9;d5;s12;;;s14;s15;s7s10;s11s14s15;s13s16s17;d13;s8s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:0,1.0058,0;-1.086,-6.2126,0;.868,1.5138,0;;-.1066,-6.0035,0;2.6938,-.3125,0;3.2858,.5023,0;-1.5845,-5.3457,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;-.0004,-5.0075,0;.8659,-4.508,0;1.7346,-1.9959,0;-.0002,-1.9949,0;1.7341,-3.001,0;-.0007,-3,0;2.6938,1.3169,0;.8675,-1.4978,0;.8664,-3.508,0;1.7317,-5.0085,0;-.9183,-4.5994,0;-.4337,1.2545,0;-1.2896,-6.6692,0;.868,2.0138,0;-.4327,-.2506,0;.2649,-6.3382,0;2.8483,-.788,0;3.7858,.5023,0;-2.0818,-5.2941,0;1.905,-1.5258,0;2.2271,-2.0825,0;-.4927,-2.0811,0;-.1701,-1.5247,0;2.2264,-2.9134,0;1.9067,-3.4702,0;-.1738,-3.4691,0;-.4929,-2.912,0;2.8483,1.7924,0;

Duplicates ChEBI194284

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194284.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194284.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194284.sdf

Formula	C₁₇H₁₇N₃O₂
MW	295.34
InChIKey	KPGKDRAVHHIWHR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	2.7262
PSA	52.48
MR	91.7332
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.37094
PM7_Total_Energy_ev	-3464.77096
PM7_Electronic_Energy_ev	-25428.36144
PM7_Dipole_Debye	3.84592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.881
PM7_LUMO_Energy_ev	-0.311
PM7_COSMO_Area_square_ang	310.1
PM7_COSMO_Volue_cubic_ang	348.87
PM7_Electron_Affinity_ev	0.311
PM7_Ionization_Energy_ev	7.881
PM7_Energy_Gap_ev	7.57
PM7_Global_Hardness_ev	3.785
PM7_Global_Softness_ev	0.26420079260237783
PM7_Chemical_Potential_ev	-4.096
PM7_Electronigativity_ev	4.096
PM7_Back_Donation_Energy_ev	-0.94625
PM7_Electrophilicity_ev	2.2162768824306474
OPENEYE_Name	2-furyl-[4-(1~{H}-indol-4-yl)piperazin-1-yl]methanone
SMILES	c1cc2c(cc[nH]2)c(c1)N3CCN(CC3)C(=O)c4ccco4
Canonical_SMILES	O=C(c1ccco1)N1CCN(CC1)c1cccc2c1cc[nH]2
InChI	1/C17H17N3O2/c21-17(16-5-2-12-22-16)20-10-8-19(9-11-20)15-4-1-3-14-13(15)6-7-18-14/h1-7,12,18H,8-11H2
InChI_3D	1S/C17H17N3O2/c21-17(16-5-2-12-22-16)20-10-8-19(9-11-20)15-4-1-3-14-13(15)6-7-18-14/h1-7,12,18H,8-11H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,14,15,16,17,8,9,10,11,12,13,18,19,20,21,22/E:(8,9)(10,11)/rA:39nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;;d6;d2;s6;s3d9;d4s9;d5;s12;;;s14;s15;s7s10;s11s14s15;s13s16s17;d13;s8s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:0,1.0058,0;-1.086,-6.2126,0;.868,1.5138,0;;-.1066,-6.0035,0;2.6938,-.3125,0;3.2858,.5023,0;-1.5845,-5.3457,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;-.0004,-5.0075,0;.8659,-4.508,0;1.7346,-1.9959,0;-.0002,-1.9949,0;1.7341,-3.001,0;-.0007,-3,0;2.6938,1.3169,0;.8675,-1.4978,0;.8664,-3.508,0;1.7317,-5.0085,0;-.9183,-4.5994,0;-.4337,1.2545,0;-1.2896,-6.6692,0;.868,2.0138,0;-.4327,-.2506,0;.2649,-6.3382,0;2.8483,-.788,0;3.7858,.5023,0;-2.0818,-5.2941,0;1.905,-1.5258,0;2.2271,-2.0825,0;-.4927,-2.0811,0;-.1701,-1.5247,0;2.2264,-2.9134,0;1.9067,-3.4702,0;-.1738,-3.4691,0;-.4929,-2.912,0;2.8483,1.7924,0;
Duplicates	ChEBI194284
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194284.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194284.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194284.sdf