CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188130_p0_t0 (102493)

Formula C₁₉H₂₃N₃O₂

MW 325.41

InChIKey SGLOMINNEBLJFF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 2.9966

PSA 54.34

MR 99.6457

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.76268

PM7_Total_Energy_ev -3792.81026

PM7_Electronic_Energy_ev -30275.71397

PM7_Dipole_Debye 4.53275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.045

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 359.48

PM7_COSMO_Volue_cubic_ang 397.56

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 8.045

PM7_Energy_Gap_ev 7.28

PM7_Global_Hardness_ev 3.64

PM7_Global_Softness_ev 0.27472527472527475

PM7_Chemical_Potential_ev -4.405

PM7_Electronigativity_ev 4.405

PM7_Back_Donation_Energy_ev -0.91

PM7_Electrophilicity_ev 2.6653880494505495

OPENEYE_Name 1-methyl-3-(1-methylindol-3-yl)-4-(pentylamino)pyrrole-2,5-dione

SMILES c1ccc2c(c1)c(cn2C)C3=C(C(=O)N(C3=O)C)NCCCCC

Canonical_SMILES CCCCCNC1=C(C(=O)N(C1=O)C)c1cn(c2c1cccc2)C

InChI 1/C19H23N3O2/c1-4-5-8-11-20-17-16(18(23)22(3)19(17)24)14-12-21(2)15-10-7-6-9-13(14)15/h6-7,9-10,12,20H,4-5,8,11H2,1-3H3

InChI_3D 1S/C19H23N3O2/c1-4-5-8-11-20-17-16(18(23)22(3)19(17)24)14-12-21(2)15-10-7-6-9-13(14)15/h6-7,9-10,12,20H,4-5,8,11H2,1-3H3

AuxInfo 1/0/N:13,14,15,16,17,1,2,18,3,4,19,5,6,7,8,9,10,11,12,22,20,21,23,24/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;d9;s9;s10;;;;s13;s16;s17;s18;s5s8s14;s11s12s15;s10s19;d11;d12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.9548,-1.5743,0;2.416,-2.0733,0;3.9559,-2.5759,0;9.3314,-3.0211,0;3.0028,2.268,0;2.6884,-3.8356,0;8.4179,-2.6142,0;7.5044,-2.2073,0;6.5909,-1.8004,0;5.6774,-1.3936,0;2.6938,1.3169,0;3.0002,-2.8854,0;4.7639,-.9867,0;1.416,-2.0715,0;4.7649,-3.1637,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;9.5348,-2.5643,0;9.1279,-3.4778,0;9.7881,-3.2245,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;2.2133,-3.6797,0;3.1635,-3.9915,0;2.5325,-4.3107,0;8.2144,-3.0709,0;8.6213,-2.1575,0;7.7078,-1.7506,0;7.3009,-2.6641,0;6.7943,-1.3437,0;6.3875,-2.2572,0;5.8809,-.9368,0;5.474,-1.8503,0;4.7118,-.4894,0;

Duplicates ChEBI188130_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188130_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188130_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188130_p0_t0.sdf

Formula	C₁₉H₂₃N₃O₂
MW	325.41
InChIKey	SGLOMINNEBLJFF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	2.9966
PSA	54.34
MR	99.6457
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.76268
PM7_Total_Energy_ev	-3792.81026
PM7_Electronic_Energy_ev	-30275.71397
PM7_Dipole_Debye	4.53275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.045
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	359.48
PM7_COSMO_Volue_cubic_ang	397.56
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	8.045
PM7_Energy_Gap_ev	7.28
PM7_Global_Hardness_ev	3.64
PM7_Global_Softness_ev	0.27472527472527475
PM7_Chemical_Potential_ev	-4.405
PM7_Electronigativity_ev	4.405
PM7_Back_Donation_Energy_ev	-0.91
PM7_Electrophilicity_ev	2.6653880494505495
OPENEYE_Name	1-methyl-3-(1-methylindol-3-yl)-4-(pentylamino)pyrrole-2,5-dione
SMILES	c1ccc2c(c1)c(cn2C)C3=C(C(=O)N(C3=O)C)NCCCCC
Canonical_SMILES	CCCCCNC1=C(C(=O)N(C1=O)C)c1cn(c2c1cccc2)C
InChI	1/C19H23N3O2/c1-4-5-8-11-20-17-16(18(23)22(3)19(17)24)14-12-21(2)15-10-7-6-9-13(14)15/h6-7,9-10,12,20H,4-5,8,11H2,1-3H3
InChI_3D	1S/C19H23N3O2/c1-4-5-8-11-20-17-16(18(23)22(3)19(17)24)14-12-21(2)15-10-7-6-9-13(14)15/h6-7,9-10,12,20H,4-5,8,11H2,1-3H3
AuxInfo	1/0/N:13,14,15,16,17,1,2,18,3,4,19,5,6,7,8,9,10,11,12,22,20,21,23,24/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;d9;s9;s10;;;;s13;s16;s17;s18;s5s8s14;s11s12s15;s10s19;d11;d12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.9548,-1.5743,0;2.416,-2.0733,0;3.9559,-2.5759,0;9.3314,-3.0211,0;3.0028,2.268,0;2.6884,-3.8356,0;8.4179,-2.6142,0;7.5044,-2.2073,0;6.5909,-1.8004,0;5.6774,-1.3936,0;2.6938,1.3169,0;3.0002,-2.8854,0;4.7639,-.9867,0;1.416,-2.0715,0;4.7649,-3.1637,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;9.5348,-2.5643,0;9.1279,-3.4778,0;9.7881,-3.2245,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;2.2133,-3.6797,0;3.1635,-3.9915,0;2.5325,-4.3107,0;8.2144,-3.0709,0;8.6213,-2.1575,0;7.7078,-1.7506,0;7.3009,-2.6641,0;6.7943,-1.3437,0;6.3875,-2.2572,0;5.8809,-.9368,0;5.474,-1.8503,0;4.7118,-.4894,0;
Duplicates	ChEBI188130_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188130_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188130_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188130_p0_t0.sdf