CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192559_t1 (106116)

Formula C₁₇H₁₈N₂O

MW 266.34

InChIKey UXMCXLIUFIQXEQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.8265

PSA 48.65

MR 85.1114

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.29239

PM7_Total_Energy_ev -2997.53565

PM7_Electronic_Energy_ev -21338.76329

PM7_Dipole_Debye 11.60442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.506

PM7_LUMO_Energy_ev -1.039

PM7_COSMO_Area_square_ang 305.34

PM7_COSMO_Volue_cubic_ang 333.51

PM7_Electron_Affinity_ev 1.039

PM7_Ionization_Energy_ev 7.506

PM7_Energy_Gap_ev 6.467

PM7_Global_Hardness_ev 3.2335

PM7_Global_Softness_ev 0.3092624091541673

PM7_Chemical_Potential_ev -4.2725

PM7_Electronigativity_ev 4.2725

PM7_Back_Donation_Energy_ev -0.808375

PM7_Electrophilicity_ev 2.822677632596258

OPENEYE_Name 1-methyl-6-(3-methylbut-2-enyl)-2,9-dihydropyrido[3,4-b]indol-7-one

SMILES c1c[nH]c(c2c1c3cc(c(=O)cc3[nH]2)CC=C(C)C)C

Canonical_SMILES CC(=CCc1cc2c(cc1=O)[nH]c1c2cc[nH]c1C)C

InChI 1/C17H18N2O/c1-10(2)4-5-12-8-14-13-6-7-18-11(3)17(13)19-15(14)9-16(12)20/h4,6-9,18-19H,5H2,1-3H3

InChI_3D 1S/C17H18N2O/c1-10(2)4-5-12-8-14-13-6-7-18-11(3)17(13)19-15(14)9-16(12)20/h4,6-9,18-19H,5H2,1-3H3

AuxInfo 1/0/N:15,16,14,12,17,1,4,2,3,13,11,7,5,6,8,10,9,18,19,20/E:(1,2)/rA:38nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;s2d5;d2;d3s6;s5;s3s7;d9;;d12;s11;s13;s13;s7s12;s4s11;s8s9;d10;s1;s2;s3;s4;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;/rC:3.3258,-.2052,0;.9816,-.2059,0;.3605,1.7075,0;4.3095,.0013,0;2.6563,.5419,0;1.6513,.5386,0;;1.3429,1.4971,0;2.9705,1.497,0;-.3143,.9606,0;3.9487,1.7045,0;-1.3347,-1.4895,0;-2.3134,-1.2839,0;4.2571,2.6558,0;-2.6246,-.3335,0;-2.9807,-2.0286,0;-.6674,-.7447,0;4.6201,.9615,0;2.1552,2.0893,0;-1.2925,1.1683,0;3.1701,-.6803,0;1.1369,-.6812,0;.2068,2.1833,0;4.6438,-.3705,0;-1.1791,-1.9646,0;3.7814,2.81,0;4.7327,2.5016,0;4.4112,3.1314,0;-2.1495,-.1779,0;-3.0998,-.4892,0;-2.7803,.1416,0;-3.3531,-1.6949,0;-2.6084,-2.3623,0;-3.3144,-2.4009,0;-.295,-1.0784,0;-1.0397,-.411,0;5.109,1.0662,0;2.1548,2.5893,0;

Duplicates ChEBI192559_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192559_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192559_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192559_t1.sdf

Formula	C₁₇H₁₈N₂O
MW	266.34
InChIKey	UXMCXLIUFIQXEQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.8265
PSA	48.65
MR	85.1114
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.29239
PM7_Total_Energy_ev	-2997.53565
PM7_Electronic_Energy_ev	-21338.76329
PM7_Dipole_Debye	11.60442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.506
PM7_LUMO_Energy_ev	-1.039
PM7_COSMO_Area_square_ang	305.34
PM7_COSMO_Volue_cubic_ang	333.51
PM7_Electron_Affinity_ev	1.039
PM7_Ionization_Energy_ev	7.506
PM7_Energy_Gap_ev	6.467
PM7_Global_Hardness_ev	3.2335
PM7_Global_Softness_ev	0.3092624091541673
PM7_Chemical_Potential_ev	-4.2725
PM7_Electronigativity_ev	4.2725
PM7_Back_Donation_Energy_ev	-0.808375
PM7_Electrophilicity_ev	2.822677632596258
OPENEYE_Name	1-methyl-6-(3-methylbut-2-enyl)-2,9-dihydropyrido[3,4-b]indol-7-one
SMILES	c1c[nH]c(c2c1c3cc(c(=O)cc3[nH]2)CC=C(C)C)C
Canonical_SMILES	CC(=CCc1cc2c(cc1=O)[nH]c1c2cc[nH]c1C)C
InChI	1/C17H18N2O/c1-10(2)4-5-12-8-14-13-6-7-18-11(3)17(13)19-15(14)9-16(12)20/h4,6-9,18-19H,5H2,1-3H3
InChI_3D	1S/C17H18N2O/c1-10(2)4-5-12-8-14-13-6-7-18-11(3)17(13)19-15(14)9-16(12)20/h4,6-9,18-19H,5H2,1-3H3
AuxInfo	1/0/N:15,16,14,12,17,1,4,2,3,13,11,7,5,6,8,10,9,18,19,20/E:(1,2)/rA:38nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;s2d5;d2;d3s6;s5;s3s7;d9;;d12;s11;s13;s13;s7s12;s4s11;s8s9;d10;s1;s2;s3;s4;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;/rC:3.3258,-.2052,0;.9816,-.2059,0;.3605,1.7075,0;4.3095,.0013,0;2.6563,.5419,0;1.6513,.5386,0;;1.3429,1.4971,0;2.9705,1.497,0;-.3143,.9606,0;3.9487,1.7045,0;-1.3347,-1.4895,0;-2.3134,-1.2839,0;4.2571,2.6558,0;-2.6246,-.3335,0;-2.9807,-2.0286,0;-.6674,-.7447,0;4.6201,.9615,0;2.1552,2.0893,0;-1.2925,1.1683,0;3.1701,-.6803,0;1.1369,-.6812,0;.2068,2.1833,0;4.6438,-.3705,0;-1.1791,-1.9646,0;3.7814,2.81,0;4.7327,2.5016,0;4.4112,3.1314,0;-2.1495,-.1779,0;-3.0998,-.4892,0;-2.7803,.1416,0;-3.3531,-1.6949,0;-2.6084,-2.3623,0;-3.3144,-2.4009,0;-.295,-1.0784,0;-1.0397,-.411,0;5.109,1.0662,0;2.1548,2.5893,0;
Duplicates	ChEBI192559_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192559_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192559_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192559_t1.sdf