CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186087 (100651)

Formula C₂₄H₂₁NO

MW 339.44

InChIKey IVVCMEGHVSDGFJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.95

logP 5.9917

PSA 22

MR 109.335

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.99368

PM7_Total_Energy_ev -3711.27133

PM7_Electronic_Energy_ev -30473.27355

PM7_Dipole_Debye 6.11603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 377.52

PM7_COSMO_Volue_cubic_ang 435.2

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 7.758

PM7_Global_Hardness_ev 3.879

PM7_Global_Softness_ev 0.25779840164990975

PM7_Chemical_Potential_ev -4.742

PM7_Electronigativity_ev 4.742

PM7_Back_Donation_Energy_ev -0.96975

PM7_Electrophilicity_ev 2.898500128899201

OPENEYE_Name 1-naphthyl-(1-pent-4-enylindol-3-yl)methanone

SMILES c1ccc2c(c1)cccc2C(=O)c3cn(c4c3cccc4)CCCC=C

Canonical_SMILES C=CCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2

InChI 1/C24H21NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h2,4-7,9-15,17H,1,3,8,16H2

InChI_3D 1S/C24H21NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h2,4-7,9-15,17H,1,3,8,16H2

AuxInfo 1/0/N:19,20,22,1,2,3,4,23,5,6,9,7,8,10,11,24,12,13,14,15,16,17,18,21,25,26/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;d6s9;d7s13;d8;d10s14;d12s15;d11s15;;d19;s16s17;s20;s22;s23;s12s18s24;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s22;s22;s23;s23;s24;s24;/rC:4.9117,-4.3329,0;3.9285,-4.1211,0;;0,1.0058,0;5.6412,-.9355,0;5.5811,-3.5893,0;3.6148,-3.1657,0;.868,-.4978,0;5.9477,-1.8925,0;4.6578,-.725,0;.868,1.5138,0;3.2858,.5023,0;5.2774,-2.6347,0;4.294,-2.4242,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;3.2607,5.8643,0;3.9298,5.1211,0;3.0028,-1.2636,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;2.3336,-2.0067,0;5.0655,-4.8086,0;3.594,-4.4927,0;-.4327,-.2506,0;-.4337,1.2545,0;5.9768,-.5649,0;6.0698,-3.6947,0;3.1261,-3.0605,0;.8677,-.9978,0;6.4364,-1.9979,0;4.5044,-.2491,0;.868,2.0138,0;3.7858,.5023,0;3.4152,6.3398,0;2.7716,5.7603,0;4.4189,5.2251,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;

Duplicates ChEBI186087

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186087.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186087.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186087.sdf

Formula	C₂₄H₂₁NO
MW	339.44
InChIKey	IVVCMEGHVSDGFJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.95
logP	5.9917
PSA	22
MR	109.335
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.99368
PM7_Total_Energy_ev	-3711.27133
PM7_Electronic_Energy_ev	-30473.27355
PM7_Dipole_Debye	6.11603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	377.52
PM7_COSMO_Volue_cubic_ang	435.2
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	7.758
PM7_Global_Hardness_ev	3.879
PM7_Global_Softness_ev	0.25779840164990975
PM7_Chemical_Potential_ev	-4.742
PM7_Electronigativity_ev	4.742
PM7_Back_Donation_Energy_ev	-0.96975
PM7_Electrophilicity_ev	2.898500128899201
OPENEYE_Name	1-naphthyl-(1-pent-4-enylindol-3-yl)methanone
SMILES	c1ccc2c(c1)cccc2C(=O)c3cn(c4c3cccc4)CCCC=C
Canonical_SMILES	C=CCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2
InChI	1/C24H21NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h2,4-7,9-15,17H,1,3,8,16H2
InChI_3D	1S/C24H21NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h2,4-7,9-15,17H,1,3,8,16H2
AuxInfo	1/0/N:19,20,22,1,2,3,4,23,5,6,9,7,8,10,11,24,12,13,14,15,16,17,18,21,25,26/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;d6s9;d7s13;d8;d10s14;d12s15;d11s15;;d19;s16s17;s20;s22;s23;s12s18s24;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s22;s22;s23;s23;s24;s24;/rC:4.9117,-4.3329,0;3.9285,-4.1211,0;;0,1.0058,0;5.6412,-.9355,0;5.5811,-3.5893,0;3.6148,-3.1657,0;.868,-.4978,0;5.9477,-1.8925,0;4.6578,-.725,0;.868,1.5138,0;3.2858,.5023,0;5.2774,-2.6347,0;4.294,-2.4242,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;3.2607,5.8643,0;3.9298,5.1211,0;3.0028,-1.2636,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;2.3336,-2.0067,0;5.0655,-4.8086,0;3.594,-4.4927,0;-.4327,-.2506,0;-.4337,1.2545,0;5.9768,-.5649,0;6.0698,-3.6947,0;3.1261,-3.0605,0;.8677,-.9978,0;6.4364,-1.9979,0;4.5044,-.2491,0;.868,2.0138,0;3.7858,.5023,0;3.4152,6.3398,0;2.7716,5.7603,0;4.4189,5.2251,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;
Duplicates	ChEBI186087
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186087.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186087.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186087.sdf