CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183434 (98247)

Formula C₂₃H₂₁NO₂

MW 343.42

InChIKey FIBVDFAPDNJBNI-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 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 4.798

PSA 42.23

MR 106.163

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.21035

PM7_Total_Energy_ev -3884.25384

PM7_Electronic_Energy_ev -32199.27002

PM7_Dipole_Debye 7.33021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.584

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 355.49

PM7_COSMO_Volue_cubic_ang 432.45

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 8.584

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -4.689

PM7_Electronigativity_ev 4.689

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 2.822428883183569

OPENEYE_Name [1-(4-hydroxybutyl)indol-3-yl]-(1-naphthyl)methanone

SMILES c1ccc2c(c1)cccc2C(=O)c3cn(c4c3cccc4)CCCCO

Canonical_SMILES OCCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2

InChI 1/C23H21NO2/c25-15-6-5-14-24-16-21(19-11-3-4-13-22(19)24)23(26)20-12-7-9-17-8-1-2-10-18(17)20/h1-4,7-13,16,25H,5-6,14-15H2

InChI_3D 1S/C23H21NO2/c25-15-6-5-14-24-16-21(19-11-3-4-13-22(19)24)23(26)20-12-7-9-17-8-1-2-10-18(17)20/h1-4,7-13,16,25H,5-6,14-15H2

AuxInfo 1/0/N:1,2,3,4,20,21,5,6,9,7,8,10,11,22,23,12,13,14,15,16,17,18,19,24,26,25/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;d6s9;d7s13;d8;d10s14;d12s15;d11s15;s16s17;;s20;s20;s21;s12s18s22;d19;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s26;/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;3.0028,-1.2636,0;3.3118,3.219,0;3.6208,4.1701,0;3.0028,2.268,0;3.9298,5.1211,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.2388,6.0722,0;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;3.7873,3.0645,0;2.8363,3.3735,0;3.1453,4.3246,0;4.0963,4.0156,0;3.4783,2.1135,0;2.5273,2.4225,0;3.4543,5.2756,0;4.4054,4.9666,0;3.9043,6.4438,0;

Duplicates ChEBI183434

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183434.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183434.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183434.sdf

Formula	C₂₃H₂₁NO₂
MW	343.42
InChIKey	FIBVDFAPDNJBNI-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	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	4.798
PSA	42.23
MR	106.163
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.21035
PM7_Total_Energy_ev	-3884.25384
PM7_Electronic_Energy_ev	-32199.27002
PM7_Dipole_Debye	7.33021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.584
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	355.49
PM7_COSMO_Volue_cubic_ang	432.45
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	8.584
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-4.689
PM7_Electronigativity_ev	4.689
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	2.822428883183569
OPENEYE_Name	[1-(4-hydroxybutyl)indol-3-yl]-(1-naphthyl)methanone
SMILES	c1ccc2c(c1)cccc2C(=O)c3cn(c4c3cccc4)CCCCO
Canonical_SMILES	OCCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2
InChI	1/C23H21NO2/c25-15-6-5-14-24-16-21(19-11-3-4-13-22(19)24)23(26)20-12-7-9-17-8-1-2-10-18(17)20/h1-4,7-13,16,25H,5-6,14-15H2
InChI_3D	1S/C23H21NO2/c25-15-6-5-14-24-16-21(19-11-3-4-13-22(19)24)23(26)20-12-7-9-17-8-1-2-10-18(17)20/h1-4,7-13,16,25H,5-6,14-15H2
AuxInfo	1/0/N:1,2,3,4,20,21,5,6,9,7,8,10,11,22,23,12,13,14,15,16,17,18,19,24,26,25/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;d6s9;d7s13;d8;d10s14;d12s15;d11s15;s16s17;;s20;s20;s21;s12s18s22;d19;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s26;/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;3.0028,-1.2636,0;3.3118,3.219,0;3.6208,4.1701,0;3.0028,2.268,0;3.9298,5.1211,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.2388,6.0722,0;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;3.7873,3.0645,0;2.8363,3.3735,0;3.1453,4.3246,0;4.0963,4.0156,0;3.4783,2.1135,0;2.5273,2.4225,0;3.4543,5.2756,0;4.4054,4.9666,0;3.9043,6.4438,0;
Duplicates	ChEBI183434
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183434.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183434.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183434.sdf