CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181123 (96801)

Formula C₂₃H₂₁NO

MW 327.43

InChIKey VCHHHSMPMLNVGS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 4

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 6.04

logP 5.8256

PSA 22

MR 105.002

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.54251

PM7_Total_Energy_ev -3589.20382

PM7_Electronic_Energy_ev -29226.0728

PM7_Dipole_Debye 6.45884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.592

PM7_LUMO_Energy_ev -0.855

PM7_COSMO_Area_square_ang 361.61

PM7_COSMO_Volue_cubic_ang 417.19

PM7_Electron_Affinity_ev 0.855

PM7_Ionization_Energy_ev 8.592

PM7_Energy_Gap_ev 7.737

PM7_Global_Hardness_ev 3.8685

PM7_Global_Softness_ev 0.2584981258885873

PM7_Chemical_Potential_ev -4.7235

PM7_Electronigativity_ev 4.7235

PM7_Back_Donation_Energy_ev -0.967125

PM7_Electrophilicity_ev 2.883734296238852

OPENEYE_Name (1-butylindol-3-yl)-(1-naphthyl)methanone

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

Canonical_SMILES CCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2

InChI 1/C23H21NO/c1-2-3-15-24-16-21(19-12-6-7-14-22(19)24)23(25)20-13-8-10-17-9-4-5-11-18(17)20/h4-14,16H,2-3,15H2,1H3

InChI_3D 1S/C23H21NO/c1-2-3-15-24-16-21(19-12-6-7-14-22(19)24)23(25)20-13-8-10-17-9-4-5-11-18(17)20/h4-14,16H,2-3,15H2,1H3

AuxInfo 1/0/N:20,21,22,1,2,3,4,5,6,9,7,8,10,11,23,12,13,14,15,16,17,18,19,24,25/rA:46nCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;d6s9;d7s13;d8;d10s14;d12s15;d11s15;s16s17;;s20;s21;s22;s12s18s23;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;s23;s23;/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;3.9298,5.1211,0;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;3.4543,5.2756,0;4.4054,4.9666,0;4.0843,5.5967,0;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 ChEBI181123

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181123.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181123.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181123.sdf

Formula	C₂₃H₂₁NO
MW	327.43
InChIKey	VCHHHSMPMLNVGS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	4
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	6.04
logP	5.8256
PSA	22
MR	105.002
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.54251
PM7_Total_Energy_ev	-3589.20382
PM7_Electronic_Energy_ev	-29226.0728
PM7_Dipole_Debye	6.45884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.592
PM7_LUMO_Energy_ev	-0.855
PM7_COSMO_Area_square_ang	361.61
PM7_COSMO_Volue_cubic_ang	417.19
PM7_Electron_Affinity_ev	0.855
PM7_Ionization_Energy_ev	8.592
PM7_Energy_Gap_ev	7.737
PM7_Global_Hardness_ev	3.8685
PM7_Global_Softness_ev	0.2584981258885873
PM7_Chemical_Potential_ev	-4.7235
PM7_Electronigativity_ev	4.7235
PM7_Back_Donation_Energy_ev	-0.967125
PM7_Electrophilicity_ev	2.883734296238852
OPENEYE_Name	(1-butylindol-3-yl)-(1-naphthyl)methanone
SMILES	c1ccc2c(c1)cccc2C(=O)c3cn(c4c3cccc4)CCCC
Canonical_SMILES	CCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2
InChI	1/C23H21NO/c1-2-3-15-24-16-21(19-12-6-7-14-22(19)24)23(25)20-13-8-10-17-9-4-5-11-18(17)20/h4-14,16H,2-3,15H2,1H3
InChI_3D	1S/C23H21NO/c1-2-3-15-24-16-21(19-12-6-7-14-22(19)24)23(25)20-13-8-10-17-9-4-5-11-18(17)20/h4-14,16H,2-3,15H2,1H3
AuxInfo	1/0/N:20,21,22,1,2,3,4,5,6,9,7,8,10,11,23,12,13,14,15,16,17,18,19,24,25/rA:46nCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;d6s9;d7s13;d8;d10s14;d12s15;d11s15;s16s17;;s20;s21;s22;s12s18s23;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;s23;s23;/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;3.9298,5.1211,0;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;3.4543,5.2756,0;4.4054,4.9666,0;4.0843,5.5967,0;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	ChEBI181123
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181123.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181123.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181123.sdf