CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194211 (107495)

Formula C₂₂H₂₅NO₂

MW 335.45

InChIKey KQRKUKYSZPHOKC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.43

logP 5.2655

PSA 31.23

MR 103.602

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.0281

PM7_Total_Energy_ev -3815.92861

PM7_Electronic_Energy_ev -30002.28781

PM7_Dipole_Debye 5.87718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.574

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 389.41

PM7_COSMO_Volue_cubic_ang 434.81

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 8.574

PM7_Energy_Gap_ev 8.231

PM7_Global_Hardness_ev 4.1155

PM7_Global_Softness_ev 0.2429838415745353

PM7_Chemical_Potential_ev -4.4585

PM7_Electronigativity_ev 4.4585

PM7_Back_Donation_Energy_ev -1.028875

PM7_Electrophilicity_ev 2.4150434029887013

OPENEYE_Name 2-(4-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone

SMILES c1ccc2c(c1)c(cn2CCCCC)C(=O)Cc3ccc(cc3)OC

Canonical_SMILES CCCCCn1cc(c2c1cccc2)C(=O)Cc1ccc(cc1)OC

InChI 1/C22H25NO2/c1-3-4-7-14-23-16-20(19-8-5-6-9-21(19)23)22(24)15-17-10-12-18(25-2)13-11-17/h5-6,8-13,16H,3-4,7,14-15H2,1-2H3

InChI_3D 1S/C22H25NO2/c1-3-4-7-14-23-16-20(19-8-5-6-9-21(19)23)22(24)15-17-10-12-18(25-2)13-11-17/h5-6,8-13,16H,3-4,7,14-15H2,1-2H3

AuxInfo 1/0/N:16,17,19,20,1,2,21,3,6,4,5,7,8,22,18,9,12,14,10,11,13,15,23,24,25/E:(10,11)(12,13)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;d9s10;s4d5;d6s10;s7d8;s11;;;s12s15;s16;s19;s20;s21;s9s13s22;d15;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;0,1.0058,0;.868,-.4978,0;5.6261,-.9344,0;5.2653,-2.6315,0;.868,1.5138,0;6.6093,-1.1435,0;6.2485,-2.8405,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;4.959,-1.6795,0;1.736,1.0058,0;6.9255,-2.0976,0;3.0028,-1.2636,0;4.2388,6.0722,0;8.5728,-1.5624,0;3.9809,-1.4715,0;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;7.9036,-2.3055,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.4709,-.4591,0;4.9301,-3.0026,0;.868,2.0138,0;6.9428,-.7709,0;6.4016,-3.3165,0;3.7858,.5023,0;3.7633,6.2267,0;4.7144,5.9177,0;4.3933,6.5477,0;8.9444,-1.897,0;8.2012,-1.2278,0;8.9074,-1.1909,0;3.8769,-1.9606,0;4.0849,-.9825,0;4.4054,4.9666,0;3.4543,5.2756,0;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 ChEBI194211

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194211.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194211.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194211.sdf

Formula	C₂₂H₂₅NO₂
MW	335.45
InChIKey	KQRKUKYSZPHOKC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.43
logP	5.2655
PSA	31.23
MR	103.602
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.0281
PM7_Total_Energy_ev	-3815.92861
PM7_Electronic_Energy_ev	-30002.28781
PM7_Dipole_Debye	5.87718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.574
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	389.41
PM7_COSMO_Volue_cubic_ang	434.81
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	8.574
PM7_Energy_Gap_ev	8.231
PM7_Global_Hardness_ev	4.1155
PM7_Global_Softness_ev	0.2429838415745353
PM7_Chemical_Potential_ev	-4.4585
PM7_Electronigativity_ev	4.4585
PM7_Back_Donation_Energy_ev	-1.028875
PM7_Electrophilicity_ev	2.4150434029887013
OPENEYE_Name	2-(4-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone
SMILES	c1ccc2c(c1)c(cn2CCCCC)C(=O)Cc3ccc(cc3)OC
Canonical_SMILES	CCCCCn1cc(c2c1cccc2)C(=O)Cc1ccc(cc1)OC
InChI	1/C22H25NO2/c1-3-4-7-14-23-16-20(19-8-5-6-9-21(19)23)22(24)15-17-10-12-18(25-2)13-11-17/h5-6,8-13,16H,3-4,7,14-15H2,1-2H3
InChI_3D	1S/C22H25NO2/c1-3-4-7-14-23-16-20(19-8-5-6-9-21(19)23)22(24)15-17-10-12-18(25-2)13-11-17/h5-6,8-13,16H,3-4,7,14-15H2,1-2H3
AuxInfo	1/0/N:16,17,19,20,1,2,21,3,6,4,5,7,8,22,18,9,12,14,10,11,13,15,23,24,25/E:(10,11)(12,13)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;d9s10;s4d5;d6s10;s7d8;s11;;;s12s15;s16;s19;s20;s21;s9s13s22;d15;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;0,1.0058,0;.868,-.4978,0;5.6261,-.9344,0;5.2653,-2.6315,0;.868,1.5138,0;6.6093,-1.1435,0;6.2485,-2.8405,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;4.959,-1.6795,0;1.736,1.0058,0;6.9255,-2.0976,0;3.0028,-1.2636,0;4.2388,6.0722,0;8.5728,-1.5624,0;3.9809,-1.4715,0;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;7.9036,-2.3055,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.4709,-.4591,0;4.9301,-3.0026,0;.868,2.0138,0;6.9428,-.7709,0;6.4016,-3.3165,0;3.7858,.5023,0;3.7633,6.2267,0;4.7144,5.9177,0;4.3933,6.5477,0;8.9444,-1.897,0;8.2012,-1.2278,0;8.9074,-1.1909,0;3.8769,-1.9606,0;4.0849,-.9825,0;4.4054,4.9666,0;3.4543,5.2756,0;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	ChEBI194211
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194211.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194211.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194211.sdf