CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183691 (98475)

Formula C₂₄H₂₂FNO₂

MW 375.44

InChIKey JIQKZFCDBLYORO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 6

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 1

XLogP3 0

XLogP 5.27

logP 5.3272

PSA 42.23

MR 110.928

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.49499

PM7_Total_Energy_ev -4486.44184

PM7_Electronic_Energy_ev -36878.19153

PM7_Dipole_Debye 4.85656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -1.15

PM7_COSMO_Area_square_ang 378.59

PM7_COSMO_Volue_cubic_ang 459.41

PM7_Electron_Affinity_ev 1.15

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -4.9415

PM7_Electronigativity_ev 4.9415

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 3.2201532704734275

OPENEYE_Name (4-fluoro-1-naphthyl)-[1-(5-hydroxypentyl)indol-3-yl]methanone

SMILES c1ccc2c(c1)c(ccc2F)C(=O)c3cn(c4c3cccc4)CCCCCO

Canonical_SMILES OCCCCCn1cc(c2c1cccc2)C(=O)c1ccc(c2c1cccc2)F

InChI 1/C24H22FNO2/c25-22-13-12-20(17-8-2-3-9-18(17)22)24(28)21-16-26(14-6-1-7-15-27)23-11-5-4-10-19(21)23/h2-5,8-13,16,27H,1,6-7,14-15H2

InChI_3D 1S/C24H22FNO2/c25-22-13-12-20(17-8-2-3-9-18(17)22)24(28)21-16-26(14-6-1-7-15-27)23-11-5-4-10-19(21)23/h2-5,8-13,16,27H,1,6-7,14-15H2

AuxInfo 1/0/N:20,1,2,3,4,21,22,5,6,7,9,8,10,23,24,11,12,13,14,15,16,18,17,19,28,25,27,26/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;s8;;d5;d6s12;d7;d8s12;d11s14;d9s14;d10s13;s15s16;;s20;s20;s21;s22;s11s17s23;d19;s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:3.9271,-4.1222,0;4.9108,-4.3314,0;;0,1.0058,0;3.6208,-3.1697,0;5.5881,-3.5882,0;.868,-.4978,0;4.6523,-.7239,0;.868,1.5138,0;5.6357,-.9344,0;3.2858,.5023,0;4.2885,-2.4231,0;5.272,-2.6336,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;5.9476,-1.8926,0;3.0028,-1.2636,0;3.6208,4.1701,0;3.3118,3.219,0;3.9298,5.1211,0;3.0028,2.268,0;4.2388,6.0722,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.5478,7.0233,0;6.9252,-2.1033,0;3.5919,-4.4932,0;5.0638,-4.8074,0;-.4327,-.2506,0;-.4337,1.2545,0;3.1317,-3.0658,0;6.0771,-3.6922,0;.8677,-.9978,0;4.4978,-.2483,0;.868,2.0138,0;5.9704,-.563,0;3.7858,.5023,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4543,5.2756,0;4.4054,4.9666,0;3.4783,2.1135,0;2.5273,2.4225,0;3.7633,6.2267,0;4.7144,5.9177,0;4.2133,7.3948,0;

Duplicates ChEBI183691

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183691.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183691.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183691.sdf

Formula	C₂₄H₂₂FNO₂
MW	375.44
InChIKey	JIQKZFCDBLYORO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	6
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	1
XLogP3	0
XLogP	5.27
logP	5.3272
PSA	42.23
MR	110.928
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.49499
PM7_Total_Energy_ev	-4486.44184
PM7_Electronic_Energy_ev	-36878.19153
PM7_Dipole_Debye	4.85656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-1.15
PM7_COSMO_Area_square_ang	378.59
PM7_COSMO_Volue_cubic_ang	459.41
PM7_Electron_Affinity_ev	1.15
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-4.9415
PM7_Electronigativity_ev	4.9415
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	3.2201532704734275
OPENEYE_Name	(4-fluoro-1-naphthyl)-[1-(5-hydroxypentyl)indol-3-yl]methanone
SMILES	c1ccc2c(c1)c(ccc2F)C(=O)c3cn(c4c3cccc4)CCCCCO
Canonical_SMILES	OCCCCCn1cc(c2c1cccc2)C(=O)c1ccc(c2c1cccc2)F
InChI	1/C24H22FNO2/c25-22-13-12-20(17-8-2-3-9-18(17)22)24(28)21-16-26(14-6-1-7-15-27)23-11-5-4-10-19(21)23/h2-5,8-13,16,27H,1,6-7,14-15H2
InChI_3D	1S/C24H22FNO2/c25-22-13-12-20(17-8-2-3-9-18(17)22)24(28)21-16-26(14-6-1-7-15-27)23-11-5-4-10-19(21)23/h2-5,8-13,16,27H,1,6-7,14-15H2
AuxInfo	1/0/N:20,1,2,3,4,21,22,5,6,7,9,8,10,23,24,11,12,13,14,15,16,18,17,19,28,25,27,26/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;s8;;d5;d6s12;d7;d8s12;d11s14;d9s14;d10s13;s15s16;;s20;s20;s21;s22;s11s17s23;d19;s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:3.9271,-4.1222,0;4.9108,-4.3314,0;;0,1.0058,0;3.6208,-3.1697,0;5.5881,-3.5882,0;.868,-.4978,0;4.6523,-.7239,0;.868,1.5138,0;5.6357,-.9344,0;3.2858,.5023,0;4.2885,-2.4231,0;5.272,-2.6336,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;5.9476,-1.8926,0;3.0028,-1.2636,0;3.6208,4.1701,0;3.3118,3.219,0;3.9298,5.1211,0;3.0028,2.268,0;4.2388,6.0722,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.5478,7.0233,0;6.9252,-2.1033,0;3.5919,-4.4932,0;5.0638,-4.8074,0;-.4327,-.2506,0;-.4337,1.2545,0;3.1317,-3.0658,0;6.0771,-3.6922,0;.8677,-.9978,0;4.4978,-.2483,0;.868,2.0138,0;5.9704,-.563,0;3.7858,.5023,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4543,5.2756,0;4.4054,4.9666,0;3.4783,2.1135,0;2.5273,2.4225,0;3.7633,6.2267,0;4.7144,5.9177,0;4.2133,7.3948,0;
Duplicates	ChEBI183691
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183691.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183691.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183691.sdf