CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48558_p7 (14049)

Formula C₂₃H₂₇N₂O

MW 347.48

InChIKey HGEYJZMMUGWEOT-REBRGJKMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 5.1376

PSA 40.46

MR 114.208

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.07449

PM7_Total_Energy_ev -3850.34363

PM7_Electronic_Energy_ev -31933.01045

PM7_Dipole_Debye 11.48175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.52

PM7_LUMO_Energy_ev -3.569

PM7_COSMO_Area_square_ang 394.44

PM7_COSMO_Volue_cubic_ang 450.43

PM7_Electron_Affinity_ev 3.569

PM7_Ionization_Energy_ev 10.52

PM7_Energy_Gap_ev 6.951

PM7_Global_Hardness_ev 3.4755

PM7_Global_Softness_ev 0.28772838440512155

PM7_Chemical_Potential_ev -7.0445

PM7_Electronigativity_ev 7.0445

PM7_Back_Donation_Energy_ev -0.868875

PM7_Electrophilicity_ev 7.1392576967342825

OPENEYE_Name 3-[4-[(1~{R})-4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]butyl]-1~{H}-indol-5-ol

SMILES c1ccc(cc1)C2=CC[NH+](CC2)CCCCc3c[nH]c4c3cc(cc4)O

Canonical_SMILES Oc1ccc2c(c1)c(CCCC[N@@H+]1CCC(=CC1)c1ccccc1)c[nH]2

InChI 1/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2/p+1/fC23H27N2O/h25H/q+1

InChI_3D 1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2/p+1

AuxInfo 1/1/N:1,2,3,21,22,4,5,20,7,6,15,18,23,17,19,8,9,11,16,12,14,10,13,24,25,26/E:(2,3)(6,7)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;d4s5;d9s10;s6d10;s7d8;;s11d15;s15;s16;s18;s12;s20;s21;s22;s9s13;s17s19s23;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s25;/rC:2.5802,-10.4326,0;1.9638,-9.6451,0;3.5711,-10.2983,0;2.3422,-8.7138,0;3.9496,-9.367,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;3.337,-8.5701,0;2.6938,-.3125,0;1.736,1.0058,0;;3.0971,-6.8562,0;3.7135,-7.6437,0;3.4756,-5.9249,0;4.7045,-7.5093,0;5.0829,-6.5781,0;3.0028,-1.2636,0;3.3117,-2.2146,0;3.6207,-3.1657,0;3.9297,-4.1168,0;2.6938,1.3169,0;4.4704,-5.7812,0;-.8653,-.5013,0;2.3919,-10.8958,0;1.4686,-9.7144,0;3.8776,-10.6933,0;2.034,-8.3201,0;4.445,-9.2999,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;2.602,-6.9255,0;2.9865,-5.8209,0;3.4921,-5.4252,0;5.1932,-7.6148,0;4.6851,-8.009,0;5.4197,-6.2085,0;5.5059,-6.8447,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;4.0962,-3.0112,0;3.1452,-3.3202,0;4.4052,-3.9623,0;3.4541,-4.2713,0;2.8483,1.7924,0;-.8646,-1.0013,0;4.9128,-5.5482,0;

Duplicates ChEBI48558_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48558_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48558_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48558_p7.sdf

Formula	C₂₃H₂₇N₂O
MW	347.48
InChIKey	HGEYJZMMUGWEOT-REBRGJKMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	5.1376
PSA	40.46
MR	114.208
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.07449
PM7_Total_Energy_ev	-3850.34363
PM7_Electronic_Energy_ev	-31933.01045
PM7_Dipole_Debye	11.48175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.52
PM7_LUMO_Energy_ev	-3.569
PM7_COSMO_Area_square_ang	394.44
PM7_COSMO_Volue_cubic_ang	450.43
PM7_Electron_Affinity_ev	3.569
PM7_Ionization_Energy_ev	10.52
PM7_Energy_Gap_ev	6.951
PM7_Global_Hardness_ev	3.4755
PM7_Global_Softness_ev	0.28772838440512155
PM7_Chemical_Potential_ev	-7.0445
PM7_Electronigativity_ev	7.0445
PM7_Back_Donation_Energy_ev	-0.868875
PM7_Electrophilicity_ev	7.1392576967342825
OPENEYE_Name	3-[4-[(1~{R})-4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]butyl]-1~{H}-indol-5-ol
SMILES	c1ccc(cc1)C2=CC[NH+](CC2)CCCCc3c[nH]c4c3cc(cc4)O
Canonical_SMILES	Oc1ccc2c(c1)c(CCCC[N@@H+]1CCC(=CC1)c1ccccc1)c[nH]2
InChI	1/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2/p+1/fC23H27N2O/h25H/q+1
InChI_3D	1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2/p+1
AuxInfo	1/1/N:1,2,3,21,22,4,5,20,7,6,15,18,23,17,19,8,9,11,16,12,14,10,13,24,25,26/E:(2,3)(6,7)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;d4s5;d9s10;s6d10;s7d8;;s11d15;s15;s16;s18;s12;s20;s21;s22;s9s13;s17s19s23;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s25;/rC:2.5802,-10.4326,0;1.9638,-9.6451,0;3.5711,-10.2983,0;2.3422,-8.7138,0;3.9496,-9.367,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;3.337,-8.5701,0;2.6938,-.3125,0;1.736,1.0058,0;;3.0971,-6.8562,0;3.7135,-7.6437,0;3.4756,-5.9249,0;4.7045,-7.5093,0;5.0829,-6.5781,0;3.0028,-1.2636,0;3.3117,-2.2146,0;3.6207,-3.1657,0;3.9297,-4.1168,0;2.6938,1.3169,0;4.4704,-5.7812,0;-.8653,-.5013,0;2.3919,-10.8958,0;1.4686,-9.7144,0;3.8776,-10.6933,0;2.034,-8.3201,0;4.445,-9.2999,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;2.602,-6.9255,0;2.9865,-5.8209,0;3.4921,-5.4252,0;5.1932,-7.6148,0;4.6851,-8.009,0;5.4197,-6.2085,0;5.5059,-6.8447,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;4.0962,-3.0112,0;3.1452,-3.3202,0;4.4052,-3.9623,0;3.4541,-4.2713,0;2.8483,1.7924,0;-.8646,-1.0013,0;4.9128,-5.5482,0;
Duplicates	ChEBI48558_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48558_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48558_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48558_p7.sdf