CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48558_p0 (14048)

Formula C₂₃H₂₆N₂O

MW 346.47

InChIKey HGEYJZMMUGWEOT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 4.9234

PSA 39.26

MR 113.246

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.15948

PM7_Total_Energy_ev -3842.79102

PM7_Electronic_Energy_ev -31423.9406

PM7_Dipole_Debye 3.34017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.248

PM7_LUMO_Energy_ev -0.193

PM7_COSMO_Area_square_ang 393.11

PM7_COSMO_Volue_cubic_ang 447.87

PM7_Electron_Affinity_ev 0.193

PM7_Ionization_Energy_ev 8.248

PM7_Energy_Gap_ev 8.055

PM7_Global_Hardness_ev 4.0275

PM7_Global_Softness_ev 0.2482929857231533

PM7_Chemical_Potential_ev -4.2205

PM7_Electronigativity_ev 4.2205

PM7_Back_Donation_Energy_ev -1.006875

PM7_Electrophilicity_ev 2.2113743327126008

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

SMILES c1ccc(cc1)C2=CCN(CC2)CCCCc3c[nH]c4c3cc(cc4)O

Canonical_SMILES Oc1ccc2c(c1)c(CCCCN1CCC(=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

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

AuxInfo 1/0/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)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.7899,-9.843,0;4.8112,-9.6379,0;6.4613,-9.1018,0;4.5006,-8.6819,0;6.1507,-8.1458,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;5.1688,-7.931,0;2.6938,-.3125,0;1.736,1.0058,0;;3.881,-6.7748,0;4.8598,-6.9799,0;3.5705,-5.8187,0;5.5311,-6.2387,0;5.2206,-5.2827,0;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;4.2387,-5.0679,0;-.8653,-.5013,0;5.9444,-10.3185,0;4.4771,-10.0099,0;6.9502,-9.2065,0;4.0112,-8.5793,0;6.4864,-7.7752,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.547,-7.1468,0;3.1294,-6.0543,0;3.2611,-5.4259,0;5.9729,-6.0044,0;5.8382,-6.6333,0;5.24,-4.7831,0;5.7158,-5.2141,0;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;

Duplicates ChEBI48558_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48558_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48558_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48558_p0.sdf

Formula	C₂₃H₂₆N₂O
MW	346.47
InChIKey	HGEYJZMMUGWEOT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	4.9234
PSA	39.26
MR	113.246
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.15948
PM7_Total_Energy_ev	-3842.79102
PM7_Electronic_Energy_ev	-31423.9406
PM7_Dipole_Debye	3.34017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.248
PM7_LUMO_Energy_ev	-0.193
PM7_COSMO_Area_square_ang	393.11
PM7_COSMO_Volue_cubic_ang	447.87
PM7_Electron_Affinity_ev	0.193
PM7_Ionization_Energy_ev	8.248
PM7_Energy_Gap_ev	8.055
PM7_Global_Hardness_ev	4.0275
PM7_Global_Softness_ev	0.2482929857231533
PM7_Chemical_Potential_ev	-4.2205
PM7_Electronigativity_ev	4.2205
PM7_Back_Donation_Energy_ev	-1.006875
PM7_Electrophilicity_ev	2.2113743327126008
OPENEYE_Name	3-[4-[(1~{R})-4-phenyl-3,6-dihydro-2~{H}-pyridin-1-yl]butyl]-1~{H}-indol-5-ol
SMILES	c1ccc(cc1)C2=CCN(CC2)CCCCc3c[nH]c4c3cc(cc4)O
Canonical_SMILES	Oc1ccc2c(c1)c(CCCCN1CCC(=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
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
AuxInfo	1/0/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)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.7899,-9.843,0;4.8112,-9.6379,0;6.4613,-9.1018,0;4.5006,-8.6819,0;6.1507,-8.1458,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;5.1688,-7.931,0;2.6938,-.3125,0;1.736,1.0058,0;;3.881,-6.7748,0;4.8598,-6.9799,0;3.5705,-5.8187,0;5.5311,-6.2387,0;5.2206,-5.2827,0;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;4.2387,-5.0679,0;-.8653,-.5013,0;5.9444,-10.3185,0;4.4771,-10.0099,0;6.9502,-9.2065,0;4.0112,-8.5793,0;6.4864,-7.7752,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.547,-7.1468,0;3.1294,-6.0543,0;3.2611,-5.4259,0;5.9729,-6.0044,0;5.8382,-6.6333,0;5.24,-4.7831,0;5.7158,-5.2141,0;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;
Duplicates	ChEBI48558_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48558_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48558_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48558_p0.sdf