CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101118_s0_p0_t1 (1189)

Formula C₂₃H₂₇N₂O

MW 347.48

InChIKey PSKZIKGKBXVYTB-VVAIPLNBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 5.2135

PSA 29.6

MR 111.871

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.77774

PM7_Total_Energy_ev -3850.42799

PM7_Electronic_Energy_ev -33658.09027

PM7_Dipole_Debye 8.33203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.717

PM7_LUMO_Energy_ev -3.656

PM7_COSMO_Area_square_ang 367.59

PM7_COSMO_Volue_cubic_ang 441.07

PM7_Electron_Affinity_ev 3.656

PM7_Ionization_Energy_ev 10.717

PM7_Energy_Gap_ev 7.061

PM7_Global_Hardness_ev 3.5305

PM7_Global_Softness_ev 0.283245999150262

PM7_Chemical_Potential_ev -7.1865

PM7_Electronigativity_ev 7.1865

PM7_Back_Donation_Energy_ev -0.882625

PM7_Electrophilicity_ev 7.3142305976490585

OPENEYE_Name 1-[1-[(1~{S})-tetralin-1-yl]piperidin-1-ium-4-yl]indol-2-ol

SMILES c1ccc2c(c1)cc(n2C3CC[NH+](CC3)C4c5ccccc5CCC4)O

Canonical_SMILES Oc1cc2c(n1[C@@H]1CC[N@H+](CC1)[C@H]1CCCc3c1cccc3)cccc2

InChI 1/C23H26N2O/c26-23-16-18-7-2-4-10-21(18)25(23)19-12-14-24(15-13-19)22-11-5-8-17-6-1-3-9-20(17)22/h1-4,6-7,9-10,16,19,22,26H,5,8,11-15H2/p+1/fC23H27N2O/h24H/q+1

InChI_3D 1S/C23H26N2O/c26-23-16-18-7-2-4-10-21(18)25(23)19-12-14-24(15-13-19)22-11-5-8-17-6-1-3-9-20(17)22/h1-4,6-7,9-10,16,19,22,26H,5,8,11-15H2/p+1/t22-/m0/s1

AuxInfo 1/1/N:2,1,3,4,16,6,5,15,7,8,17,18,19,20,21,9,11,10,23,12,13,22,14,25,24,26/E:(12,13)(14,15)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;;d5s9;d6;d7s11;d8s10;d9;s11;s15;s16;;;s18;s19;s12s17;s18s19;s13s14s23;s20s21s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s26;/rC:;8.1341,4.3074,0;7.2808,3.7752,0;0,1.0058,0;.868,-.4978,0;8.0972,5.3073,0;6.3906,4.2429,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;7.2149,5.7814,0;6.3622,5.248,0;1.736,1.0058,0;3.2858,.5023,0;7.1795,6.7808,0;6.2934,7.2546,0;5.4408,6.7213,0;3.1958,3.9805,0;4.1166,2.5101,0;4.0477,4.514,0;4.9686,3.0436,0;5.4743,5.7142,0;3.2346,2.9813,0;2.6938,1.3169,0;4.9384,4.0483,0;4.2858,.5024,0;-.4327,-.2506,0;8.5757,4.0729,0;7.2992,3.2756,0;-.4337,1.2545,0;.8677,-.9978,0;8.5215,5.5717,0;5.9664,3.9783,0;.868,2.0138,0;2.8483,-.788,0;7.3347,7.2561,0;7.6746,6.7109,0;5.9591,7.6264,0;6.6018,7.6482,0;4.9516,6.6178,0;5.2536,7.185,0;2.707,3.8752,0;3.0076,4.4438,0;4.4512,2.1385,0;3.8084,2.1164,0;3.7121,4.8846,0;4.3536,4.9096,0;5.4579,3.1461,0;5.1554,2.5798,0;4.9791,5.7835,0;2.7393,3.0499,0;5.4335,3.9782,0;4.5358,.0694,0;

Duplicates CHEMBL101118_s0_p0_t1;CHEMBL101118_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101118_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101118_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101118_s0_p0_t1.sdf

Formula	C₂₃H₂₇N₂O
MW	347.48
InChIKey	PSKZIKGKBXVYTB-VVAIPLNBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	5.2135
PSA	29.6
MR	111.871
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.77774
PM7_Total_Energy_ev	-3850.42799
PM7_Electronic_Energy_ev	-33658.09027
PM7_Dipole_Debye	8.33203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.717
PM7_LUMO_Energy_ev	-3.656
PM7_COSMO_Area_square_ang	367.59
PM7_COSMO_Volue_cubic_ang	441.07
PM7_Electron_Affinity_ev	3.656
PM7_Ionization_Energy_ev	10.717
PM7_Energy_Gap_ev	7.061
PM7_Global_Hardness_ev	3.5305
PM7_Global_Softness_ev	0.283245999150262
PM7_Chemical_Potential_ev	-7.1865
PM7_Electronigativity_ev	7.1865
PM7_Back_Donation_Energy_ev	-0.882625
PM7_Electrophilicity_ev	7.3142305976490585
OPENEYE_Name	1-[1-[(1~{S})-tetralin-1-yl]piperidin-1-ium-4-yl]indol-2-ol
SMILES	c1ccc2c(c1)cc(n2C3CC[NH+](CC3)C4c5ccccc5CCC4)O
Canonical_SMILES	Oc1cc2c(n1[C@@H]1CC[N@H+](CC1)[C@H]1CCCc3c1cccc3)cccc2
InChI	1/C23H26N2O/c26-23-16-18-7-2-4-10-21(18)25(23)19-12-14-24(15-13-19)22-11-5-8-17-6-1-3-9-20(17)22/h1-4,6-7,9-10,16,19,22,26H,5,8,11-15H2/p+1/fC23H27N2O/h24H/q+1
InChI_3D	1S/C23H26N2O/c26-23-16-18-7-2-4-10-21(18)25(23)19-12-14-24(15-13-19)22-11-5-8-17-6-1-3-9-20(17)22/h1-4,6-7,9-10,16,19,22,26H,5,8,11-15H2/p+1/t22-/m0/s1
AuxInfo	1/1/N:2,1,3,4,16,6,5,15,7,8,17,18,19,20,21,9,11,10,23,12,13,22,14,25,24,26/E:(12,13)(14,15)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;;d5s9;d6;d7s11;d8s10;d9;s11;s15;s16;;;s18;s19;s12s17;s18s19;s13s14s23;s20s21s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s26;/rC:;8.1341,4.3074,0;7.2808,3.7752,0;0,1.0058,0;.868,-.4978,0;8.0972,5.3073,0;6.3906,4.2429,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;7.2149,5.7814,0;6.3622,5.248,0;1.736,1.0058,0;3.2858,.5023,0;7.1795,6.7808,0;6.2934,7.2546,0;5.4408,6.7213,0;3.1958,3.9805,0;4.1166,2.5101,0;4.0477,4.514,0;4.9686,3.0436,0;5.4743,5.7142,0;3.2346,2.9813,0;2.6938,1.3169,0;4.9384,4.0483,0;4.2858,.5024,0;-.4327,-.2506,0;8.5757,4.0729,0;7.2992,3.2756,0;-.4337,1.2545,0;.8677,-.9978,0;8.5215,5.5717,0;5.9664,3.9783,0;.868,2.0138,0;2.8483,-.788,0;7.3347,7.2561,0;7.6746,6.7109,0;5.9591,7.6264,0;6.6018,7.6482,0;4.9516,6.6178,0;5.2536,7.185,0;2.707,3.8752,0;3.0076,4.4438,0;4.4512,2.1385,0;3.8084,2.1164,0;3.7121,4.8846,0;4.3536,4.9096,0;5.4579,3.1461,0;5.1554,2.5798,0;4.9791,5.7835,0;2.7393,3.0499,0;5.4335,3.9782,0;4.5358,.0694,0;
Duplicates	CHEMBL101118_s0_p0_t1;CHEMBL101118_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101118_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101118_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101118_s0_p0_t1.sdf