CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101676_s0_p0_t1 (1797)

Formula C₂₃H₂₇N₂O

MW 347.48

InChIKey JKXULWLSEBPWGK-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 4.32

logP 4.6934

PSA 29.6

MR 111.871

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.76792

PM7_Total_Energy_ev -3850.47306

PM7_Electronic_Energy_ev -32950.24096

PM7_Dipole_Debye 6.00299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.761

PM7_LUMO_Energy_ev -3.598

PM7_COSMO_Area_square_ang 373.95

PM7_COSMO_Volue_cubic_ang 440.29

PM7_Electron_Affinity_ev 3.598

PM7_Ionization_Energy_ev 10.761

PM7_Energy_Gap_ev 7.163

PM7_Global_Hardness_ev 3.5815

PM7_Global_Softness_ev 0.27921262041044254

PM7_Chemical_Potential_ev -7.1795

PM7_Electronigativity_ev 7.1795

PM7_Back_Donation_Energy_ev -0.895375

PM7_Electrophilicity_ev 7.196038007817953

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

SMILES c1ccc2c(c1)cc(n2C3CC[NH+](CC3)C4Cc5ccccc5CC4)O

Canonical_SMILES Oc1cc2c(n1[C@@H]1CC[N@H+](CC1)[C@@H]1CCc3c(C1)cccc3)cccc2

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

InChI_3D 1S/C23H26N2O/c26-23-16-19-7-3-4-8-22(19)25(23)20-11-13-24(14-12-20)21-10-9-17-5-1-2-6-18(17)15-21/h1-8,16,20-21,26H,9-15H2/p+1/t21-/m1/s1

AuxInfo 1/1/N:2,3,1,4,6,7,5,8,15,17,18,19,20,21,16,9,11,12,10,22,23,13,14,25,24,26/E:(11,12)(13,14)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;;d5s9;d6;d7s11;d8s10;d9;s11;s12;s15;;;s18;s19;s18s19;s16s17;s13s14s22;s20s21s23;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:;8.9071,6.8531,0;8.9452,5.8481,0;0,1.0058,0;.868,-.4978,0;8.0209,7.3176,0;8.0972,5.3078,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;7.1712,6.7872,0;7.2107,5.7823,0;1.736,1.0058,0;3.2858,.5023,0;6.2862,7.2529,0;6.3651,5.2431,0;5.4349,6.7191,0;3.1958,3.9805,0;4.1166,2.5101,0;4.0477,4.514,0;4.9686,3.0436,0;3.2346,2.9813,0;5.4743,5.7142,0;2.6938,1.3169,0;4.9384,4.0483,0;4.2858,.5024,0;-.4327,-.2506,0;9.3299,7.1199,0;9.3881,5.616,0;-.4337,1.2545,0;.8677,-.9978,0;8.0021,7.8173,0;8.1162,4.8081,0;.868,2.0138,0;2.8483,-.788,0;5.9508,7.6237,0;6.5927,7.6479,0;6.7022,4.8739,0;6.0591,4.8477,0;4.9462,6.6135,0;5.2464,7.1823,0;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;2.7393,3.0499,0;4.9789,5.782,0;5.4335,3.9782,0;4.5358,.0694,0;

Duplicates CHEMBL101676_s0_p0_t1;CHEMBL101676_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101676_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101676_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101676_s0_p0_t1.sdf

Formula	C₂₃H₂₇N₂O
MW	347.48
InChIKey	JKXULWLSEBPWGK-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	4.32
logP	4.6934
PSA	29.6
MR	111.871
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.76792
PM7_Total_Energy_ev	-3850.47306
PM7_Electronic_Energy_ev	-32950.24096
PM7_Dipole_Debye	6.00299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.761
PM7_LUMO_Energy_ev	-3.598
PM7_COSMO_Area_square_ang	373.95
PM7_COSMO_Volue_cubic_ang	440.29
PM7_Electron_Affinity_ev	3.598
PM7_Ionization_Energy_ev	10.761
PM7_Energy_Gap_ev	7.163
PM7_Global_Hardness_ev	3.5815
PM7_Global_Softness_ev	0.27921262041044254
PM7_Chemical_Potential_ev	-7.1795
PM7_Electronigativity_ev	7.1795
PM7_Back_Donation_Energy_ev	-0.895375
PM7_Electrophilicity_ev	7.196038007817953
OPENEYE_Name	1-[1-[(2~{R})-tetralin-2-yl]piperidin-1-ium-4-yl]indol-2-ol
SMILES	c1ccc2c(c1)cc(n2C3CC[NH+](CC3)C4Cc5ccccc5CC4)O
Canonical_SMILES	Oc1cc2c(n1[C@@H]1CC[N@H+](CC1)[C@@H]1CCc3c(C1)cccc3)cccc2
InChI	1/C23H26N2O/c26-23-16-19-7-3-4-8-22(19)25(23)20-11-13-24(14-12-20)21-10-9-17-5-1-2-6-18(17)15-21/h1-8,16,20-21,26H,9-15H2/p+1/fC23H27N2O/h24H/q+1
InChI_3D	1S/C23H26N2O/c26-23-16-19-7-3-4-8-22(19)25(23)20-11-13-24(14-12-20)21-10-9-17-5-1-2-6-18(17)15-21/h1-8,16,20-21,26H,9-15H2/p+1/t21-/m1/s1
AuxInfo	1/1/N:2,3,1,4,6,7,5,8,15,17,18,19,20,21,16,9,11,12,10,22,23,13,14,25,24,26/E:(11,12)(13,14)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;;d5s9;d6;d7s11;d8s10;d9;s11;s12;s15;;;s18;s19;s18s19;s16s17;s13s14s22;s20s21s23;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:;8.9071,6.8531,0;8.9452,5.8481,0;0,1.0058,0;.868,-.4978,0;8.0209,7.3176,0;8.0972,5.3078,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;7.1712,6.7872,0;7.2107,5.7823,0;1.736,1.0058,0;3.2858,.5023,0;6.2862,7.2529,0;6.3651,5.2431,0;5.4349,6.7191,0;3.1958,3.9805,0;4.1166,2.5101,0;4.0477,4.514,0;4.9686,3.0436,0;3.2346,2.9813,0;5.4743,5.7142,0;2.6938,1.3169,0;4.9384,4.0483,0;4.2858,.5024,0;-.4327,-.2506,0;9.3299,7.1199,0;9.3881,5.616,0;-.4337,1.2545,0;.8677,-.9978,0;8.0021,7.8173,0;8.1162,4.8081,0;.868,2.0138,0;2.8483,-.788,0;5.9508,7.6237,0;6.5927,7.6479,0;6.7022,4.8739,0;6.0591,4.8477,0;4.9462,6.6135,0;5.2464,7.1823,0;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;2.7393,3.0499,0;4.9789,5.782,0;5.4335,3.9782,0;4.5358,.0694,0;
Duplicates	CHEMBL101676_s0_p0_t1;CHEMBL101676_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101676_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101676_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101676_s0_p0_t1.sdf