CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111532_s0_p0 (12571)

Formula C₂₁H₂₈N₂O

MW 324.47

InChIKey SPMVURQMVHUPOT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 4.3676

PSA 49.49

MR 101.719

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.50062

PM7_Total_Energy_ev -3625.42455

PM7_Electronic_Energy_ev -29839.84127

PM7_Dipole_Debye 1.85975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.212

PM7_LUMO_Energy_ev 0.268

PM7_COSMO_Area_square_ang 372.94

PM7_COSMO_Volue_cubic_ang 428.59

PM7_Electron_Affinity_ev -0.268

PM7_Ionization_Energy_ev 8.212

PM7_Energy_Gap_ev 8.48

PM7_Global_Hardness_ev 4.24

PM7_Global_Softness_ev 0.2358490566037736

PM7_Chemical_Potential_ev -3.972

PM7_Electronigativity_ev 3.972

PM7_Back_Donation_Energy_ev -1.06

PM7_Electrophilicity_ev 1.8604698113207547

OPENEYE_Name (2~{S})-2-[2-(4-aminophenyl)ethyl-propyl-amino]tetralin-5-ol

SMILES c1cc2c(c(c1)O)CCC(C2)N(CCc3ccc(cc3)N)CCC

Canonical_SMILES CCCN([C@H]1CCc2c(C1)cccc2O)CCc1ccc(cc1)N

InChI 1/C21H28N2O/c1-2-13-23(14-12-16-6-8-18(22)9-7-16)19-10-11-20-17(15-19)4-3-5-21(20)24/h3-9,19,24H,2,10-15,22H2,1H3

InChI_3D 1S/C21H28N2O/c1-2-13-23(14-12-16-6-8-18(22)9-7-16)19-10-11-20-17(15-19)4-3-5-21(20)24/h3-9,19,24H,2,10-15,22H2,1H3/t19-/m0/s1

AuxInfo 1/0/N:17,19,1,2,7,3,4,5,6,15,14,18,21,20,13,10,8,11,16,9,12,22,23,24/E:(6,7)(8,9)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;d8;s3d4;s5d6;d7s9;s8;s9;s14;s13s15;;s10;s17;s18;s19;s11;s16s20s21;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:0,1.0057,0;.8679,1.5135,0;2.4888,5.8893,0;1.1596,4.7742,0;1.8427,6.6594,0;.5135,5.5442,0;;1.7358,1.0057,0;1.7371,0,0;2.144,4.9506,0;.8518,6.4907,0;.8679,-.4978,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;7.0266,3.173,0;2.7867,4.1845,0;6.0418,2.9995,0;3.4294,3.4184,0;5.057,2.8259,0;.2091,7.2568,0;4.0722,2.6523,0;.8676,-1.4978,0;-.4337,1.2544,0;.8679,2.0135,0;2.9813,5.9754,0;.9893,4.3041,0;2.0151,7.1287,0;.0214,5.456,0;-.4327,-.2506,0;2.2783,1.8942,0;2.922,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;6.9398,3.6655,0;7.1134,2.6806,0;7.519,3.2598,0;2.4036,3.8631,0;3.1697,4.5059,0;6.1286,2.5071,0;5.955,3.4919,0;3.0464,3.097,0;3.8125,3.7398,0;5.1438,2.3335,0;4.9702,3.3183,0;.3801,7.7267,0;-.2833,7.17,0;1.3005,-1.7479,0;

Duplicates CHEMBL111532_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111532_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111532_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111532_s0_p0.sdf

Formula	C₂₁H₂₈N₂O
MW	324.47
InChIKey	SPMVURQMVHUPOT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	4.3676
PSA	49.49
MR	101.719
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.50062
PM7_Total_Energy_ev	-3625.42455
PM7_Electronic_Energy_ev	-29839.84127
PM7_Dipole_Debye	1.85975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.212
PM7_LUMO_Energy_ev	0.268
PM7_COSMO_Area_square_ang	372.94
PM7_COSMO_Volue_cubic_ang	428.59
PM7_Electron_Affinity_ev	-0.268
PM7_Ionization_Energy_ev	8.212
PM7_Energy_Gap_ev	8.48
PM7_Global_Hardness_ev	4.24
PM7_Global_Softness_ev	0.2358490566037736
PM7_Chemical_Potential_ev	-3.972
PM7_Electronigativity_ev	3.972
PM7_Back_Donation_Energy_ev	-1.06
PM7_Electrophilicity_ev	1.8604698113207547
OPENEYE_Name	(2~{S})-2-[2-(4-aminophenyl)ethyl-propyl-amino]tetralin-5-ol
SMILES	c1cc2c(c(c1)O)CCC(C2)N(CCc3ccc(cc3)N)CCC
Canonical_SMILES	CCCN([C@H]1CCc2c(C1)cccc2O)CCc1ccc(cc1)N
InChI	1/C21H28N2O/c1-2-13-23(14-12-16-6-8-18(22)9-7-16)19-10-11-20-17(15-19)4-3-5-21(20)24/h3-9,19,24H,2,10-15,22H2,1H3
InChI_3D	1S/C21H28N2O/c1-2-13-23(14-12-16-6-8-18(22)9-7-16)19-10-11-20-17(15-19)4-3-5-21(20)24/h3-9,19,24H,2,10-15,22H2,1H3/t19-/m0/s1
AuxInfo	1/0/N:17,19,1,2,7,3,4,5,6,15,14,18,21,20,13,10,8,11,16,9,12,22,23,24/E:(6,7)(8,9)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;d8;s3d4;s5d6;d7s9;s8;s9;s14;s13s15;;s10;s17;s18;s19;s11;s16s20s21;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:0,1.0057,0;.8679,1.5135,0;2.4888,5.8893,0;1.1596,4.7742,0;1.8427,6.6594,0;.5135,5.5442,0;;1.7358,1.0057,0;1.7371,0,0;2.144,4.9506,0;.8518,6.4907,0;.8679,-.4978,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;7.0266,3.173,0;2.7867,4.1845,0;6.0418,2.9995,0;3.4294,3.4184,0;5.057,2.8259,0;.2091,7.2568,0;4.0722,2.6523,0;.8676,-1.4978,0;-.4337,1.2544,0;.8679,2.0135,0;2.9813,5.9754,0;.9893,4.3041,0;2.0151,7.1287,0;.0214,5.456,0;-.4327,-.2506,0;2.2783,1.8942,0;2.922,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;6.9398,3.6655,0;7.1134,2.6806,0;7.519,3.2598,0;2.4036,3.8631,0;3.1697,4.5059,0;6.1286,2.5071,0;5.955,3.4919,0;3.0464,3.097,0;3.8125,3.7398,0;5.1438,2.3335,0;4.9702,3.3183,0;.3801,7.7267,0;-.2833,7.17,0;1.3005,-1.7479,0;
Duplicates	CHEMBL111532_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111532_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111532_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111532_s0_p0.sdf