CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101617_s0_p7 (1726)

Formula C₁₇H₂₀NO₂

MW 270.35

InChIKey CVDKFLYPLGVMEO-XZYAJLMVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 1.7187

PSA 57.07

MR 81.2734

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.83013

PM7_Total_Energy_ev -3128.45946

PM7_Electronic_Energy_ev -22062.41088

PM7_Dipole_Debye 7.23352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.48

PM7_LUMO_Energy_ev -3.958

PM7_COSMO_Area_square_ang 306.38

PM7_COSMO_Volue_cubic_ang 336.65

PM7_Electron_Affinity_ev 3.958

PM7_Ionization_Energy_ev 11.48

PM7_Energy_Gap_ev 7.522

PM7_Global_Hardness_ev 3.761

PM7_Global_Softness_ev 0.2658867322520606

PM7_Chemical_Potential_ev -7.719

PM7_Electronigativity_ev 7.719

PM7_Back_Donation_Energy_ev -0.94025

PM7_Electrophilicity_ev 7.921159399095985

OPENEYE_Name benzyl-[(2~{S})-5,6-dihydroxytetralin-2-yl]ammonium

SMILES c1ccc(cc1)C[NH2+]C2Cc3ccc(c(c3CC2)O)O

Canonical_SMILES Oc1ccc2c(c1O)CC[C@@H](C2)[NH2+]Cc1ccccc1

InChI 1/C17H19NO2/c19-16-9-6-13-10-14(7-8-15(13)17(16)20)18-11-12-4-2-1-3-5-12/h1-6,9,14,18-20H,7-8,10-11H2/p+1/fC17H20NO2/h18H/q+1

InChI_3D 1S/C17H19NO2/c19-16-9-6-13-10-14(7-8-15(13)17(16)20)18-11-12-4-2-1-3-5-12/h1-6,9,14,18-20H,7-8,10-11H2/p+1/t14-/m0/s1

AuxInfo 1/1/N:1,2,3,5,6,4,15,14,7,13,17,10,8,16,9,11,12,18,19,20/E:(2,3)(4,5)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d8;d5s6;s7;s9d11;s8;s9;s14;s13s15;s10;s16s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s19;s20;s18;/rC:5.4441,6.4208,0;6.089,5.6565,0;4.4587,6.25,0;.8679,1.5135,0;5.7452,4.712,0;4.1148,5.3055,0;0,1.0057,0;1.7358,1.0057,0;1.7371,0,0;4.7563,4.5317,0;;.8679,-.4978,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;4.4142,3.592,0;4.0722,2.6523,0;-.8653,-.5012,0;.8676,-1.4978,0;5.6151,6.8906,0;6.5813,5.744,0;4.1379,6.6336,0;.8679,2.0135,0;6.0677,4.3299,0;3.6222,5.2201,0;-.4337,1.2544,0;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;4.8841,3.4209,0;3.9444,3.763,0;3.6023,2.8234,0;-.8646,-1.0012,0;1.3005,-1.7479,0;4.542,2.4813,0;

Duplicates CHEMBL101617_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101617_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101617_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101617_s0_p7.sdf

Formula	C₁₇H₂₀NO₂
MW	270.35
InChIKey	CVDKFLYPLGVMEO-XZYAJLMVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	1.7187
PSA	57.07
MR	81.2734
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.83013
PM7_Total_Energy_ev	-3128.45946
PM7_Electronic_Energy_ev	-22062.41088
PM7_Dipole_Debye	7.23352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.48
PM7_LUMO_Energy_ev	-3.958
PM7_COSMO_Area_square_ang	306.38
PM7_COSMO_Volue_cubic_ang	336.65
PM7_Electron_Affinity_ev	3.958
PM7_Ionization_Energy_ev	11.48
PM7_Energy_Gap_ev	7.522
PM7_Global_Hardness_ev	3.761
PM7_Global_Softness_ev	0.2658867322520606
PM7_Chemical_Potential_ev	-7.719
PM7_Electronigativity_ev	7.719
PM7_Back_Donation_Energy_ev	-0.94025
PM7_Electrophilicity_ev	7.921159399095985
OPENEYE_Name	benzyl-[(2~{S})-5,6-dihydroxytetralin-2-yl]ammonium
SMILES	c1ccc(cc1)C[NH2+]C2Cc3ccc(c(c3CC2)O)O
Canonical_SMILES	Oc1ccc2c(c1O)CC[C@@H](C2)[NH2+]Cc1ccccc1
InChI	1/C17H19NO2/c19-16-9-6-13-10-14(7-8-15(13)17(16)20)18-11-12-4-2-1-3-5-12/h1-6,9,14,18-20H,7-8,10-11H2/p+1/fC17H20NO2/h18H/q+1
InChI_3D	1S/C17H19NO2/c19-16-9-6-13-10-14(7-8-15(13)17(16)20)18-11-12-4-2-1-3-5-12/h1-6,9,14,18-20H,7-8,10-11H2/p+1/t14-/m0/s1
AuxInfo	1/1/N:1,2,3,5,6,4,15,14,7,13,17,10,8,16,9,11,12,18,19,20/E:(2,3)(4,5)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d8;d5s6;s7;s9d11;s8;s9;s14;s13s15;s10;s16s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s19;s20;s18;/rC:5.4441,6.4208,0;6.089,5.6565,0;4.4587,6.25,0;.8679,1.5135,0;5.7452,4.712,0;4.1148,5.3055,0;0,1.0057,0;1.7358,1.0057,0;1.7371,0,0;4.7563,4.5317,0;;.8679,-.4978,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;4.4142,3.592,0;4.0722,2.6523,0;-.8653,-.5012,0;.8676,-1.4978,0;5.6151,6.8906,0;6.5813,5.744,0;4.1379,6.6336,0;.8679,2.0135,0;6.0677,4.3299,0;3.6222,5.2201,0;-.4337,1.2544,0;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;4.8841,3.4209,0;3.9444,3.763,0;3.6023,2.8234,0;-.8646,-1.0012,0;1.3005,-1.7479,0;4.542,2.4813,0;
Duplicates	CHEMBL101617_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101617_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101617_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101617_s0_p7.sdf