CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191813_s0_p7 (2534150)

Formula C₁₇H₂₀NO₂

MW 270.35

InChIKey INKJBQZFRXPEKV-XZYAJLMVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 1

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 2.26

logP 3.3209

PSA 46.07

MR 84.0922

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.24025

PM7_Total_Energy_ev -3128.24827

PM7_Electronic_Energy_ev -24055.74644

PM7_Dipole_Debye 17.88247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.836

PM7_LUMO_Energy_ev -3.734

PM7_COSMO_Area_square_ang 283.7

PM7_COSMO_Volue_cubic_ang 330.68

PM7_Electron_Affinity_ev 3.734

PM7_Ionization_Energy_ev 10.836

PM7_Energy_Gap_ev 7.102

PM7_Global_Hardness_ev 3.551

PM7_Global_Softness_ev 0.28161081385525205

PM7_Chemical_Potential_ev -7.285

PM7_Electronigativity_ev 7.285

PM7_Back_Donation_Energy_ev -0.88775

PM7_Electrophilicity_ev 7.472715432272599

OPENEYE_Name (4~{R})-spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidin-1-ium]-4-ol

SMILES c1ccc2c(c1)ccc3c2OC4(CC[NH2+]CC4)CC3O

Canonical_SMILES O[C@@H]1CC2(CC[NH2+]CC2)Oc2c1ccc1c2cccc1

InChI 1/C17H19NO2/c19-15-11-17(7-9-18-10-8-17)20-16-13-4-2-1-3-12(13)5-6-14(15)16/h1-6,15,18-19H,7-11H2/p+1/fC17H20NO2/h18H/q+1

InChI_3D 1S/C17H19NO2/c19-15-11-17(7-9-18-10-8-17)20-16-13-4-2-1-3-12(13)5-6-14(15)16/h1-6,15,18-19H,7-11H2/p+1/t15-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,11,12,14,15,13,7,8,9,16,10,17,18,20,19/E:(7,8)(9,10)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;;;;s11;s12;s9s13;s11s12s13;s14s15;s10s17;s16;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s20;s18;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;2.5,-.866,0;3,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.5,-2.5981,0;1.5,-2.5981,0;.5,-4.3301,0;2,-5.1962,0;2.5,-4.3301,0;0,-5.1962,0;1.5,-6.0622,0;3,-3.4641,0;1.5,-4.3301,0;.5,-6.0622,0;1,-3.4641,0;3.766,-2.8213,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.75,-.433,0;3.5,-1.7321,0;.0302,-4.1591,0;.5868,-3.8377,0;2.383,-4.8748,0;2.383,-5.5175,0;2.9698,-4.5011,0;2.4132,-4.8225,0;-.383,-5.5175,0;-.383,-4.8748,0;1.9698,-6.2332,0;1.4132,-6.5546,0;3.383,-3.7855,0;.5868,-6.5546,0;4.2359,-2.9923,0;.0301,-6.2332,0;

Duplicates CHEMBL5191813_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191813_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191813_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191813_s0_p7.sdf

Formula	C₁₇H₂₀NO₂
MW	270.35
InChIKey	INKJBQZFRXPEKV-XZYAJLMVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	1
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	2.26
logP	3.3209
PSA	46.07
MR	84.0922
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.24025
PM7_Total_Energy_ev	-3128.24827
PM7_Electronic_Energy_ev	-24055.74644
PM7_Dipole_Debye	17.88247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.836
PM7_LUMO_Energy_ev	-3.734
PM7_COSMO_Area_square_ang	283.7
PM7_COSMO_Volue_cubic_ang	330.68
PM7_Electron_Affinity_ev	3.734
PM7_Ionization_Energy_ev	10.836
PM7_Energy_Gap_ev	7.102
PM7_Global_Hardness_ev	3.551
PM7_Global_Softness_ev	0.28161081385525205
PM7_Chemical_Potential_ev	-7.285
PM7_Electronigativity_ev	7.285
PM7_Back_Donation_Energy_ev	-0.88775
PM7_Electrophilicity_ev	7.472715432272599
OPENEYE_Name	(4~{R})-spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidin-1-ium]-4-ol
SMILES	c1ccc2c(c1)ccc3c2OC4(CC[NH2+]CC4)CC3O
Canonical_SMILES	O[C@@H]1CC2(CC[NH2+]CC2)Oc2c1ccc1c2cccc1
InChI	1/C17H19NO2/c19-15-11-17(7-9-18-10-8-17)20-16-13-4-2-1-3-12(13)5-6-14(15)16/h1-6,15,18-19H,7-11H2/p+1/fC17H20NO2/h18H/q+1
InChI_3D	1S/C17H19NO2/c19-15-11-17(7-9-18-10-8-17)20-16-13-4-2-1-3-12(13)5-6-14(15)16/h1-6,15,18-19H,7-11H2/p+1/t15-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,11,12,14,15,13,7,8,9,16,10,17,18,20,19/E:(7,8)(9,10)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;;;;s11;s12;s9s13;s11s12s13;s14s15;s10s17;s16;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s20;s18;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;2.5,-.866,0;3,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.5,-2.5981,0;1.5,-2.5981,0;.5,-4.3301,0;2,-5.1962,0;2.5,-4.3301,0;0,-5.1962,0;1.5,-6.0622,0;3,-3.4641,0;1.5,-4.3301,0;.5,-6.0622,0;1,-3.4641,0;3.766,-2.8213,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.75,-.433,0;3.5,-1.7321,0;.0302,-4.1591,0;.5868,-3.8377,0;2.383,-4.8748,0;2.383,-5.5175,0;2.9698,-4.5011,0;2.4132,-4.8225,0;-.383,-5.5175,0;-.383,-4.8748,0;1.9698,-6.2332,0;1.4132,-6.5546,0;3.383,-3.7855,0;.5868,-6.5546,0;4.2359,-2.9923,0;.0301,-6.2332,0;
Duplicates	CHEMBL5191813_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191813_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191813_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191813_s0_p7.sdf