CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105434_s0_p7 (5640)

Formula C₁₃H₂₀NO₃

MW 238.31

InChIKey MQBIFSRHBOTBBZ-VDCPPPSUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 0.6834

PSA 66.3

MR 67.4854

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.38516

PM7_Total_Energy_ev -2932.61591

PM7_Electronic_Energy_ev -19775.26463

PM7_Dipole_Debye 13.20036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.591

PM7_LUMO_Energy_ev -3.561

PM7_COSMO_Area_square_ang 274.55

PM7_COSMO_Volue_cubic_ang 295.53

PM7_Electron_Affinity_ev 3.561

PM7_Ionization_Energy_ev 11.591

PM7_Energy_Gap_ev 8.03

PM7_Global_Hardness_ev 4.015

PM7_Global_Softness_ev 0.24906600249066002

PM7_Chemical_Potential_ev -7.576

PM7_Electronigativity_ev 7.576

PM7_Back_Donation_Energy_ev -1.00375

PM7_Electrophilicity_ev 7.147668244084683

OPENEYE_Name [(1~{S})-5,6-dihydroxyisochroman-1-yl]methyl-isopropyl-ammonium

SMILES c1cc(c(c2c1C(OCC2)C[NH2+]C(C)C)O)O

Canonical_SMILES CC([NH2+]C[C@H]1OCCc2c1ccc(c2O)O)C

InChI 1/C13H19NO3/c1-8(2)14-7-12-9-3-4-11(15)13(16)10(9)5-6-17-12/h3-4,8,12,14-16H,5-7H2,1-2H3/p+1/fC13H20NO3/h14H/q+1

InChI_3D 1S/C13H19NO3/c1-8(2)14-7-12-9-3-4-11(15)13(16)10(9)5-6-17-12/h3-4,8,12,14-16H,5-7H2,1-2H3/p+1/t12-/m1/s1

AuxInfo 1/1/N:10,11,1,2,7,8,12,13,3,4,5,9,6,14,16,17,15/E:(1,2)/F:m/E:m/rA:37cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s4;s7;s3;;;s9;s10s11;s12s13;s8s9;s5;s6;s1;s2;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s16;s17;s14;/rC:.868,1.5138,0;0,1.0057,0;1.7374,1.0057,0;1.736,-.0012,0;;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;2.6052,1.5109,0;1.4391,4.4503,0;-.0913,3.1628,0;1.9614,2.2761,0;.6739,3.8066,0;1.3177,3.0413,0;3.4774,1.0034,0;-.8653,-.5013,0;.8675,-1.4978,0;.8678,2.0138,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;2.927,1.8936,0;1.1173,4.8329,0;1.761,4.0677,0;1.8217,4.7722,0;.2306,2.7802,0;-.4132,3.5454,0;-.4739,2.8409,0;1.5788,1.9542,0;2.344,2.598,0;.352,4.1892,0;.9351,2.7195,0;-.8646,-1.0013,0;1.3004,-1.748,0;1.7003,3.3632,0;

Duplicates CHEMBL105434_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105434_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105434_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105434_s0_p7.sdf

Formula	C₁₃H₂₀NO₃
MW	238.31
InChIKey	MQBIFSRHBOTBBZ-VDCPPPSUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	0.6834
PSA	66.3
MR	67.4854
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.38516
PM7_Total_Energy_ev	-2932.61591
PM7_Electronic_Energy_ev	-19775.26463
PM7_Dipole_Debye	13.20036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.591
PM7_LUMO_Energy_ev	-3.561
PM7_COSMO_Area_square_ang	274.55
PM7_COSMO_Volue_cubic_ang	295.53
PM7_Electron_Affinity_ev	3.561
PM7_Ionization_Energy_ev	11.591
PM7_Energy_Gap_ev	8.03
PM7_Global_Hardness_ev	4.015
PM7_Global_Softness_ev	0.24906600249066002
PM7_Chemical_Potential_ev	-7.576
PM7_Electronigativity_ev	7.576
PM7_Back_Donation_Energy_ev	-1.00375
PM7_Electrophilicity_ev	7.147668244084683
OPENEYE_Name	[(1~{S})-5,6-dihydroxyisochroman-1-yl]methyl-isopropyl-ammonium
SMILES	c1cc(c(c2c1C(OCC2)C[NH2+]C(C)C)O)O
Canonical_SMILES	CC([NH2+]C[C@H]1OCCc2c1ccc(c2O)O)C
InChI	1/C13H19NO3/c1-8(2)14-7-12-9-3-4-11(15)13(16)10(9)5-6-17-12/h3-4,8,12,14-16H,5-7H2,1-2H3/p+1/fC13H20NO3/h14H/q+1
InChI_3D	1S/C13H19NO3/c1-8(2)14-7-12-9-3-4-11(15)13(16)10(9)5-6-17-12/h3-4,8,12,14-16H,5-7H2,1-2H3/p+1/t12-/m1/s1
AuxInfo	1/1/N:10,11,1,2,7,8,12,13,3,4,5,9,6,14,16,17,15/E:(1,2)/F:m/E:m/rA:37cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s4;s7;s3;;;s9;s10s11;s12s13;s8s9;s5;s6;s1;s2;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s16;s17;s14;/rC:.868,1.5138,0;0,1.0057,0;1.7374,1.0057,0;1.736,-.0012,0;;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;2.6052,1.5109,0;1.4391,4.4503,0;-.0913,3.1628,0;1.9614,2.2761,0;.6739,3.8066,0;1.3177,3.0413,0;3.4774,1.0034,0;-.8653,-.5013,0;.8675,-1.4978,0;.8678,2.0138,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;2.927,1.8936,0;1.1173,4.8329,0;1.761,4.0677,0;1.8217,4.7722,0;.2306,2.7802,0;-.4132,3.5454,0;-.4739,2.8409,0;1.5788,1.9542,0;2.344,2.598,0;.352,4.1892,0;.9351,2.7195,0;-.8646,-1.0013,0;1.3004,-1.748,0;1.7003,3.3632,0;
Duplicates	CHEMBL105434_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105434_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105434_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105434_s0_p7.sdf