CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199743_s0_p0 (2542737)

Formula C₁₄H₁₇NO

MW 215.29

InChIKey STRVIZPVROUMLH-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 2.76

PSA 21.26

MR 65.3317

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.82007

PM7_Total_Energy_ev -2428.82476

PM7_Electronic_Energy_ev -16641.83308

PM7_Dipole_Debye 1.0698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev 0.02

PM7_COSMO_Area_square_ang 256.08

PM7_COSMO_Volue_cubic_ang 285.91

PM7_Electron_Affinity_ev -0.02

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 8.9

PM7_Global_Hardness_ev 4.45

PM7_Global_Softness_ev 0.2247191011235955

PM7_Chemical_Potential_ev -4.43

PM7_Electronigativity_ev 4.43

PM7_Back_Donation_Energy_ev -1.1125

PM7_Electrophilicity_ev 2.2050449438202246

OPENEYE_Name (4~{R})-3,3-dimethyl-~{N}-prop-2-ynyl-chroman-4-amine

SMILES C#CCNC1c2ccccc2OCC1(C)C

Canonical_SMILES C#CCN[C@H]1c2ccccc2OCC1(C)C

InChI 1/C14H17NO/c1-4-9-15-13-11-7-5-6-8-12(11)16-10-14(13,2)3/h1,5-8,13,15H,9-10H2,2-3H3

InChI_3D 1S/C14H17NO/c1-4-9-15-13-11-7-5-6-8-12(11)16-10-14(13,2)3/h1,5-8,13,15H,9-10H2,2-3H3/t13-/m0/s1

AuxInfo 1/0/N:1,12,13,2,3,4,5,6,14,9,7,8,10,11,15,16/E:(2,3)/rA:33cCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;s7;s9s10;s11;s11;s2;s10s14;s8s9;s1;s3;s4;s5;s6;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:2.6882,-4.6632,0;3.0332,-3.7246,0;;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2002,.2965,0;3.8152,-.9444,0;3.3782,-2.786,0;3.7232,-1.8474,0;2.6052,1.5109,0;2.5157,-5.1324,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;3.6497,1.4728,0;3.9696,.9156,0;2.2803,-.8855,0;5.1144,.7891,0;5.6928,.3822,0;5.2859,-.1961,0;4.2856,-.7748,0;3.3448,-1.1139,0;3.9847,-1.4147,0;3.8475,-2.9585,0;2.9089,-2.6134,0;4.2159,-1.7621,0;

Duplicates CHEMBL5199743_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199743_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199743_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199743_s0_p0.sdf

Formula	C₁₄H₁₇NO
MW	215.29
InChIKey	STRVIZPVROUMLH-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	2.76
PSA	21.26
MR	65.3317
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.82007
PM7_Total_Energy_ev	-2428.82476
PM7_Electronic_Energy_ev	-16641.83308
PM7_Dipole_Debye	1.0698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	0.02
PM7_COSMO_Area_square_ang	256.08
PM7_COSMO_Volue_cubic_ang	285.91
PM7_Electron_Affinity_ev	-0.02
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	8.9
PM7_Global_Hardness_ev	4.45
PM7_Global_Softness_ev	0.2247191011235955
PM7_Chemical_Potential_ev	-4.43
PM7_Electronigativity_ev	4.43
PM7_Back_Donation_Energy_ev	-1.1125
PM7_Electrophilicity_ev	2.2050449438202246
OPENEYE_Name	(4~{R})-3,3-dimethyl-~{N}-prop-2-ynyl-chroman-4-amine
SMILES	C#CCNC1c2ccccc2OCC1(C)C
Canonical_SMILES	C#CCN[C@H]1c2ccccc2OCC1(C)C
InChI	1/C14H17NO/c1-4-9-15-13-11-7-5-6-8-12(11)16-10-14(13,2)3/h1,5-8,13,15H,9-10H2,2-3H3
InChI_3D	1S/C14H17NO/c1-4-9-15-13-11-7-5-6-8-12(11)16-10-14(13,2)3/h1,5-8,13,15H,9-10H2,2-3H3/t13-/m0/s1
AuxInfo	1/0/N:1,12,13,2,3,4,5,6,14,9,7,8,10,11,15,16/E:(2,3)/rA:33cCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;s7;s9s10;s11;s11;s2;s10s14;s8s9;s1;s3;s4;s5;s6;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:2.6882,-4.6632,0;3.0332,-3.7246,0;;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2002,.2965,0;3.8152,-.9444,0;3.3782,-2.786,0;3.7232,-1.8474,0;2.6052,1.5109,0;2.5157,-5.1324,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;3.6497,1.4728,0;3.9696,.9156,0;2.2803,-.8855,0;5.1144,.7891,0;5.6928,.3822,0;5.2859,-.1961,0;4.2856,-.7748,0;3.3448,-1.1139,0;3.9847,-1.4147,0;3.8475,-2.9585,0;2.9089,-2.6134,0;4.2159,-1.7621,0;
Duplicates	CHEMBL5199743_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199743_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199743_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199743_s0_p0.sdf