CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199743_s0_p7 (2542738)

Formula C₁₄H₁₈NO

MW 216.3

InChIKey STRVIZPVROUMLH-DZZXAURENA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 1.3429

PSA 25.84

MR 66.5894

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.23364

PM7_Total_Energy_ev -2435.96307

PM7_Electronic_Energy_ev -17033.21846

PM7_Dipole_Debye 7.16297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.422

PM7_LUMO_Energy_ev -3.993

PM7_COSMO_Area_square_ang 256.8

PM7_COSMO_Volue_cubic_ang 288.9

PM7_Electron_Affinity_ev 3.993

PM7_Ionization_Energy_ev 12.422

PM7_Energy_Gap_ev 8.429

PM7_Global_Hardness_ev 4.2145

PM7_Global_Softness_ev 0.23727607070826906

PM7_Chemical_Potential_ev -8.2075

PM7_Electronigativity_ev 8.2075

PM7_Back_Donation_Energy_ev -1.053625

PM7_Electrophilicity_ev 7.991820648950053

OPENEYE_Name [(4~{R})-3,3-dimethylchroman-4-yl]-prop-2-ynyl-ammonium

SMILES C#CC[NH2+]C1c2ccccc2OCC1(C)C

Canonical_SMILES C#CC[NH2+][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/p+1/fC14H18NO/h15H/q+1

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/p+1/t13-/m0/s1

AuxInfo 1/1/N:1,12,13,2,3,4,5,6,14,9,7,8,10,11,15,16/E:(2,3)/F:m/E:m/rA:34cCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/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;s15;/rC:.0244,-3.5614,0;.6689,-2.7969,0;;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;1.3135,-2.0323,0;1.958,-1.2678,0;2.6052,1.5109,0;-.2979,-3.9437,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;3.6497,1.4728,0;3.9696,.9156,0;2.9228,-.8872,0;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;.9312,-1.71,0;1.6958,-2.3546,0;2.3403,-1.59,0;1.5758,-.9455,0;

Duplicates CHEMBL5199743_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199743_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199743_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199743_s0_p7.sdf

Formula	C₁₄H₁₈NO
MW	216.3
InChIKey	STRVIZPVROUMLH-DZZXAURENA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	1.3429
PSA	25.84
MR	66.5894
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.23364
PM7_Total_Energy_ev	-2435.96307
PM7_Electronic_Energy_ev	-17033.21846
PM7_Dipole_Debye	7.16297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.422
PM7_LUMO_Energy_ev	-3.993
PM7_COSMO_Area_square_ang	256.8
PM7_COSMO_Volue_cubic_ang	288.9
PM7_Electron_Affinity_ev	3.993
PM7_Ionization_Energy_ev	12.422
PM7_Energy_Gap_ev	8.429
PM7_Global_Hardness_ev	4.2145
PM7_Global_Softness_ev	0.23727607070826906
PM7_Chemical_Potential_ev	-8.2075
PM7_Electronigativity_ev	8.2075
PM7_Back_Donation_Energy_ev	-1.053625
PM7_Electrophilicity_ev	7.991820648950053
OPENEYE_Name	[(4~{R})-3,3-dimethylchroman-4-yl]-prop-2-ynyl-ammonium
SMILES	C#CC[NH2+]C1c2ccccc2OCC1(C)C
Canonical_SMILES	C#CC[NH2+][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/p+1/fC14H18NO/h15H/q+1
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/p+1/t13-/m0/s1
AuxInfo	1/1/N:1,12,13,2,3,4,5,6,14,9,7,8,10,11,15,16/E:(2,3)/F:m/E:m/rA:34cCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/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;s15;/rC:.0244,-3.5614,0;.6689,-2.7969,0;;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;1.3135,-2.0323,0;1.958,-1.2678,0;2.6052,1.5109,0;-.2979,-3.9437,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;3.6497,1.4728,0;3.9696,.9156,0;2.9228,-.8872,0;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;.9312,-1.71,0;1.6958,-2.3546,0;2.3403,-1.59,0;1.5758,-.9455,0;
Duplicates	CHEMBL5199743_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199743_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199743_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199743_s0_p7.sdf