CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193164_s0_p0 (2535632)

Formula C₁₂H₁₇NO

MW 191.27

InChIKey PEBQLQPWCPCWDX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 3.1137

PSA 35.25

MR 57.6204

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.32669

PM7_Total_Energy_ev -2185.24121

PM7_Electronic_Energy_ev -14346.05498

PM7_Dipole_Debye 0.99942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.735

PM7_LUMO_Energy_ev 0.053

PM7_COSMO_Area_square_ang 226.8

PM7_COSMO_Volue_cubic_ang 250.21

PM7_Electron_Affinity_ev -0.053

PM7_Ionization_Energy_ev 8.735

PM7_Energy_Gap_ev 8.788

PM7_Global_Hardness_ev 4.394

PM7_Global_Softness_ev 0.2275830678197542

PM7_Chemical_Potential_ev -4.341

PM7_Electronigativity_ev 4.341

PM7_Back_Donation_Energy_ev -1.0985

PM7_Electrophilicity_ev 2.144319640418753

OPENEYE_Name (4~{R})-3,3,6-trimethylchroman-4-amine

SMILES c1cc2c(cc1C)C(C(CO2)(C)C)N

Canonical_SMILES Cc1ccc2c(c1)[C@H](N)C(CO2)(C)C

InChI 1/C12H17NO/c1-8-4-5-10-9(6-8)11(13)12(2,3)7-14-10/h4-6,11H,7,13H2,1-3H3

InChI_3D 1S/C12H17NO/c1-8-4-5-10-9(6-8)11(13)12(2,3)7-14-10/h4-6,11H,7,13H2,1-3H3/t11-/m0/s1

AuxInfo 1/0/N:10,11,12,1,2,3,7,5,4,6,8,9,13,14/E:(2,3)/rA:31cCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s4;s7s8;s5;s9;s9;s8;s6s7;s1;s2;s3;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:0,1.0057,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.7374,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8653,-.5013,0;5.2002,.2965,0;3.8152,-.9444,0;1.4746,-1.8412,0;2.6052,1.5109,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;3.6497,1.4728,0;3.9696,.9156,0;2.9228,-.8872,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;4.2856,-.7748,0;3.9847,-1.4147,0;3.3448,-1.1139,0;1.6445,-2.3114,0;.9824,-1.7532,0;

Duplicates CHEMBL5193164_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193164_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193164_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193164_s0_p0.sdf

Formula	C₁₂H₁₇NO
MW	191.27
InChIKey	PEBQLQPWCPCWDX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	3.1137
PSA	35.25
MR	57.6204
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.32669
PM7_Total_Energy_ev	-2185.24121
PM7_Electronic_Energy_ev	-14346.05498
PM7_Dipole_Debye	0.99942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.735
PM7_LUMO_Energy_ev	0.053
PM7_COSMO_Area_square_ang	226.8
PM7_COSMO_Volue_cubic_ang	250.21
PM7_Electron_Affinity_ev	-0.053
PM7_Ionization_Energy_ev	8.735
PM7_Energy_Gap_ev	8.788
PM7_Global_Hardness_ev	4.394
PM7_Global_Softness_ev	0.2275830678197542
PM7_Chemical_Potential_ev	-4.341
PM7_Electronigativity_ev	4.341
PM7_Back_Donation_Energy_ev	-1.0985
PM7_Electrophilicity_ev	2.144319640418753
OPENEYE_Name	(4~{R})-3,3,6-trimethylchroman-4-amine
SMILES	c1cc2c(cc1C)C(C(CO2)(C)C)N
Canonical_SMILES	Cc1ccc2c(c1)[C@H](N)C(CO2)(C)C
InChI	1/C12H17NO/c1-8-4-5-10-9(6-8)11(13)12(2,3)7-14-10/h4-6,11H,7,13H2,1-3H3
InChI_3D	1S/C12H17NO/c1-8-4-5-10-9(6-8)11(13)12(2,3)7-14-10/h4-6,11H,7,13H2,1-3H3/t11-/m0/s1
AuxInfo	1/0/N:10,11,12,1,2,3,7,5,4,6,8,9,13,14/E:(2,3)/rA:31cCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s4;s7s8;s5;s9;s9;s8;s6s7;s1;s2;s3;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:0,1.0057,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.7374,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8653,-.5013,0;5.2002,.2965,0;3.8152,-.9444,0;1.4746,-1.8412,0;2.6052,1.5109,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;3.6497,1.4728,0;3.9696,.9156,0;2.9228,-.8872,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;4.2856,-.7748,0;3.9847,-1.4147,0;3.3448,-1.1139,0;1.6445,-2.3114,0;.9824,-1.7532,0;
Duplicates	CHEMBL5193164_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193164_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193164_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193164_s0_p0.sdf