CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102877_s0_p0 (2988)

Formula C₁₃H₁₉NO₂

MW 221.3

InChIKey XBHKBTCXRYPZMX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 2.6086

PSA 44.48

MR 64.3724

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.8758

PM7_Total_Energy_ev -2629.85579

PM7_Electronic_Energy_ev -17514.57078

PM7_Dipole_Debye 3.83409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.31

PM7_LUMO_Energy_ev 0.057

PM7_COSMO_Area_square_ang 263.66

PM7_COSMO_Volue_cubic_ang 285.44

PM7_Electron_Affinity_ev -0.057

PM7_Ionization_Energy_ev 8.31

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -4.1265

PM7_Electronigativity_ev 4.1265

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 2.0351383112226604

OPENEYE_Name (2~{S})-1-[(2~{R})-5-methoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]propan-2-amine

SMILES c1c2c(cc(c1OC)CC(C)N)OC(C2)C

Canonical_SMILES COc1cc2C[C@H](Oc2cc1C[C@@H](N)C)C

InChI 1/C13H19NO2/c1-8(14)4-10-7-13-11(5-9(2)16-13)6-12(10)15-3/h6-9H,4-5,14H2,1-3H3

InChI_3D 1S/C13H19NO2/c1-8(14)4-10-7-13-11(5-9(2)16-13)6-12(10)15-3/h6-9H,4-5,14H2,1-3H3/t8-,9+/m0/s1

AuxInfo 1/0/N:10,9,11,12,7,1,2,13,8,4,3,6,5,14,16,15/rA:35cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;s7;s8;;;s4;s10s12;s13;s5s8;s6s11;s1;s2;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;;2.6938,-.3125,0;3.2858,.5023,0;4.5862,1.6734,0;-3.2531,2.8712,0;-1.732,-.0025,0;-1.5181,1.8763,0;-2.3856,2.3738,0;-1.8882,3.2413,0;2.6938,1.3169,0;-.8653,-.5013,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;4.9208,1.3018,0;4.2516,2.0449,0;4.9578,2.008,0;-3.5018,2.4375,0;-3.0044,3.3049,0;-3.6869,3.1199,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-1.7668,1.4426,0;-1.2694,2.3101,0;-2.6343,1.94,0;-2.1395,3.6735,0;-1.3882,3.2427,0;

Duplicates CHEMBL102877_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102877_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102877_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102877_s0_p0.sdf

Formula	C₁₃H₁₉NO₂
MW	221.3
InChIKey	XBHKBTCXRYPZMX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	2.6086
PSA	44.48
MR	64.3724
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.8758
PM7_Total_Energy_ev	-2629.85579
PM7_Electronic_Energy_ev	-17514.57078
PM7_Dipole_Debye	3.83409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.31
PM7_LUMO_Energy_ev	0.057
PM7_COSMO_Area_square_ang	263.66
PM7_COSMO_Volue_cubic_ang	285.44
PM7_Electron_Affinity_ev	-0.057
PM7_Ionization_Energy_ev	8.31
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-4.1265
PM7_Electronigativity_ev	4.1265
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	2.0351383112226604
OPENEYE_Name	(2~{S})-1-[(2~{R})-5-methoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]propan-2-amine
SMILES	c1c2c(cc(c1OC)CC(C)N)OC(C2)C
Canonical_SMILES	COc1cc2C[C@H](Oc2cc1C[C@@H](N)C)C
InChI	1/C13H19NO2/c1-8(14)4-10-7-13-11(5-9(2)16-13)6-12(10)15-3/h6-9H,4-5,14H2,1-3H3
InChI_3D	1S/C13H19NO2/c1-8(14)4-10-7-13-11(5-9(2)16-13)6-12(10)15-3/h6-9H,4-5,14H2,1-3H3/t8-,9+/m0/s1
AuxInfo	1/0/N:10,9,11,12,7,1,2,13,8,4,3,6,5,14,16,15/rA:35cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;s7;s8;;;s4;s10s12;s13;s5s8;s6s11;s1;s2;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;;2.6938,-.3125,0;3.2858,.5023,0;4.5862,1.6734,0;-3.2531,2.8712,0;-1.732,-.0025,0;-1.5181,1.8763,0;-2.3856,2.3738,0;-1.8882,3.2413,0;2.6938,1.3169,0;-.8653,-.5013,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;4.9208,1.3018,0;4.2516,2.0449,0;4.9578,2.008,0;-3.5018,2.4375,0;-3.0044,3.3049,0;-3.6869,3.1199,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-1.7668,1.4426,0;-1.2694,2.3101,0;-2.6343,1.94,0;-2.1395,3.6735,0;-1.3882,3.2427,0;
Duplicates	CHEMBL102877_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102877_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102877_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102877_s0_p0.sdf