CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101480_s0_p0 (1564)

Formula C₁₄H₂₁NO₂

MW 235.33

InChIKey BLVMMLMFXYKMPX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.4164

PSA 21.7

MR 72.524

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.40854

PM7_Total_Energy_ev -2779.24378

PM7_Electronic_Energy_ev -18961.9741

PM7_Dipole_Debye 2.77237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev 0.188

PM7_COSMO_Area_square_ang 287.08

PM7_COSMO_Volue_cubic_ang 306.15

PM7_Electron_Affinity_ev -0.188

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 9.054

PM7_Global_Hardness_ev 4.527

PM7_Global_Softness_ev 0.2208968411751712

PM7_Chemical_Potential_ev -4.339

PM7_Electronigativity_ev 4.339

PM7_Back_Donation_Energy_ev -1.13175

PM7_Electrophilicity_ev 2.079403688977248

OPENEYE_Name (2~{R},4~{R})-2-(3-methoxyphenyl)-4-propyl-morpholine

SMILES c1cc(cc(c1)OC)C2CN(CCO2)CCC

Canonical_SMILES CCCN1CCO[C@@H](C1)c1cccc(c1)OC

InChI 1/C14H21NO2/c1-3-7-15-8-9-17-14(11-15)12-5-4-6-13(10-12)16-2/h4-6,10,14H,3,7-9,11H2,1-2H3

InChI_3D 1S/C14H21NO2/c1-3-7-15-8-9-17-14(11-15)12-5-4-6-13(10-12)16-2/h4-6,10,14H,3,7-9,11H2,1-2H3/t14-/m0/s1

AuxInfo 1/0/N:11,12,13,1,2,3,14,7,9,4,8,5,6,10,15,17,16/rA:38cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s5s8;;;s11;s13;s7s8s14;s9s10;s6s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:1.7837,3.6529,0;1.442,2.7131,0;2.774,3.825,0;3.0711,2.1156,0;2.0807,1.9435,0;3.4228,3.0572,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-3.4975,0;4.7523,4.1673,0;.8675,-2.4975,0;.8675,-1.4975,0;.8675,-.4975,0;.8675,1.5129,0;4.408,3.2284,0;1.4627,4.0363,0;.9494,2.6275,0;2.9448,4.2949,0;3.3904,1.7309,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;1.3675,-3.4975,0;.3675,-3.4975,0;.8675,-3.9975,0;4.2829,4.3395,0;5.2218,3.9951,0;4.9245,4.6367,0;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;

Duplicates CHEMBL101480_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101480_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101480_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101480_s0_p0.sdf

Formula	C₁₄H₂₁NO₂
MW	235.33
InChIKey	BLVMMLMFXYKMPX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.4164
PSA	21.7
MR	72.524
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.40854
PM7_Total_Energy_ev	-2779.24378
PM7_Electronic_Energy_ev	-18961.9741
PM7_Dipole_Debye	2.77237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	0.188
PM7_COSMO_Area_square_ang	287.08
PM7_COSMO_Volue_cubic_ang	306.15
PM7_Electron_Affinity_ev	-0.188
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	9.054
PM7_Global_Hardness_ev	4.527
PM7_Global_Softness_ev	0.2208968411751712
PM7_Chemical_Potential_ev	-4.339
PM7_Electronigativity_ev	4.339
PM7_Back_Donation_Energy_ev	-1.13175
PM7_Electrophilicity_ev	2.079403688977248
OPENEYE_Name	(2~{R},4~{R})-2-(3-methoxyphenyl)-4-propyl-morpholine
SMILES	c1cc(cc(c1)OC)C2CN(CCO2)CCC
Canonical_SMILES	CCCN1CCO[C@@H](C1)c1cccc(c1)OC
InChI	1/C14H21NO2/c1-3-7-15-8-9-17-14(11-15)12-5-4-6-13(10-12)16-2/h4-6,10,14H,3,7-9,11H2,1-2H3
InChI_3D	1S/C14H21NO2/c1-3-7-15-8-9-17-14(11-15)12-5-4-6-13(10-12)16-2/h4-6,10,14H,3,7-9,11H2,1-2H3/t14-/m0/s1
AuxInfo	1/0/N:11,12,13,1,2,3,14,7,9,4,8,5,6,10,15,17,16/rA:38cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s5s8;;;s11;s13;s7s8s14;s9s10;s6s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:1.7837,3.6529,0;1.442,2.7131,0;2.774,3.825,0;3.0711,2.1156,0;2.0807,1.9435,0;3.4228,3.0572,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-3.4975,0;4.7523,4.1673,0;.8675,-2.4975,0;.8675,-1.4975,0;.8675,-.4975,0;.8675,1.5129,0;4.408,3.2284,0;1.4627,4.0363,0;.9494,2.6275,0;2.9448,4.2949,0;3.3904,1.7309,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;1.3675,-3.4975,0;.3675,-3.4975,0;.8675,-3.9975,0;4.2829,4.3395,0;5.2218,3.9951,0;4.9245,4.6367,0;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;
Duplicates	CHEMBL101480_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101480_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101480_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101480_s0_p0.sdf