CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100774_s0_p0 (816)

Formula C₁₆H₂₅NO₂

MW 263.38

InChIKey FQBGTANVOKCHQY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 2.6455

PSA 32.7

MR 78.3378

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.32437

PM7_Total_Energy_ev -3079.20094

PM7_Electronic_Energy_ev -23497.41529

PM7_Dipole_Debye 3.05066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.504

PM7_LUMO_Energy_ev 0.53

PM7_COSMO_Area_square_ang 306.16

PM7_COSMO_Volue_cubic_ang 353.58

PM7_Electron_Affinity_ev -0.53

PM7_Ionization_Energy_ev 8.504

PM7_Energy_Gap_ev 9.034

PM7_Global_Hardness_ev 4.517

PM7_Global_Softness_ev 0.22138587558113793

PM7_Chemical_Potential_ev -3.987

PM7_Electronigativity_ev 3.987

PM7_Back_Donation_Energy_ev -1.12925

PM7_Electrophilicity_ev 1.7595936462253707

OPENEYE_Name 1-[(1~{S})-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclopentanol

SMILES c1cc(ccc1C(C2(CCCC2)O)CN(C)C)OC

Canonical_SMILES COc1ccc(cc1)[C@H](C1(O)CCCC1)CN(C)C

InChI 1/C16H25NO2/c1-17(2)12-15(16(18)10-4-5-11-16)13-6-8-14(19-3)9-7-13/h6-9,15,18H,4-5,10-12H2,1-3H3

InChI_3D 1S/C16H25NO2/c1-17(2)12-15(16(18)10-4-5-11-16)13-6-8-14(19-3)9-7-13/h6-9,15,18H,4-5,10-12H2,1-3H3/t15-/m1/s1

AuxInfo 1/0/N:12,13,14,7,8,1,2,3,4,9,10,15,5,6,16,11,17,18,19/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:44cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9s10;;;;;s5s11s15;s12s13s15;s11;s6s14;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.4011,-3.5585,0;-.6578,-4.23,0;-.9943,-2.6435,0;.2119,-3.7275,0;0,-2.75,0;2.5,-1.866,0;2.5,-.134,0;-.866,3.5104,0;1,-1,0;0,-1,0;2,-1,0;.9943,-2.6435,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6953,-3.9628,0;-1.834,-3.3085,0;-.3641,-4.6346,0;-1.0297,-4.5642,0;-1.4698,-2.4888,0;-.8898,-2.1545,0;.687,-3.5717,0;.416,-4.184,0;2.933,-1.616,0;2.067,-2.116,0;2.75,-2.299,0;2.933,-.384,0;2.067,.116,0;2.75,.299,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1,-.5,0;1,-1.5,0;-.5,-1,0;1.289,-3.0474,0;

Duplicates CHEMBL100774_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100774_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100774_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100774_s0_p0.sdf

Formula	C₁₆H₂₅NO₂
MW	263.38
InChIKey	FQBGTANVOKCHQY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	2.6455
PSA	32.7
MR	78.3378
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.32437
PM7_Total_Energy_ev	-3079.20094
PM7_Electronic_Energy_ev	-23497.41529
PM7_Dipole_Debye	3.05066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.504
PM7_LUMO_Energy_ev	0.53
PM7_COSMO_Area_square_ang	306.16
PM7_COSMO_Volue_cubic_ang	353.58
PM7_Electron_Affinity_ev	-0.53
PM7_Ionization_Energy_ev	8.504
PM7_Energy_Gap_ev	9.034
PM7_Global_Hardness_ev	4.517
PM7_Global_Softness_ev	0.22138587558113793
PM7_Chemical_Potential_ev	-3.987
PM7_Electronigativity_ev	3.987
PM7_Back_Donation_Energy_ev	-1.12925
PM7_Electrophilicity_ev	1.7595936462253707
OPENEYE_Name	1-[(1~{S})-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclopentanol
SMILES	c1cc(ccc1C(C2(CCCC2)O)CN(C)C)OC
Canonical_SMILES	COc1ccc(cc1)[C@H](C1(O)CCCC1)CN(C)C
InChI	1/C16H25NO2/c1-17(2)12-15(16(18)10-4-5-11-16)13-6-8-14(19-3)9-7-13/h6-9,15,18H,4-5,10-12H2,1-3H3
InChI_3D	1S/C16H25NO2/c1-17(2)12-15(16(18)10-4-5-11-16)13-6-8-14(19-3)9-7-13/h6-9,15,18H,4-5,10-12H2,1-3H3/t15-/m1/s1
AuxInfo	1/0/N:12,13,14,7,8,1,2,3,4,9,10,15,5,6,16,11,17,18,19/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:44cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9s10;;;;;s5s11s15;s12s13s15;s11;s6s14;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.4011,-3.5585,0;-.6578,-4.23,0;-.9943,-2.6435,0;.2119,-3.7275,0;0,-2.75,0;2.5,-1.866,0;2.5,-.134,0;-.866,3.5104,0;1,-1,0;0,-1,0;2,-1,0;.9943,-2.6435,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6953,-3.9628,0;-1.834,-3.3085,0;-.3641,-4.6346,0;-1.0297,-4.5642,0;-1.4698,-2.4888,0;-.8898,-2.1545,0;.687,-3.5717,0;.416,-4.184,0;2.933,-1.616,0;2.067,-2.116,0;2.75,-2.299,0;2.933,-.384,0;2.067,.116,0;2.75,.299,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1,-.5,0;1,-1.5,0;-.5,-1,0;1.289,-3.0474,0;
Duplicates	CHEMBL100774_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100774_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100774_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100774_s0_p0.sdf