CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100178_p0 (194)

Formula C₁₈H₂₁NO

MW 267.37

InChIKey VPMJRXBIGDTSRT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 4.0253

PSA 21.26

MR 85.6177

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.37092

PM7_Total_Energy_ev -2974.80808

PM7_Electronic_Energy_ev -22647.63304

PM7_Dipole_Debye 2.77216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.8

PM7_LUMO_Energy_ev 0.244

PM7_COSMO_Area_square_ang 302.52

PM7_COSMO_Volue_cubic_ang 351.65

PM7_Electron_Affinity_ev -0.244

PM7_Ionization_Energy_ev 8.8

PM7_Energy_Gap_ev 9.044

PM7_Global_Hardness_ev 4.522

PM7_Global_Softness_ev 0.22114108801415303

PM7_Chemical_Potential_ev -4.278

PM7_Electronigativity_ev 4.278

PM7_Back_Donation_Energy_ev -1.1305

PM7_Electrophilicity_ev 2.0235829279080053

OPENEYE_Name (2~{S},3~{S})-3-benzyloxy-2-phenyl-piperidine

SMILES c1ccc(cc1)C2C(CCCN2)OCc3ccccc3

Canonical_SMILES c1ccc(cc1)CO[C@H]1CCCN[C@H]1c1ccccc1

InChI 1/C18H21NO/c1-3-8-15(9-4-1)14-20-17-12-7-13-19-18(17)16-10-5-2-6-11-16/h1-6,8-11,17-19H,7,12-14H2

InChI_3D 1S/C18H21NO/c1-3-8-15(9-4-1)14-20-17-12-7-13-19-18(17)16-10-5-2-6-11-16/h1-6,8-11,17-19H,7,12-14H2/t17-,18-/m0/s1

AuxInfo 1/0/N:2,1,5,6,3,4,13,9,10,7,8,14,15,18,12,11,17,16,19,20/E:(3,4)(5,6)(8,9)(10,11)/rA:41cCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s11;s14s16;s12;s15s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;/rC:4.5695,.8424,0;2.8272,-4.9193,0;3.9274,.0758,0;4.232,1.7838,0;1.8422,-4.7466,0;3.4737,-4.1564,0;2.9378,.2523,0;3.2424,1.9603,0;1.5002,-3.8014,0;3.1317,-3.2111,0;2.5903,1.1954,0;2.1433,-3.0288,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.8031,-2.0885,0;0,2.0104,0;1.4629,-1.1481,0;5.0617,.7546,0;2.9973,-5.3895,0;4.0982,-.3942,0;4.5547,2.1657,0;1.5206,-5.1295,0;3.9658,-4.2448,0;2.6168,-.1311,0;3.0737,2.431,0;1.0077,-3.715,0;3.455,-2.8297,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.36,.5838,0;1.3329,-2.2586,0;2.2732,-1.9184,0;0,2.5104,0;

Duplicates CHEMBL100178_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100178_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100178_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100178_p0.sdf

Formula	C₁₈H₂₁NO
MW	267.37
InChIKey	VPMJRXBIGDTSRT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	4.0253
PSA	21.26
MR	85.6177
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.37092
PM7_Total_Energy_ev	-2974.80808
PM7_Electronic_Energy_ev	-22647.63304
PM7_Dipole_Debye	2.77216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.8
PM7_LUMO_Energy_ev	0.244
PM7_COSMO_Area_square_ang	302.52
PM7_COSMO_Volue_cubic_ang	351.65
PM7_Electron_Affinity_ev	-0.244
PM7_Ionization_Energy_ev	8.8
PM7_Energy_Gap_ev	9.044
PM7_Global_Hardness_ev	4.522
PM7_Global_Softness_ev	0.22114108801415303
PM7_Chemical_Potential_ev	-4.278
PM7_Electronigativity_ev	4.278
PM7_Back_Donation_Energy_ev	-1.1305
PM7_Electrophilicity_ev	2.0235829279080053
OPENEYE_Name	(2~{S},3~{S})-3-benzyloxy-2-phenyl-piperidine
SMILES	c1ccc(cc1)C2C(CCCN2)OCc3ccccc3
Canonical_SMILES	c1ccc(cc1)CO[C@H]1CCCN[C@H]1c1ccccc1
InChI	1/C18H21NO/c1-3-8-15(9-4-1)14-20-17-12-7-13-19-18(17)16-10-5-2-6-11-16/h1-6,8-11,17-19H,7,12-14H2
InChI_3D	1S/C18H21NO/c1-3-8-15(9-4-1)14-20-17-12-7-13-19-18(17)16-10-5-2-6-11-16/h1-6,8-11,17-19H,7,12-14H2/t17-,18-/m0/s1
AuxInfo	1/0/N:2,1,5,6,3,4,13,9,10,7,8,14,15,18,12,11,17,16,19,20/E:(3,4)(5,6)(8,9)(10,11)/rA:41cCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s11;s14s16;s12;s15s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;/rC:4.5695,.8424,0;2.8272,-4.9193,0;3.9274,.0758,0;4.232,1.7838,0;1.8422,-4.7466,0;3.4737,-4.1564,0;2.9378,.2523,0;3.2424,1.9603,0;1.5002,-3.8014,0;3.1317,-3.2111,0;2.5903,1.1954,0;2.1433,-3.0288,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.8031,-2.0885,0;0,2.0104,0;1.4629,-1.1481,0;5.0617,.7546,0;2.9973,-5.3895,0;4.0982,-.3942,0;4.5547,2.1657,0;1.5206,-5.1295,0;3.9658,-4.2448,0;2.6168,-.1311,0;3.0737,2.431,0;1.0077,-3.715,0;3.455,-2.8297,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.36,.5838,0;1.3329,-2.2586,0;2.2732,-1.9184,0;0,2.5104,0;
Duplicates	CHEMBL100178_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100178_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100178_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100178_p0.sdf