CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35042_p0 (11443)

Formula C₂₉H₃₅NO₂

MW 429.6

InChIKey WRTXEGOLODUQIE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

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 1

XLogP3 0

XLogP 6.6

logP 6.0839

PSA 21.7

MR 135.919

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.41687

PM7_Total_Energy_ev -4810.22578

PM7_Electronic_Energy_ev -43669.58124

PM7_Dipole_Debye 1.39045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev 0.069

PM7_COSMO_Area_square_ang 488.64

PM7_COSMO_Volue_cubic_ang 570.1

PM7_Electron_Affinity_ev -0.069

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 8.636

PM7_Global_Hardness_ev 4.318

PM7_Global_Softness_ev 0.2315886984715146

PM7_Chemical_Potential_ev -4.249

PM7_Electronigativity_ev 4.249

PM7_Back_Donation_Energy_ev -1.0795

PM7_Electrophilicity_ev 2.0905512968967113

OPENEYE_Name 4-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]piperidine

SMILES c1ccc(cc1)C(c2ccccc2)OCC3CCN(CC3)CCCc4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)CCCN1CCC(CC1)COC(c1ccccc1)c1ccccc1

InChI 1/C29H35NO2/c1-31-28-16-14-24(15-17-28)9-8-20-30-21-18-25(19-22-30)23-32-29(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-7,10-17,25,29H,8-9,18-23H2,1H3

InChI_3D 1S/C29H35NO2/c1-31-28-16-14-24(15-17-28)9-8-20-30-21-18-25(19-22-30)23-32-29(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-7,10-17,25,29H,8-9,18-23H2,1H3

AuxInfo 1/0/N:24,1,2,3,4,5,6,27,25,7,8,9,10,11,12,13,14,19,20,28,21,22,26,15,23,16,17,18,29,30,31,32/E:(2,3)(4,5,6,7)(10,11,12,13)(14,15)(16,17)(18,19)(21,22)(26,27)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;s11d12;d7s8;d9s10;s13d14;;;s19;s20;s19s20;;s15;s23;s25;s27;s16s17;s21s22s28;s18s24;s26s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;/rC:.0997,-4.8078,0;4.7156,-.9422,0;-.0759,-3.8233,0;1.0381,-5.1535,0;4.8912,-1.9267,0;3.7773,-.5965,0;.6948,-3.1779,0;1.8087,-4.5081,0;4.1206,-2.5721,0;3.0066,-1.2419,0;.8675,6.5079,0;-.8675,6.5079,0;.8675,7.5131,0;-.8675,7.5131,0;0,6.0104,0;1.641,-3.517,0;3.1743,-2.233,0;0,8.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,9.5208,0;0,5.0104,0;1.1236,-1.3417,0;0,4.0104,0;0,3.0104,0;2.4077,-2.875,0;0,2.0104,0;0,9.0208,0;1.7656,-2.1083,0;-.2836,-5.1288,0;5.099,-.6212,0;-.5458,-3.6525,0;1.1237,-5.6461,0;5.3611,-2.0975,0;3.6916,-.1039,0;.607,-2.6857,0;2.2779,-4.6809,0;4.2084,-3.0643,0;2.5374,-1.0691,0;1.3001,6.2573,0;-1.3002,6.2573,0;1.3012,7.7618,0;-1.3013,7.7618,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.116,9.0878,0;.616,9.9538,0;1.299,9.7708,0;.5,5.0104,0;-.5,5.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;2.7287,-3.2583,0;

Duplicates ChEBI35042_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35042_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35042_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35042_p0.sdf

Formula	C₂₉H₃₅NO₂
MW	429.6
InChIKey	WRTXEGOLODUQIE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
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	1
XLogP3	0
XLogP	6.6
logP	6.0839
PSA	21.7
MR	135.919
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.41687
PM7_Total_Energy_ev	-4810.22578
PM7_Electronic_Energy_ev	-43669.58124
PM7_Dipole_Debye	1.39045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	0.069
PM7_COSMO_Area_square_ang	488.64
PM7_COSMO_Volue_cubic_ang	570.1
PM7_Electron_Affinity_ev	-0.069
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	8.636
PM7_Global_Hardness_ev	4.318
PM7_Global_Softness_ev	0.2315886984715146
PM7_Chemical_Potential_ev	-4.249
PM7_Electronigativity_ev	4.249
PM7_Back_Donation_Energy_ev	-1.0795
PM7_Electrophilicity_ev	2.0905512968967113
OPENEYE_Name	4-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]piperidine
SMILES	c1ccc(cc1)C(c2ccccc2)OCC3CCN(CC3)CCCc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)CCCN1CCC(CC1)COC(c1ccccc1)c1ccccc1
InChI	1/C29H35NO2/c1-31-28-16-14-24(15-17-28)9-8-20-30-21-18-25(19-22-30)23-32-29(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-7,10-17,25,29H,8-9,18-23H2,1H3
InChI_3D	1S/C29H35NO2/c1-31-28-16-14-24(15-17-28)9-8-20-30-21-18-25(19-22-30)23-32-29(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-7,10-17,25,29H,8-9,18-23H2,1H3
AuxInfo	1/0/N:24,1,2,3,4,5,6,27,25,7,8,9,10,11,12,13,14,19,20,28,21,22,26,15,23,16,17,18,29,30,31,32/E:(2,3)(4,5,6,7)(10,11,12,13)(14,15)(16,17)(18,19)(21,22)(26,27)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;s11d12;d7s8;d9s10;s13d14;;;s19;s20;s19s20;;s15;s23;s25;s27;s16s17;s21s22s28;s18s24;s26s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;/rC:.0997,-4.8078,0;4.7156,-.9422,0;-.0759,-3.8233,0;1.0381,-5.1535,0;4.8912,-1.9267,0;3.7773,-.5965,0;.6948,-3.1779,0;1.8087,-4.5081,0;4.1206,-2.5721,0;3.0066,-1.2419,0;.8675,6.5079,0;-.8675,6.5079,0;.8675,7.5131,0;-.8675,7.5131,0;0,6.0104,0;1.641,-3.517,0;3.1743,-2.233,0;0,8.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,9.5208,0;0,5.0104,0;1.1236,-1.3417,0;0,4.0104,0;0,3.0104,0;2.4077,-2.875,0;0,2.0104,0;0,9.0208,0;1.7656,-2.1083,0;-.2836,-5.1288,0;5.099,-.6212,0;-.5458,-3.6525,0;1.1237,-5.6461,0;5.3611,-2.0975,0;3.6916,-.1039,0;.607,-2.6857,0;2.2779,-4.6809,0;4.2084,-3.0643,0;2.5374,-1.0691,0;1.3001,6.2573,0;-1.3002,6.2573,0;1.3012,7.7618,0;-1.3013,7.7618,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.116,9.0878,0;.616,9.9538,0;1.299,9.7708,0;.5,5.0104,0;-.5,5.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;2.7287,-3.2583,0;
Duplicates	ChEBI35042_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35042_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35042_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35042_p0.sdf