CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35042_p7 (11444)

Formula C₂₉H₃₆NO₂

MW 430.61

InChIKey WRTXEGOLODUQIE-FTEWTUEFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.6

logP 6.2981

PSA 22.9

MR 136.882

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.53916

PM7_Total_Energy_ev -4817.81407

PM7_Electronic_Energy_ev -44298.76034

PM7_Dipole_Debye 11.07472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.112

PM7_LUMO_Energy_ev -3.483

PM7_COSMO_Area_square_ang 488.33

PM7_COSMO_Volue_cubic_ang 574.75

PM7_Electron_Affinity_ev 3.483

PM7_Ionization_Energy_ev 11.112

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -7.2975

PM7_Electronigativity_ev 7.2975

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 6.98040454187967

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

SMILES c1ccc(cc1)C(c2ccccc2)OCC3CC[NH+](CC3)CCCc4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)CCC[N@@H+]1CC[C@H](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/p+1/fC29H36NO2/h30H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;-4.0444,5.4647,0;-2.7175,6.5825,0;-4.692,6.2334,0;-3.3651,7.3513,0;-3.0604,5.6431,0;1.641,-3.517,0;3.1743,-2.233,0;-4.3557,7.1806,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-5.9844,7.7698,0;-2.4161,4.8783,0;1.1236,-1.3417,0;-1.7718,4.1135,0;-1.1275,3.3488,0;2.4077,-2.875,0;0,2.0104,0;-5,7.9454,0;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;-4.2138,4.9942,0;-2.2251,6.6696,0;-5.184,6.1442,0;-3.1937,7.8209,0;-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;-5.8966,7.2776,0;-6.0722,8.262,0;-6.4767,7.682,0;-2.7985,4.5562,0;-2.0337,5.2005,0;1.5069,-1.0206,0;.7402,-1.6627,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.7287,-3.2583,0;.3221,2.3928,0;

Duplicates ChEBI35042_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35042_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35042_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35042_p7.sdf

Formula	C₂₉H₃₆NO₂
MW	430.61
InChIKey	WRTXEGOLODUQIE-FTEWTUEFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.6
logP	6.2981
PSA	22.9
MR	136.882
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.53916
PM7_Total_Energy_ev	-4817.81407
PM7_Electronic_Energy_ev	-44298.76034
PM7_Dipole_Debye	11.07472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.112
PM7_LUMO_Energy_ev	-3.483
PM7_COSMO_Area_square_ang	488.33
PM7_COSMO_Volue_cubic_ang	574.75
PM7_Electron_Affinity_ev	3.483
PM7_Ionization_Energy_ev	11.112
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-7.2975
PM7_Electronigativity_ev	7.2975
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	6.98040454187967
OPENEYE_Name	4-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium
SMILES	c1ccc(cc1)C(c2ccccc2)OCC3CC[NH+](CC3)CCCc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)CCC[N@@H+]1CC[C@H](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/p+1/fC29H36NO2/h30H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;-4.0444,5.4647,0;-2.7175,6.5825,0;-4.692,6.2334,0;-3.3651,7.3513,0;-3.0604,5.6431,0;1.641,-3.517,0;3.1743,-2.233,0;-4.3557,7.1806,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-5.9844,7.7698,0;-2.4161,4.8783,0;1.1236,-1.3417,0;-1.7718,4.1135,0;-1.1275,3.3488,0;2.4077,-2.875,0;0,2.0104,0;-5,7.9454,0;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;-4.2138,4.9942,0;-2.2251,6.6696,0;-5.184,6.1442,0;-3.1937,7.8209,0;-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;-5.8966,7.2776,0;-6.0722,8.262,0;-6.4767,7.682,0;-2.7985,4.5562,0;-2.0337,5.2005,0;1.5069,-1.0206,0;.7402,-1.6627,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.7287,-3.2583,0;.3221,2.3928,0;
Duplicates	ChEBI35042_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35042_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35042_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35042_p7.sdf