CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34748_s0_p0 (11224)

Formula C₂₇H₃₃NO₃

MW 419.56

InChIKey KDYQVUUCWUPJGE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.23

logP 4.8944

PSA 41.93

MR 126.149

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.42186

PM7_Total_Energy_ev -4832.7521

PM7_Electronic_Energy_ev -42514.63142

PM7_Dipole_Debye 3.20641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev 0.012

PM7_COSMO_Area_square_ang 464.2

PM7_COSMO_Volue_cubic_ang 541.82

PM7_Electron_Affinity_ev -0.012

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 8.627

PM7_Global_Hardness_ev 4.3135

PM7_Global_Softness_ev 0.2318303002202388

PM7_Chemical_Potential_ev -4.3015

PM7_Electronigativity_ev 4.3015

PM7_Back_Donation_Energy_ev -1.078375

PM7_Electrophilicity_ev 2.1447666917816157

OPENEYE_Name (1~{R})-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-methoxyphenyl)-1-phenyl-ethanol

SMILES c1ccc(cc1)C(c2ccc(cc2)OCCN(CC)CC)(Cc3ccc(cc3)OC)O

Canonical_SMILES CCN(CCOc1ccc(cc1)[C@](c1ccccc1)(Cc1ccc(cc1)OC)O)CC

InChI 1/C27H33NO3/c1-4-28(5-2)19-20-31-26-17-13-24(14-18-26)27(29,23-9-7-6-8-10-23)21-22-11-15-25(30-3)16-12-22/h6-18,29H,4-5,19-21H2,1-3H3

InChI_3D 1S/C27H33NO3/c1-4-28(5-2)19-20-31-26-17-13-24(14-18-26)27(29,23-9-7-6-8-10-23)21-22-11-15-25(30-3)16-12-22/h6-18,29H,4-5,19-21H2,1-3H3/t27-/m1/s1

AuxInfo 1/0/N:19,20,21,23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,25,26,22,14,15,16,17,18,27,28,29,30,31/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;s6d7;d4s5;s8d9;s10d11;s12d13;;;;s14;s19;s20;;s25;s15s16s22;s23s24s25;s27;s17s21;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4975,3.8779,0;2.4975,2.1429,0;.8675,5.2579,0;-.8675,5.2579,0;3.5027,3.8779,0;3.5027,2.1429,0;.8675,6.2631,0;-.8675,6.2631,0;2,3.0104,0;0,2.0104,0;0,4.7604,0;4.0104,3.0104,0;0,6.7708,0;4.3301,8.2708,0;2.5981,11.2708,0;5.5104,3.8764,0;1,3.0104,0;3.4641,8.7708,0;2.5981,10.2708,0;1.732,8.7708,0;.866,8.2708,0;0,3.0104,0;2.5981,9.2708,0;-1,3.0104,0;5.0104,3.0104,0;0,7.7708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.2469,4.3105,0;2.2469,1.7103,0;1.3001,5.0073,0;-1.3002,5.0073,0;3.7514,4.3116,0;3.7514,1.7092,0;1.3012,6.5118,0;-1.3012,6.5118,0;4.0801,7.8378,0;4.5801,8.7038,0;4.7631,8.0208,0;2.0981,11.2708,0;3.0981,11.2708,0;2.5981,11.7708,0;5.9434,3.6264,0;5.0774,4.1264,0;5.7604,4.3094,0;1,3.5104,0;1,2.5104,0;3.7141,9.2038,0;3.2141,8.3378,0;2.0981,10.2708,0;3.0981,10.2708,0;1.982,8.3378,0;1.482,9.2038,0;.616,8.7038,0;1.116,7.8378,0;-1.25,3.4434,0;

Duplicates ChEBI34748_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34748_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34748_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34748_s0_p0.sdf

Formula	C₂₇H₃₃NO₃
MW	419.56
InChIKey	KDYQVUUCWUPJGE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.23
logP	4.8944
PSA	41.93
MR	126.149
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.42186
PM7_Total_Energy_ev	-4832.7521
PM7_Electronic_Energy_ev	-42514.63142
PM7_Dipole_Debye	3.20641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	0.012
PM7_COSMO_Area_square_ang	464.2
PM7_COSMO_Volue_cubic_ang	541.82
PM7_Electron_Affinity_ev	-0.012
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	8.627
PM7_Global_Hardness_ev	4.3135
PM7_Global_Softness_ev	0.2318303002202388
PM7_Chemical_Potential_ev	-4.3015
PM7_Electronigativity_ev	4.3015
PM7_Back_Donation_Energy_ev	-1.078375
PM7_Electrophilicity_ev	2.1447666917816157
OPENEYE_Name	(1~{R})-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-methoxyphenyl)-1-phenyl-ethanol
SMILES	c1ccc(cc1)C(c2ccc(cc2)OCCN(CC)CC)(Cc3ccc(cc3)OC)O
Canonical_SMILES	CCN(CCOc1ccc(cc1)[C@](c1ccccc1)(Cc1ccc(cc1)OC)O)CC
InChI	1/C27H33NO3/c1-4-28(5-2)19-20-31-26-17-13-24(14-18-26)27(29,23-9-7-6-8-10-23)21-22-11-15-25(30-3)16-12-22/h6-18,29H,4-5,19-21H2,1-3H3
InChI_3D	1S/C27H33NO3/c1-4-28(5-2)19-20-31-26-17-13-24(14-18-26)27(29,23-9-7-6-8-10-23)21-22-11-15-25(30-3)16-12-22/h6-18,29H,4-5,19-21H2,1-3H3/t27-/m1/s1
AuxInfo	1/0/N:19,20,21,23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,25,26,22,14,15,16,17,18,27,28,29,30,31/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;s6d7;d4s5;s8d9;s10d11;s12d13;;;;s14;s19;s20;;s25;s15s16s22;s23s24s25;s27;s17s21;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4975,3.8779,0;2.4975,2.1429,0;.8675,5.2579,0;-.8675,5.2579,0;3.5027,3.8779,0;3.5027,2.1429,0;.8675,6.2631,0;-.8675,6.2631,0;2,3.0104,0;0,2.0104,0;0,4.7604,0;4.0104,3.0104,0;0,6.7708,0;4.3301,8.2708,0;2.5981,11.2708,0;5.5104,3.8764,0;1,3.0104,0;3.4641,8.7708,0;2.5981,10.2708,0;1.732,8.7708,0;.866,8.2708,0;0,3.0104,0;2.5981,9.2708,0;-1,3.0104,0;5.0104,3.0104,0;0,7.7708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.2469,4.3105,0;2.2469,1.7103,0;1.3001,5.0073,0;-1.3002,5.0073,0;3.7514,4.3116,0;3.7514,1.7092,0;1.3012,6.5118,0;-1.3012,6.5118,0;4.0801,7.8378,0;4.5801,8.7038,0;4.7631,8.0208,0;2.0981,11.2708,0;3.0981,11.2708,0;2.5981,11.7708,0;5.9434,3.6264,0;5.0774,4.1264,0;5.7604,4.3094,0;1,3.5104,0;1,2.5104,0;3.7141,9.2038,0;3.2141,8.3378,0;2.0981,10.2708,0;3.0981,10.2708,0;1.982,8.3378,0;1.482,9.2038,0;.616,8.7038,0;1.116,7.8378,0;-1.25,3.4434,0;
Duplicates	ChEBI34748_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34748_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34748_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34748_s0_p0.sdf