CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34748_s0_p7 (11225)

Formula C₂₇H₃₄NO₃

MW 420.57

InChIKey KDYQVUUCWUPJGE-JLTMHDPDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.23

logP 3.4773

PSA 43.13

MR 127.407

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.26646

PM7_Total_Energy_ev -4839.80037

PM7_Electronic_Energy_ev -42940.04552

PM7_Dipole_Debye 35.02106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.93

PM7_LUMO_Energy_ev -4.073

PM7_COSMO_Area_square_ang 467.36

PM7_COSMO_Volue_cubic_ang 545.01

PM7_Electron_Affinity_ev 4.073

PM7_Ionization_Energy_ev 9.93

PM7_Energy_Gap_ev 5.857

PM7_Global_Hardness_ev 2.9285

PM7_Global_Softness_ev 0.3414717432132491

PM7_Chemical_Potential_ev -7.0015

PM7_Electronigativity_ev 7.0015

PM7_Back_Donation_Energy_ev -0.732125

PM7_Electrophilicity_ev 8.369643546184053

OPENEYE_Name diethyl-[2-[4-[(1~{R})-1-hydroxy-2-(4-methoxyphenyl)-1-phenyl-ethyl]phenoxy]ethyl]ammonium

SMILES c1ccc(cc1)C(c2ccc(cc2)OCC[NH+](CC)CC)(Cc3ccc(cc3)OC)O

Canonical_SMILES COc1ccc(cc1)C[C@@](c1ccccc1)(c1ccc(cc1)OCC[NH+](CC)CC)O

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/p+1/fC27H34NO3/h28H/q+1

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/p+1/t27-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2475,3.8779,0;-3.2475,2.1429,0;-.8675,5.2579,0;.8675,5.2579,0;-4.2527,3.8779,0;-4.2527,2.1429,0;-.8675,6.2631,0;.8675,6.2631,0;-2.75,3.0104,0;0,2.0104,0;0,4.7604,0;-4.7604,3.0104,0;0,6.7708,0;-1.5981,11.0029,0;-4.3301,10.2708,0;-6.2604,2.1444,0;-1,3.0104,0;-2.0981,10.1368,0;-3.4641,9.7708,0;-1.7321,8.7708,0;-.866,8.2708,0;0,3.0104,0;-2.5981,9.2708,0;1,3.0104,0;-5.7604,3.0104,0;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;-2.9969,4.3105,0;-2.9969,1.7102,0;-1.3001,5.0073,0;1.3001,5.0073,0;-4.5014,4.3116,0;-4.5014,1.7092,0;-1.3012,6.5118,0;1.3012,6.5118,0;-1.1651,10.7529,0;-2.0311,11.2529,0;-1.3481,11.4359,0;-4.0801,10.7038,0;-4.5801,9.8378,0;-4.7631,10.5208,0;-5.8274,1.8944,0;-6.6934,2.3944,0;-6.5104,1.7114,0;-1,3.5104,0;-1,2.5104,0;-2.5311,10.3868,0;-1.6651,9.8868,0;-3.7141,9.3378,0;-3.2141,10.2038,0;-1.9821,8.3378,0;-1.4821,9.2038,0;-.616,8.7038,0;-1.116,7.8378,0;1.25,3.4434,0;-2.8481,8.8378,0;

Duplicates ChEBI34748_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34748_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34748_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34748_s0_p7.sdf

Formula	C₂₇H₃₄NO₃
MW	420.57
InChIKey	KDYQVUUCWUPJGE-JLTMHDPDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.23
logP	3.4773
PSA	43.13
MR	127.407
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.26646
PM7_Total_Energy_ev	-4839.80037
PM7_Electronic_Energy_ev	-42940.04552
PM7_Dipole_Debye	35.02106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.93
PM7_LUMO_Energy_ev	-4.073
PM7_COSMO_Area_square_ang	467.36
PM7_COSMO_Volue_cubic_ang	545.01
PM7_Electron_Affinity_ev	4.073
PM7_Ionization_Energy_ev	9.93
PM7_Energy_Gap_ev	5.857
PM7_Global_Hardness_ev	2.9285
PM7_Global_Softness_ev	0.3414717432132491
PM7_Chemical_Potential_ev	-7.0015
PM7_Electronigativity_ev	7.0015
PM7_Back_Donation_Energy_ev	-0.732125
PM7_Electrophilicity_ev	8.369643546184053
OPENEYE_Name	diethyl-[2-[4-[(1~{R})-1-hydroxy-2-(4-methoxyphenyl)-1-phenyl-ethyl]phenoxy]ethyl]ammonium
SMILES	c1ccc(cc1)C(c2ccc(cc2)OCC[NH+](CC)CC)(Cc3ccc(cc3)OC)O
Canonical_SMILES	COc1ccc(cc1)C[C@@](c1ccccc1)(c1ccc(cc1)OCC[NH+](CC)CC)O
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/p+1/fC27H34NO3/h28H/q+1
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/p+1/t27-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2475,3.8779,0;-3.2475,2.1429,0;-.8675,5.2579,0;.8675,5.2579,0;-4.2527,3.8779,0;-4.2527,2.1429,0;-.8675,6.2631,0;.8675,6.2631,0;-2.75,3.0104,0;0,2.0104,0;0,4.7604,0;-4.7604,3.0104,0;0,6.7708,0;-1.5981,11.0029,0;-4.3301,10.2708,0;-6.2604,2.1444,0;-1,3.0104,0;-2.0981,10.1368,0;-3.4641,9.7708,0;-1.7321,8.7708,0;-.866,8.2708,0;0,3.0104,0;-2.5981,9.2708,0;1,3.0104,0;-5.7604,3.0104,0;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;-2.9969,4.3105,0;-2.9969,1.7102,0;-1.3001,5.0073,0;1.3001,5.0073,0;-4.5014,4.3116,0;-4.5014,1.7092,0;-1.3012,6.5118,0;1.3012,6.5118,0;-1.1651,10.7529,0;-2.0311,11.2529,0;-1.3481,11.4359,0;-4.0801,10.7038,0;-4.5801,9.8378,0;-4.7631,10.5208,0;-5.8274,1.8944,0;-6.6934,2.3944,0;-6.5104,1.7114,0;-1,3.5104,0;-1,2.5104,0;-2.5311,10.3868,0;-1.6651,9.8868,0;-3.7141,9.3378,0;-3.2141,10.2038,0;-1.9821,8.3378,0;-1.4821,9.2038,0;-.616,8.7038,0;-1.116,7.8378,0;1.25,3.4434,0;-2.8481,8.8378,0;
Duplicates	ChEBI34748_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34748_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34748_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34748_s0_p7.sdf