CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31482_m1_s0_p7 (9466)

Formula C₂₅H₃₀NO₂

MW 376.52

InChIKey OEHKWMHRFWWMQK-DKVHAERCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.06

logP 3.4294

PSA 33.9

MR 115.625

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.6499

PM7_Total_Energy_ev -4245.35567

PM7_Electronic_Energy_ev -39049.86597

PM7_Dipole_Debye 9.41204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.663

PM7_LUMO_Energy_ev -3.389

PM7_COSMO_Area_square_ang 397.37

PM7_COSMO_Volue_cubic_ang 503.78

PM7_Electron_Affinity_ev 3.389

PM7_Ionization_Energy_ev 11.663

PM7_Energy_Gap_ev 8.274

PM7_Global_Hardness_ev 4.137

PM7_Global_Softness_ev 0.24172105390379503

PM7_Chemical_Potential_ev -7.526

PM7_Electronigativity_ev 7.526

PM7_Back_Donation_Energy_ev -1.03425

PM7_Electrophilicity_ev 6.8456219482716945

OPENEYE_Name (~{S})-2-benzhydryloxyethyl-[(1~{R},2~{R})-2-hydroxy-1-methyl-2-phenyl-ethyl]-methyl-ammonium

SMILES c1ccc(cc1)C(c2ccccc2)OCC[NH+](C)C(C)C(c3ccccc3)O

Canonical_SMILES C[N@H+]([C@@H]([C@@H](c1ccccc1)O)C)CCOC(c1ccccc1)c1ccccc1

InChI 1/C25H29NO2/c1-20(24(27)21-12-6-3-7-13-21)26(2)18-19-28-25(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20,24-25,27H,18-19H2,1-2H3/p+1/fC25H30NO2/h26H/q+1

InChI_3D 1S/C25H29NO2/c1-20(24(27)21-12-6-3-7-13-21)26(2)18-19-28-25(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20,24-25,27H,18-19H2,1-2H3/p+1/t20-,24+/m1/s1

AuxInfo 1/1/N:19,20,3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,21,22,25,18,16,17,24,23,26,27,28/E:(4,5)(6,7)(8,9,10,11)(12,13)(14,15,16,17)(22,23)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;s21;s16s17;s18;s19s24;s20s21s25;s24;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s26;/rC:;0,6.0208,0;9.0104,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,5.5233,0;.8675,5.5233,0;8.5129,3.8779,0;8.5129,2.1429,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.5181,0;.8675,4.5181,0;7.5077,3.8779,0;7.5077,2.1429,0;0,2.0104,0;0,4.0104,0;7,3.0104,0;5,2.0104,0;4,4.0104,0;3,3.0104,0;2,3.0104,0;0,3.0104,0;6,3.0104,0;5,3.0104,0;4,3.0104,0;6,4.0104,0;1,3.0104,0;0,-.5,0;0,6.5208,0;9.5104,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,5.7739,0;1.3001,5.7739,0;8.7635,4.3106,0;8.7635,1.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,4.2694,0;1.3012,4.2694,0;7.259,4.3116,0;7.259,1.7092,0;4.5,2.0104,0;5.5,2.0104,0;5,1.5104,0;4.5,4.0104,0;3.5,4.0104,0;4,4.5104,0;3,2.5104,0;3,3.5104,0;2,3.5104,0;2,2.5104,0;-.5,3.0104,0;6,2.5104,0;5,3.5104,0;5.567,4.2604,0;4,2.5104,0;

Duplicates ChEBI31482_m1_s0_p7;ChEBI177486_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31482_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31482_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31482_m1_s0_p7.sdf

Formula	C₂₅H₃₀NO₂
MW	376.52
InChIKey	OEHKWMHRFWWMQK-DKVHAERCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.06
logP	3.4294
PSA	33.9
MR	115.625
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.6499
PM7_Total_Energy_ev	-4245.35567
PM7_Electronic_Energy_ev	-39049.86597
PM7_Dipole_Debye	9.41204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.663
PM7_LUMO_Energy_ev	-3.389
PM7_COSMO_Area_square_ang	397.37
PM7_COSMO_Volue_cubic_ang	503.78
PM7_Electron_Affinity_ev	3.389
PM7_Ionization_Energy_ev	11.663
PM7_Energy_Gap_ev	8.274
PM7_Global_Hardness_ev	4.137
PM7_Global_Softness_ev	0.24172105390379503
PM7_Chemical_Potential_ev	-7.526
PM7_Electronigativity_ev	7.526
PM7_Back_Donation_Energy_ev	-1.03425
PM7_Electrophilicity_ev	6.8456219482716945
OPENEYE_Name	(~{S})-2-benzhydryloxyethyl-[(1~{R},2~{R})-2-hydroxy-1-methyl-2-phenyl-ethyl]-methyl-ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)OCC[NH+](C)C(C)C(c3ccccc3)O
Canonical_SMILES	C[N@H+]([C@@H]([C@@H](c1ccccc1)O)C)CCOC(c1ccccc1)c1ccccc1
InChI	1/C25H29NO2/c1-20(24(27)21-12-6-3-7-13-21)26(2)18-19-28-25(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20,24-25,27H,18-19H2,1-2H3/p+1/fC25H30NO2/h26H/q+1
InChI_3D	1S/C25H29NO2/c1-20(24(27)21-12-6-3-7-13-21)26(2)18-19-28-25(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20,24-25,27H,18-19H2,1-2H3/p+1/t20-,24+/m1/s1
AuxInfo	1/1/N:19,20,3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,21,22,25,18,16,17,24,23,26,27,28/E:(4,5)(6,7)(8,9,10,11)(12,13)(14,15,16,17)(22,23)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;s21;s16s17;s18;s19s24;s20s21s25;s24;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s26;/rC:;0,6.0208,0;9.0104,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,5.5233,0;.8675,5.5233,0;8.5129,3.8779,0;8.5129,2.1429,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.5181,0;.8675,4.5181,0;7.5077,3.8779,0;7.5077,2.1429,0;0,2.0104,0;0,4.0104,0;7,3.0104,0;5,2.0104,0;4,4.0104,0;3,3.0104,0;2,3.0104,0;0,3.0104,0;6,3.0104,0;5,3.0104,0;4,3.0104,0;6,4.0104,0;1,3.0104,0;0,-.5,0;0,6.5208,0;9.5104,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,5.7739,0;1.3001,5.7739,0;8.7635,4.3106,0;8.7635,1.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,4.2694,0;1.3012,4.2694,0;7.259,4.3116,0;7.259,1.7092,0;4.5,2.0104,0;5.5,2.0104,0;5,1.5104,0;4.5,4.0104,0;3.5,4.0104,0;4,4.5104,0;3,2.5104,0;3,3.5104,0;2,3.5104,0;2,2.5104,0;-.5,3.0104,0;6,2.5104,0;5,3.5104,0;5.567,4.2604,0;4,2.5104,0;
Duplicates	ChEBI31482_m1_s0_p7;ChEBI177486_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31482_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31482_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31482_m1_s0_p7.sdf