CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189877_s0_p7 (103990)

Formula C₂₆H₂₉ClNO₂

MW 422.97

InChIKey FKGRILOUOJJTDR-SDPMHSMDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

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 5.79

logP 4.0081

PSA 26.2

MR 123.403

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.94317

PM7_Total_Energy_ev -4619.742

PM7_Electronic_Energy_ev -41231.90349

PM7_Dipole_Debye 36.46525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.255

PM7_LUMO_Energy_ev -4.382

PM7_COSMO_Area_square_ang 449.19

PM7_COSMO_Volue_cubic_ang 548.32

PM7_Electron_Affinity_ev 4.382

PM7_Ionization_Energy_ev 11.255

PM7_Energy_Gap_ev 6.873

PM7_Global_Hardness_ev 3.4365

PM7_Global_Softness_ev 0.29099374363451186

PM7_Chemical_Potential_ev -7.8185

PM7_Electronigativity_ev 7.8185

PM7_Back_Donation_Energy_ev -0.859125

PM7_Electrophilicity_ev 8.89406987487269

OPENEYE_Name 2-[4-[(2~{S},3~{R})-3-(2-chloroethyl)-2,3-diphenyl-oxiran-2-yl]phenoxy]ethyl-dimethyl-ammonium

SMILES c1ccc(cc1)C2(C(O2)(c3ccccc3)CCCl)c4ccc(cc4)OCC[NH+](C)C

Canonical_SMILES ClCC[C@@]1(O[C@]1(c1ccc(cc1)OCC[NH+](C)C)c1ccccc1)c1ccccc1

InChI 1/C26H28ClNO2/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(30-26,17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/p+1/fC26H29ClNO2/h28H/q+1

InChI_3D 1S/C26H28ClNO2/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(30-26,17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/p+1/t25-,26+/m1/s1

AuxInfo 1/1/N:21,22,2,1,5,6,3,4,9,10,7,8,11,12,13,14,23,26,24,25,17,15,16,18,20,19,30,27,29,28/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15s16;s17s19;;;s20;;s24;s23;s21s22s24;s19s20;s18s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:-.6516,-3.7035,0;4.5346,1.2836,0;-1.4198,-3.0632,0;.2889,-3.3639,0;4.363,.2984,0;3.7708,1.9292,0;-1.2456,-2.0732,0;.4631,-2.3739,0;3.4182,-.0448,0;2.826,1.586,0;-1.7037,-.3042,0;-1.1114,1.3266,0;-2.6485,.0389,0;-2.0563,1.6697,0;-.3033,-1.7235,0;-.9399,.3413,0;2.6449,.5973,0;-2.8296,1.0276,0;;1,0,0;-5.4229,-1.3267,0;-6.8319,-1.2045,0;1.1733,-.9849,0;-5.3007,.0822,0;-4.5351,.7256,0;1.3466,-1.9697,0;-6.0663,-.5611,0;.5,.8682,0;-3.7695,1.3689,0;1.5199,-2.9546,0;-.7383,-4.1959,0;5.0045,1.4542,0;-1.8893,-3.2351,0;.6716,-3.6857,0;4.7463,-.0228,0;3.8587,2.4214,0;-1.6297,-1.7531,0;.9334,-2.2041,0;3.3325,-.5374,0;2.4442,1.9088,0;-1.6158,-.7965,0;-.7282,1.6477,0;-3.0303,-.2839,0;-2.142,2.1623,0;-5.0401,-1.005,0;-5.8057,-1.6484,0;-5.1013,-1.7095,0;-6.5102,-1.5872,0;-7.1535,-.8217,0;-7.2146,-1.5261,0;.6809,-1.0715,0;1.6657,-.8982,0;-4.979,-.3006,0;-5.6224,.465,0;-4.8568,1.1084,0;-4.2134,.3428,0;1.839,-1.8831,0;.8541,-2.0564,0;-6.3879,-.1783,0;

Duplicates ChEBI189877_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189877_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189877_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189877_s0_p7.sdf

Formula	C₂₆H₂₉ClNO₂
MW	422.97
InChIKey	FKGRILOUOJJTDR-SDPMHSMDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
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	5.79
logP	4.0081
PSA	26.2
MR	123.403
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.94317
PM7_Total_Energy_ev	-4619.742
PM7_Electronic_Energy_ev	-41231.90349
PM7_Dipole_Debye	36.46525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.255
PM7_LUMO_Energy_ev	-4.382
PM7_COSMO_Area_square_ang	449.19
PM7_COSMO_Volue_cubic_ang	548.32
PM7_Electron_Affinity_ev	4.382
PM7_Ionization_Energy_ev	11.255
PM7_Energy_Gap_ev	6.873
PM7_Global_Hardness_ev	3.4365
PM7_Global_Softness_ev	0.29099374363451186
PM7_Chemical_Potential_ev	-7.8185
PM7_Electronigativity_ev	7.8185
PM7_Back_Donation_Energy_ev	-0.859125
PM7_Electrophilicity_ev	8.89406987487269
OPENEYE_Name	2-[4-[(2~{S},3~{R})-3-(2-chloroethyl)-2,3-diphenyl-oxiran-2-yl]phenoxy]ethyl-dimethyl-ammonium
SMILES	c1ccc(cc1)C2(C(O2)(c3ccccc3)CCCl)c4ccc(cc4)OCC[NH+](C)C
Canonical_SMILES	ClCC[C@@]1(O[C@]1(c1ccc(cc1)OCC[NH+](C)C)c1ccccc1)c1ccccc1
InChI	1/C26H28ClNO2/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(30-26,17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/p+1/fC26H29ClNO2/h28H/q+1
InChI_3D	1S/C26H28ClNO2/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(30-26,17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/p+1/t25-,26+/m1/s1
AuxInfo	1/1/N:21,22,2,1,5,6,3,4,9,10,7,8,11,12,13,14,23,26,24,25,17,15,16,18,20,19,30,27,29,28/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15s16;s17s19;;;s20;;s24;s23;s21s22s24;s19s20;s18s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:-.6516,-3.7035,0;4.5346,1.2836,0;-1.4198,-3.0632,0;.2889,-3.3639,0;4.363,.2984,0;3.7708,1.9292,0;-1.2456,-2.0732,0;.4631,-2.3739,0;3.4182,-.0448,0;2.826,1.586,0;-1.7037,-.3042,0;-1.1114,1.3266,0;-2.6485,.0389,0;-2.0563,1.6697,0;-.3033,-1.7235,0;-.9399,.3413,0;2.6449,.5973,0;-2.8296,1.0276,0;;1,0,0;-5.4229,-1.3267,0;-6.8319,-1.2045,0;1.1733,-.9849,0;-5.3007,.0822,0;-4.5351,.7256,0;1.3466,-1.9697,0;-6.0663,-.5611,0;.5,.8682,0;-3.7695,1.3689,0;1.5199,-2.9546,0;-.7383,-4.1959,0;5.0045,1.4542,0;-1.8893,-3.2351,0;.6716,-3.6857,0;4.7463,-.0228,0;3.8587,2.4214,0;-1.6297,-1.7531,0;.9334,-2.2041,0;3.3325,-.5374,0;2.4442,1.9088,0;-1.6158,-.7965,0;-.7282,1.6477,0;-3.0303,-.2839,0;-2.142,2.1623,0;-5.0401,-1.005,0;-5.8057,-1.6484,0;-5.1013,-1.7095,0;-6.5102,-1.5872,0;-7.1535,-.8217,0;-7.2146,-1.5261,0;.6809,-1.0715,0;1.6657,-.8982,0;-4.979,-.3006,0;-5.6224,.465,0;-4.8568,1.1084,0;-4.2134,.3428,0;1.839,-1.8831,0;.8541,-2.0564,0;-6.3879,-.1783,0;
Duplicates	ChEBI189877_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189877_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189877_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189877_s0_p7.sdf