CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190322_p7 (2532526)

Formula C₂₃H₃₂NO₄

MW 386.51

InChIKey VCDIVCNMGVREFO-LPMFNKGUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 2.5386

PSA 52.36

MR 115.446

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.38491

PM7_Total_Energy_ev -4616.90992

PM7_Electronic_Energy_ev -37847.84822

PM7_Dipole_Debye 21.54424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.24

PM7_LUMO_Energy_ev -3.641

PM7_COSMO_Area_square_ang 439.53

PM7_COSMO_Volue_cubic_ang 508.37

PM7_Electron_Affinity_ev 3.641

PM7_Ionization_Energy_ev 10.24

PM7_Energy_Gap_ev 6.599

PM7_Global_Hardness_ev 3.2995

PM7_Global_Softness_ev 0.30307622367025305

PM7_Chemical_Potential_ev -6.9405

PM7_Electronigativity_ev 6.9405

PM7_Back_Donation_Energy_ev -0.824875

PM7_Electrophilicity_ev 7.299672715562964

OPENEYE_Name [(2~{R})-3-[4-[(~{E})-2-(3,5-dimethoxyphenyl)vinyl]phenoxy]-2-hydroxy-propyl]-diethyl-ammonium

SMILES c1cc(ccc1C=Cc2cc(cc(c2)OC)OC)OCC(C[NH+](CC)CC)O

Canonical_SMILES CC[NH+](C[C@H](COc1ccc(cc1)/C=C/c1cc(OC)cc(c1)OC)O)CC

InChI 1/C23H31NO4/c1-5-24(6-2)16-20(25)17-28-21-11-9-18(10-12-21)7-8-19-13-22(26-3)15-23(14-19)27-4/h7-15,20,25H,5-6,16-17H2,1-4H3/p+1/fC23H32NO4/h24H/q+1

InChI_3D 1S/C23H31NO4/c1-5-24(6-2)16-20(25)17-28-21-11-9-18(10-12-21)7-8-19-13-22(26-3)15-23(14-19)27-4/h7-15,20,25H,5-6,16-17H2,1-4H3/p+1/b8-7+/t20-/m1/s1

AuxInfo 1/1/N:15,16,17,18,19,20,13,14,1,2,3,4,5,6,7,21,22,8,9,23,10,11,12,24,25,26,27,28/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(22,23)(26,27)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9w13;;;;;s15;s16;;;s21s22;s19s20s21;s23;s11s17;s12s18;s10s22;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0007,-3.0013,0;-1.7358,-3.0039,0;-.8661,-4.5052,0;;-.866,-2.5,0;0,2.0104,0;.0037,-4.0013,0;-1.7403,-4.009,0;0,-1,0;-.866,-1.5,0;-4.4641,3.2783,0;-5.1962,6.0104,0;.874,-5.4988,0;-3.4723,-4.0115,0;-3.9641,4.1444,0;-4.3301,5.5104,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-1.2321,4.8764,0;.8711,-4.4988,0;-2.6056,-4.5103,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.432,-2.7506,0;-2.1685,-2.7532,0;-.8639,-5.0052,0;.433,-1.25,0;-1.299,-1.25,0;-4.0311,3.0283,0;-4.8971,3.5283,0;-4.7141,2.8453,0;-5.4462,5.5774,0;-4.9462,6.4434,0;-5.6292,6.2604,0;.374,-5.5002,0;1.374,-5.4973,0;.8755,-5.9988,0;-3.223,-3.5781,0;-3.7217,-4.4449,0;-3.9057,-3.7621,0;-4.3971,4.3944,0;-3.5311,3.8944,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-1.4821,5.3094,0;-3.2141,5.4434,0;

Duplicates CHEMBL5190322_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190322_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190322_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190322_p7.sdf

Formula	C₂₃H₃₂NO₄
MW	386.51
InChIKey	VCDIVCNMGVREFO-LPMFNKGUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	2.5386
PSA	52.36
MR	115.446
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.38491
PM7_Total_Energy_ev	-4616.90992
PM7_Electronic_Energy_ev	-37847.84822
PM7_Dipole_Debye	21.54424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.24
PM7_LUMO_Energy_ev	-3.641
PM7_COSMO_Area_square_ang	439.53
PM7_COSMO_Volue_cubic_ang	508.37
PM7_Electron_Affinity_ev	3.641
PM7_Ionization_Energy_ev	10.24
PM7_Energy_Gap_ev	6.599
PM7_Global_Hardness_ev	3.2995
PM7_Global_Softness_ev	0.30307622367025305
PM7_Chemical_Potential_ev	-6.9405
PM7_Electronigativity_ev	6.9405
PM7_Back_Donation_Energy_ev	-0.824875
PM7_Electrophilicity_ev	7.299672715562964
OPENEYE_Name	[(2~{R})-3-[4-[(~{E})-2-(3,5-dimethoxyphenyl)vinyl]phenoxy]-2-hydroxy-propyl]-diethyl-ammonium
SMILES	c1cc(ccc1C=Cc2cc(cc(c2)OC)OC)OCC(C[NH+](CC)CC)O
Canonical_SMILES	CC[NH+](C[C@H](COc1ccc(cc1)/C=C/c1cc(OC)cc(c1)OC)O)CC
InChI	1/C23H31NO4/c1-5-24(6-2)16-20(25)17-28-21-11-9-18(10-12-21)7-8-19-13-22(26-3)15-23(14-19)27-4/h7-15,20,25H,5-6,16-17H2,1-4H3/p+1/fC23H32NO4/h24H/q+1
InChI_3D	1S/C23H31NO4/c1-5-24(6-2)16-20(25)17-28-21-11-9-18(10-12-21)7-8-19-13-22(26-3)15-23(14-19)27-4/h7-15,20,25H,5-6,16-17H2,1-4H3/p+1/b8-7+/t20-/m1/s1
AuxInfo	1/1/N:15,16,17,18,19,20,13,14,1,2,3,4,5,6,7,21,22,8,9,23,10,11,12,24,25,26,27,28/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(22,23)(26,27)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9w13;;;;;s15;s16;;;s21s22;s19s20s21;s23;s11s17;s12s18;s10s22;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0007,-3.0013,0;-1.7358,-3.0039,0;-.8661,-4.5052,0;;-.866,-2.5,0;0,2.0104,0;.0037,-4.0013,0;-1.7403,-4.009,0;0,-1,0;-.866,-1.5,0;-4.4641,3.2783,0;-5.1962,6.0104,0;.874,-5.4988,0;-3.4723,-4.0115,0;-3.9641,4.1444,0;-4.3301,5.5104,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-1.2321,4.8764,0;.8711,-4.4988,0;-2.6056,-4.5103,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.432,-2.7506,0;-2.1685,-2.7532,0;-.8639,-5.0052,0;.433,-1.25,0;-1.299,-1.25,0;-4.0311,3.0283,0;-4.8971,3.5283,0;-4.7141,2.8453,0;-5.4462,5.5774,0;-4.9462,6.4434,0;-5.6292,6.2604,0;.374,-5.5002,0;1.374,-5.4973,0;.8755,-5.9988,0;-3.223,-3.5781,0;-3.7217,-4.4449,0;-3.9057,-3.7621,0;-4.3971,4.3944,0;-3.5311,3.8944,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-1.4821,5.3094,0;-3.2141,5.4434,0;
Duplicates	CHEMBL5190322_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190322_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190322_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190322_p7.sdf