CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107208_s0_p7 (7670)

Formula C₂₄H₃₂NO₃

MW 382.52

InChIKey WFAZEGLYRGPCPL-CGXYBWACNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 5

logP 3.3341

PSA 39.97

MR 114.762

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.80636

PM7_Total_Energy_ev -4445.06985

PM7_Electronic_Energy_ev -36785.71908

PM7_Dipole_Debye 18.76903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.359

PM7_LUMO_Energy_ev -3.828

PM7_COSMO_Area_square_ang 440.37

PM7_COSMO_Volue_cubic_ang 493.92

PM7_Electron_Affinity_ev 3.828

PM7_Ionization_Energy_ev 10.359

PM7_Energy_Gap_ev 6.531

PM7_Global_Hardness_ev 3.2655

PM7_Global_Softness_ev 0.3062318174858368

PM7_Chemical_Potential_ev -7.0935

PM7_Electronigativity_ev 7.0935

PM7_Back_Donation_Energy_ev -0.816375

PM7_Electrophilicity_ev 7.7044468305006895

OPENEYE_Name (~{S})-benzyl-[4-[(2~{R})-5,6-dimethoxy-1-oxo-indan-2-yl]butyl]-ethyl-ammonium

SMILES c1ccc(cc1)C[NH+](CC)CCCCC2C(=O)c3cc(c(cc3C2)OC)OC

Canonical_SMILES CC[N@H+](Cc1ccccc1)CCCC[C@@H]1Cc2c(C1=O)cc(c(c2)OC)OC

InChI 1/C24H31NO3/c1-4-25(17-18-10-6-5-7-11-18)13-9-8-12-19-14-20-15-22(27-2)23(28-3)16-21(20)24(19)26/h5-7,10-11,15-16,19H,4,8-9,12-14,17H2,1-3H3/p+1/fC24H32NO3/h25H/q+1

InChI_3D 1S/C24H31NO3/c1-4-25(17-18-10-6-5-7-11-18)13-9-8-12-19-14-20-15-22(27-2)23(28-3)16-21(20)24(19)26/h5-7,10-11,15-16,19H,4,8-9,12-14,17H2,1-3H3/p+1/t19-/m1/s1

AuxInfo 1/1/N:16,18,17,23,1,2,3,21,22,4,5,20,24,14,7,6,19,10,15,9,8,12,11,13,25,26,28,27/E:(6,7)(10,11)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;s8;s9;s13s14;;;;s10;s15;s20;s21;s16;s22;s19s23s24;d13;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:7.1568,6.6797,0;6.2066,6.9914,0;7.3676,5.7021,0;5.4596,6.3187,0;6.6207,5.0295,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;5.6629,5.3343,0;;0,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;2.8383,5.4821,0;-.8639,-1.5012,0;-1.732,1.0008,0;4.9198,4.6651,0;4.0289,1.1714,0;4.772,1.8406,0;5.5151,2.5098,0;3.5075,4.739,0;4.8459,3.2529,0;4.1767,3.996,0;3.0028,-1.2637,0;-.8653,-.5012,0;-.8675,1.5033,0;7.5283,7.0143,0;6.1033,7.4806,0;7.8434,5.5483,0;4.9845,6.4746,0;6.7261,4.5407,0;.8677,-.9979,0;.868,2.0137,0;2.4905,1.7736,0;3.1268,1.5668,0;3.6574,.1676,0;2.4668,5.1475,0;3.2098,5.8167,0;2.5037,5.8537,0;-.3639,-1.5005,0;-.8632,-2.0012,0;-1.3639,-1.5019,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;4.5852,5.0367,0;5.2544,4.2936,0;4.3635,.7998,0;3.6943,1.5429,0;5.1066,1.469,0;4.4374,2.2121,0;5.8866,2.8444,0;5.8497,2.1382,0;3.136,4.4044,0;3.879,5.0736,0;5.2174,3.5875,0;4.4743,2.9183,0;3.8051,3.6614,0;

Duplicates CHEMBL107208_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107208_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107208_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107208_s0_p7.sdf

Formula	C₂₄H₃₂NO₃
MW	382.52
InChIKey	WFAZEGLYRGPCPL-CGXYBWACNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	5
logP	3.3341
PSA	39.97
MR	114.762
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.80636
PM7_Total_Energy_ev	-4445.06985
PM7_Electronic_Energy_ev	-36785.71908
PM7_Dipole_Debye	18.76903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.359
PM7_LUMO_Energy_ev	-3.828
PM7_COSMO_Area_square_ang	440.37
PM7_COSMO_Volue_cubic_ang	493.92
PM7_Electron_Affinity_ev	3.828
PM7_Ionization_Energy_ev	10.359
PM7_Energy_Gap_ev	6.531
PM7_Global_Hardness_ev	3.2655
PM7_Global_Softness_ev	0.3062318174858368
PM7_Chemical_Potential_ev	-7.0935
PM7_Electronigativity_ev	7.0935
PM7_Back_Donation_Energy_ev	-0.816375
PM7_Electrophilicity_ev	7.7044468305006895
OPENEYE_Name	(~{S})-benzyl-[4-[(2~{R})-5,6-dimethoxy-1-oxo-indan-2-yl]butyl]-ethyl-ammonium
SMILES	c1ccc(cc1)C[NH+](CC)CCCCC2C(=O)c3cc(c(cc3C2)OC)OC
Canonical_SMILES	CC[N@H+](Cc1ccccc1)CCCC[C@@H]1Cc2c(C1=O)cc(c(c2)OC)OC
InChI	1/C24H31NO3/c1-4-25(17-18-10-6-5-7-11-18)13-9-8-12-19-14-20-15-22(27-2)23(28-3)16-21(20)24(19)26/h5-7,10-11,15-16,19H,4,8-9,12-14,17H2,1-3H3/p+1/fC24H32NO3/h25H/q+1
InChI_3D	1S/C24H31NO3/c1-4-25(17-18-10-6-5-7-11-18)13-9-8-12-19-14-20-15-22(27-2)23(28-3)16-21(20)24(19)26/h5-7,10-11,15-16,19H,4,8-9,12-14,17H2,1-3H3/p+1/t19-/m1/s1
AuxInfo	1/1/N:16,18,17,23,1,2,3,21,22,4,5,20,24,14,7,6,19,10,15,9,8,12,11,13,25,26,28,27/E:(6,7)(10,11)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;s8;s9;s13s14;;;;s10;s15;s20;s21;s16;s22;s19s23s24;d13;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:7.1568,6.6797,0;6.2066,6.9914,0;7.3676,5.7021,0;5.4596,6.3187,0;6.6207,5.0295,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;5.6629,5.3343,0;;0,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;2.8383,5.4821,0;-.8639,-1.5012,0;-1.732,1.0008,0;4.9198,4.6651,0;4.0289,1.1714,0;4.772,1.8406,0;5.5151,2.5098,0;3.5075,4.739,0;4.8459,3.2529,0;4.1767,3.996,0;3.0028,-1.2637,0;-.8653,-.5012,0;-.8675,1.5033,0;7.5283,7.0143,0;6.1033,7.4806,0;7.8434,5.5483,0;4.9845,6.4746,0;6.7261,4.5407,0;.8677,-.9979,0;.868,2.0137,0;2.4905,1.7736,0;3.1268,1.5668,0;3.6574,.1676,0;2.4668,5.1475,0;3.2098,5.8167,0;2.5037,5.8537,0;-.3639,-1.5005,0;-.8632,-2.0012,0;-1.3639,-1.5019,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;4.5852,5.0367,0;5.2544,4.2936,0;4.3635,.7998,0;3.6943,1.5429,0;5.1066,1.469,0;4.4374,2.2121,0;5.8866,2.8444,0;5.8497,2.1382,0;3.136,4.4044,0;3.879,5.0736,0;5.2174,3.5875,0;4.4743,2.9183,0;3.8051,3.6614,0;
Duplicates	CHEMBL107208_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107208_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107208_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107208_s0_p7.sdf