CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107572_s0_p7 (8081)

Formula C₂₅H₃₄NO₄

MW 412.55

InChIKey INXRDTYXVGUGFN-VSOIZELKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.85

logP 3.3427

PSA 49.2

MR 121.254

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.16315

PM7_Total_Energy_ev -4890.42004

PM7_Electronic_Energy_ev -44605.75229

PM7_Dipole_Debye 13.54196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.569

PM7_LUMO_Energy_ev -3.372

PM7_COSMO_Area_square_ang 434.45

PM7_COSMO_Volue_cubic_ang 532.22

PM7_Electron_Affinity_ev 3.372

PM7_Ionization_Energy_ev 10.569

PM7_Energy_Gap_ev 7.197

PM7_Global_Hardness_ev 3.5985

PM7_Global_Softness_ev 0.2778935667639294

PM7_Chemical_Potential_ev -6.9705

PM7_Electronigativity_ev 6.9705

PM7_Back_Donation_Energy_ev -0.899625

PM7_Electrophilicity_ev 6.751128282617757

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

SMILES c1ccc(c(c1)C[NH+](CC)CCCCC2C(=O)c3cc(c(cc3C2)OC)OC)OC

Canonical_SMILES CC[N@H+](Cc1ccccc1OC)CCCC[C@@H]1Cc2c(C1=O)cc(c(c2)OC)OC

InChI 1/C25H33NO4/c1-5-26(17-19-11-6-7-12-22(19)28-2)13-9-8-10-18-14-20-15-23(29-3)24(30-4)16-21(20)25(18)27/h6-7,11-12,15-16,18H,5,8-10,13-14,17H2,1-4H3/p+1/fC25H34NO4/h26H/q+1

InChI_3D 1S/C25H33NO4/c1-5-26(17-19-11-6-7-12-22(19)28-2)13-9-8-10-18-14-20-15-23(29-3)24(30-4)16-21(20)25(18)27/h6-7,11-12,15-16,18H,5,8-10,13-14,17H2,1-4H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:16,17,19,18,24,1,2,22,23,21,3,4,25,14,6,5,20,15,9,8,7,10,12,11,13,26,27,28,30,29/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6s7;d3;d4s9;s5;s6d11;s7;s8;s13s14;;;;;s9;s15;s21;s22;s16;s23;s20s24s25;d13;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:7.3611,5.6901,0;7.1589,6.6695,0;6.618,5.021,0;6.2037,6.9829,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;5.6629,5.3343,0;5.4509,6.3169,0;;0,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;2.8383,5.4821,0;4.2956,7.6074,0;-.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;4.5007,6.6286,0;-.8653,-.5012,0;-.8675,1.5033,0;7.8362,5.5343,0;7.5319,7.0025,0;6.7212,4.5318,0;6.1026,7.4725,0;.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;4.785,7.7099,0;3.8063,7.5048,0;4.1931,8.0967,0;-.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;5.2544,4.2936,0;4.5852,5.0367,0;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 CHEMBL107572_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107572_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107572_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107572_s0_p7.sdf

Formula	C₂₅H₃₄NO₄
MW	412.55
InChIKey	INXRDTYXVGUGFN-VSOIZELKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.85
logP	3.3427
PSA	49.2
MR	121.254
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.16315
PM7_Total_Energy_ev	-4890.42004
PM7_Electronic_Energy_ev	-44605.75229
PM7_Dipole_Debye	13.54196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.569
PM7_LUMO_Energy_ev	-3.372
PM7_COSMO_Area_square_ang	434.45
PM7_COSMO_Volue_cubic_ang	532.22
PM7_Electron_Affinity_ev	3.372
PM7_Ionization_Energy_ev	10.569
PM7_Energy_Gap_ev	7.197
PM7_Global_Hardness_ev	3.5985
PM7_Global_Softness_ev	0.2778935667639294
PM7_Chemical_Potential_ev	-6.9705
PM7_Electronigativity_ev	6.9705
PM7_Back_Donation_Energy_ev	-0.899625
PM7_Electrophilicity_ev	6.751128282617757
OPENEYE_Name	(~{S})-4-[(2~{R})-5,6-dimethoxy-1-oxo-indan-2-yl]butyl-ethyl-[(2-methoxyphenyl)methyl]ammonium
SMILES	c1ccc(c(c1)C[NH+](CC)CCCCC2C(=O)c3cc(c(cc3C2)OC)OC)OC
Canonical_SMILES	CC[N@H+](Cc1ccccc1OC)CCCC[C@@H]1Cc2c(C1=O)cc(c(c2)OC)OC
InChI	1/C25H33NO4/c1-5-26(17-19-11-6-7-12-22(19)28-2)13-9-8-10-18-14-20-15-23(29-3)24(30-4)16-21(20)25(18)27/h6-7,11-12,15-16,18H,5,8-10,13-14,17H2,1-4H3/p+1/fC25H34NO4/h26H/q+1
InChI_3D	1S/C25H33NO4/c1-5-26(17-19-11-6-7-12-22(19)28-2)13-9-8-10-18-14-20-15-23(29-3)24(30-4)16-21(20)25(18)27/h6-7,11-12,15-16,18H,5,8-10,13-14,17H2,1-4H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:16,17,19,18,24,1,2,22,23,21,3,4,25,14,6,5,20,15,9,8,7,10,12,11,13,26,27,28,30,29/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6s7;d3;d4s9;s5;s6d11;s7;s8;s13s14;;;;;s9;s15;s21;s22;s16;s23;s20s24s25;d13;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:7.3611,5.6901,0;7.1589,6.6695,0;6.618,5.021,0;6.2037,6.9829,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;5.6629,5.3343,0;5.4509,6.3169,0;;0,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;2.8383,5.4821,0;4.2956,7.6074,0;-.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;4.5007,6.6286,0;-.8653,-.5012,0;-.8675,1.5033,0;7.8362,5.5343,0;7.5319,7.0025,0;6.7212,4.5318,0;6.1026,7.4725,0;.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;4.785,7.7099,0;3.8063,7.5048,0;4.1931,8.0967,0;-.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;5.2544,4.2936,0;4.5852,5.0367,0;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	CHEMBL107572_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107572_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107572_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107572_s0_p7.sdf