CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192664_p7 (2535077)

Formula C₂₅H₄₀N₃O₂

MW 414.61

InChIKey YDDBFPXJGMVSMN-UFGLAGSSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

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 1

XLogP3 0

XLogP 6.63

logP 4.297

PSA 38.91

MR 126.978

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.58298

PM7_Total_Energy_ev -4752.84264

PM7_Electronic_Energy_ev -48803.05542

PM7_Dipole_Debye 6.48352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.49

PM7_LUMO_Energy_ev -3.488

PM7_COSMO_Area_square_ang 423.55

PM7_COSMO_Volue_cubic_ang 562.57

PM7_Electron_Affinity_ev 3.488

PM7_Ionization_Energy_ev 11.49

PM7_Energy_Gap_ev 8.002

PM7_Global_Hardness_ev 4.001

PM7_Global_Softness_ev 0.24993751562109473

PM7_Chemical_Potential_ev -7.489

PM7_Electronigativity_ev 7.489

PM7_Back_Donation_Energy_ev -1.00025

PM7_Electrophilicity_ev 7.008887903024244

OPENEYE_Name (~{S})-butyl-(2-cycloheptylethyl)-[[1-(dimethylcarbamoyloxy)indol-3-yl]methyl]ammonium

SMILES c1ccc2c(c1)c(cn2OC(=O)N(C)C)C[NH+](CCC3CCCCCC3)CCCC

Canonical_SMILES CCCC[N@H+](Cc1cn(c2c1cccc2)OC(=O)N(C)C)CCC1CCCCCC1

InChI 1/C25H39N3O2/c1-4-5-17-27(18-16-21-12-8-6-7-9-13-21)19-22-20-28(30-25(29)26(2)3)24-15-11-10-14-23(22)24/h10-11,14-15,20-21H,4-9,12-13,16-19H2,1-3H3/p+1/fC25H40N3O2/h27H/q+1

InChI_3D 1S/C25H39N3O2/c1-4-5-17-27(18-16-21-12-8-6-7-9-13-21)19-22-20-28(30-25(29)26(2)3)24-15-11-10-14-23(22)24/h10-11,14-15,20-21H,4-9,12-13,16-19H2,1-3H3/p+1

AuxInfo 1/1/N:17,18,19,22,23,10,11,12,13,1,2,14,15,3,4,21,25,24,20,5,16,7,6,8,9,27,28,26,29,30/E:(2,3)(6,7)(8,9)(12,13)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s10;s10;s11;s12;s13;s14s15;;;;s7;s16;s17;s22;s21;s23;s5s8;s9s18s19;s20s24s25;d9;s9s26;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.981,2.4759,0;9.1167,-1.3558,0;8.7633,-2.2913,0;8.5998,-.4915,0;7.8061,-2.6037,0;7.6024,-.3579,0;6.9661,-2.0556,0;6.8783,-1.056,0;4.5476,-6.0189,0;5.2681,3.6349,0;3.6208,4.1701,0;3.0028,-1.2636,0;5.2139,-1.5967,0;4.2387,-5.0679,0;3.9297,-4.1168,0;4.2628,-1.9057,0;3.6207,-3.1657,0;2.6938,1.3169,0;4.29,3.4269,0;3.3117,-2.2146,0;4.6501,1.7327,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;9.4782,-1.0104,0;9.5336,-1.6318,0;9.2588,-2.3589,0;8.8082,-2.7893,0;8.5544,.0064,0;9.0752,-.3366,0;8.0636,-3.0322,0;7.446,-2.9506,0;7.1842,-.0838,0;7.7769,.1106,0;6.7917,-2.5242,0;6.4706,-1.9886,0;6.6209,-.6273,0;5.0232,-5.8644,0;4.0721,-6.1734,0;4.7021,-6.4945,0;5.3721,3.1458,0;5.1641,4.1239,0;5.7572,3.7388,0;3.9924,4.5046,0;3.2492,3.8355,0;3.2862,4.5416,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.3684,-2.0722,0;5.0594,-1.1212,0;3.7631,-5.2223,0;4.7142,-4.9134,0;3.4541,-4.2713,0;4.4052,-3.9623,0;4.4173,-2.3812,0;4.1083,-1.4301,0;3.1452,-3.3202,0;4.0962,-3.0112,0;2.8362,-2.3691,0;

Duplicates CHEMBL5192664_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192664_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192664_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192664_p7.sdf

Formula	C₂₅H₄₀N₃O₂
MW	414.61
InChIKey	YDDBFPXJGMVSMN-UFGLAGSSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
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	1
XLogP3	0
XLogP	6.63
logP	4.297
PSA	38.91
MR	126.978
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.58298
PM7_Total_Energy_ev	-4752.84264
PM7_Electronic_Energy_ev	-48803.05542
PM7_Dipole_Debye	6.48352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.49
PM7_LUMO_Energy_ev	-3.488
PM7_COSMO_Area_square_ang	423.55
PM7_COSMO_Volue_cubic_ang	562.57
PM7_Electron_Affinity_ev	3.488
PM7_Ionization_Energy_ev	11.49
PM7_Energy_Gap_ev	8.002
PM7_Global_Hardness_ev	4.001
PM7_Global_Softness_ev	0.24993751562109473
PM7_Chemical_Potential_ev	-7.489
PM7_Electronigativity_ev	7.489
PM7_Back_Donation_Energy_ev	-1.00025
PM7_Electrophilicity_ev	7.008887903024244
OPENEYE_Name	(~{S})-butyl-(2-cycloheptylethyl)-[[1-(dimethylcarbamoyloxy)indol-3-yl]methyl]ammonium
SMILES	c1ccc2c(c1)c(cn2OC(=O)N(C)C)C[NH+](CCC3CCCCCC3)CCCC
Canonical_SMILES	CCCC[N@H+](Cc1cn(c2c1cccc2)OC(=O)N(C)C)CCC1CCCCCC1
InChI	1/C25H39N3O2/c1-4-5-17-27(18-16-21-12-8-6-7-9-13-21)19-22-20-28(30-25(29)26(2)3)24-15-11-10-14-23(22)24/h10-11,14-15,20-21H,4-9,12-13,16-19H2,1-3H3/p+1/fC25H40N3O2/h27H/q+1
InChI_3D	1S/C25H39N3O2/c1-4-5-17-27(18-16-21-12-8-6-7-9-13-21)19-22-20-28(30-25(29)26(2)3)24-15-11-10-14-23(22)24/h10-11,14-15,20-21H,4-9,12-13,16-19H2,1-3H3/p+1
AuxInfo	1/1/N:17,18,19,22,23,10,11,12,13,1,2,14,15,3,4,21,25,24,20,5,16,7,6,8,9,27,28,26,29,30/E:(2,3)(6,7)(8,9)(12,13)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s10;s10;s11;s12;s13;s14s15;;;;s7;s16;s17;s22;s21;s23;s5s8;s9s18s19;s20s24s25;d9;s9s26;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.981,2.4759,0;9.1167,-1.3558,0;8.7633,-2.2913,0;8.5998,-.4915,0;7.8061,-2.6037,0;7.6024,-.3579,0;6.9661,-2.0556,0;6.8783,-1.056,0;4.5476,-6.0189,0;5.2681,3.6349,0;3.6208,4.1701,0;3.0028,-1.2636,0;5.2139,-1.5967,0;4.2387,-5.0679,0;3.9297,-4.1168,0;4.2628,-1.9057,0;3.6207,-3.1657,0;2.6938,1.3169,0;4.29,3.4269,0;3.3117,-2.2146,0;4.6501,1.7327,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;9.4782,-1.0104,0;9.5336,-1.6318,0;9.2588,-2.3589,0;8.8082,-2.7893,0;8.5544,.0064,0;9.0752,-.3366,0;8.0636,-3.0322,0;7.446,-2.9506,0;7.1842,-.0838,0;7.7769,.1106,0;6.7917,-2.5242,0;6.4706,-1.9886,0;6.6209,-.6273,0;5.0232,-5.8644,0;4.0721,-6.1734,0;4.7021,-6.4945,0;5.3721,3.1458,0;5.1641,4.1239,0;5.7572,3.7388,0;3.9924,4.5046,0;3.2492,3.8355,0;3.2862,4.5416,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.3684,-2.0722,0;5.0594,-1.1212,0;3.7631,-5.2223,0;4.7142,-4.9134,0;3.4541,-4.2713,0;4.4052,-3.9623,0;4.4173,-2.3812,0;4.1083,-1.4301,0;3.1452,-3.3202,0;4.0962,-3.0112,0;2.8362,-2.3691,0;
Duplicates	CHEMBL5192664_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192664_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192664_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192664_p7.sdf