CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186889_p7 (2528775)

Formula C₂₇H₄₃N₂O₂

MW 427.65

InChIKey QUOFUFOKIMRNON-AZOHFYRNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.51

logP 5.3173

PSA 46.53

MR 133.715

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.31104

PM7_Total_Energy_ev -4854.74967

PM7_Electronic_Energy_ev -45455.53982

PM7_Dipole_Debye 7.59576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.656

PM7_LUMO_Energy_ev -3.31

PM7_COSMO_Area_square_ang 505.74

PM7_COSMO_Volue_cubic_ang 584.08

PM7_Electron_Affinity_ev 3.31

PM7_Ionization_Energy_ev 10.656

PM7_Energy_Gap_ev 7.346

PM7_Global_Hardness_ev 3.673

PM7_Global_Softness_ev 0.27225701061802343

PM7_Chemical_Potential_ev -6.983

PM7_Electronigativity_ev 6.983

PM7_Back_Donation_Energy_ev -0.91825

PM7_Electrophilicity_ev 6.637937517016063

OPENEYE_Name (~{S})-butyl-(2-cycloheptylethyl)-[2-[7-(2-methylpropanoyloxy)-1~{H}-indol-3-yl]ethyl]ammonium

SMILES c1cc2c(c[nH]c2c(c1)OC(=O)C(C)C)CC[NH+](CCC3CCCCCC3)CCCC

Canonical_SMILES CCCC[N@H+](CCc1c[nH]c2c1cccc2OC(=O)C(C)C)CCC1CCCCCC1

InChI 1/C27H42N2O2/c1-4-5-17-29(18-15-22-11-8-6-7-9-12-22)19-16-23-20-28-26-24(23)13-10-14-25(26)31-27(30)21(2)3/h10,13-14,20-22,28H,4-9,11-12,15-19H2,1-3H3/p+1/fC27H43N2O2/h29H/q+1

InChI_3D 1S/C27H42N2O2/c1-4-5-17-29(18-15-22-11-8-6-7-9-12-22)19-16-23-20-28-26-24(23)13-10-14-25(26)31-27(30)21(2)3/h10,13-14,20-22,28H,4-9,11-12,15-19H2,1-3H3/p+1

AuxInfo 1/1/N:17,18,19,22,23,10,11,12,13,1,14,15,2,3,21,20,26,25,24,4,27,16,6,5,8,7,9,28,29,30,31/E:(2,3)(6,7)(8,9)(11,12)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4s5;d5;d3s7;;;s10;s10;s11;s12;s13;s14s15;;;;s6;s16;s17;s22;s20;s21;s23;s9s18s19;s4s7;s24s25s26;d9;s8s9;s1;s2;s3;s4;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;s26;s26;s27;s28;s29;/rC:;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;.002,3.0138,0;-1.3489,-6.5957,0;-.5132,-7.145,0;-1.4387,-5.5927,0;.4448,-6.8351,0;-.7102,-4.8984,0;.8023,-5.898,0;.2859,-5.0377,0;7.6567,-2.6431,0;-.998,4.0138,0;1.002,4.0138,0;3.2345,-1.9769,0;1.9503,-4.497,0;6.7057,-2.9521,0;5.7546,-3.2611,0;3.5435,-2.9279,0;2.9014,-4.188,0;4.8035,-3.57,0;.002,4.0138,0;2.6938,1.3169,0;3.8524,-3.879,0;-.8641,2.5138,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.7858,.5023,0;-1.8444,-6.5288,0;-1.5241,-7.0641,0;-.8743,-7.4908,0;-.2569,-7.5743,0;-1.6946,-5.1632,0;-1.9144,-5.7468,0;.4883,-7.3332,0;.94,-6.9042,0;-.533,-4.4309,0;-1.1268,-4.6219,0;1.2188,-6.1746,0;1.1639,-5.5526,0;.2422,-4.5396,0;7.5022,-2.1676,0;7.8112,-3.1187,0;8.1323,-2.4886,0;-.998,3.5138,0;-.998,4.5138,0;-1.498,4.0138,0;1.002,4.5138,0;1.002,3.5138,0;1.502,4.0138,0;2.759,-2.1314,0;3.71,-1.8224,0;2.1048,-4.9725,0;1.7958,-4.0214,0;6.5512,-2.4766,0;6.8601,-3.4276,0;5.6001,-2.7855,0;5.9091,-3.7366,0;3.0679,-3.0824,0;4.019,-2.7735,0;3.0559,-4.6635,0;2.7469,-3.7125,0;4.649,-3.0945,0;4.958,-4.0456,0;.002,4.5138,0;2.8483,1.7924,0;4.0069,-4.3546,0;

Duplicates CHEMBL5186889_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186889_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186889_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186889_p7.sdf

Formula	C₂₇H₄₃N₂O₂
MW	427.65
InChIKey	QUOFUFOKIMRNON-AZOHFYRNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.51
logP	5.3173
PSA	46.53
MR	133.715
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.31104
PM7_Total_Energy_ev	-4854.74967
PM7_Electronic_Energy_ev	-45455.53982
PM7_Dipole_Debye	7.59576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.656
PM7_LUMO_Energy_ev	-3.31
PM7_COSMO_Area_square_ang	505.74
PM7_COSMO_Volue_cubic_ang	584.08
PM7_Electron_Affinity_ev	3.31
PM7_Ionization_Energy_ev	10.656
PM7_Energy_Gap_ev	7.346
PM7_Global_Hardness_ev	3.673
PM7_Global_Softness_ev	0.27225701061802343
PM7_Chemical_Potential_ev	-6.983
PM7_Electronigativity_ev	6.983
PM7_Back_Donation_Energy_ev	-0.91825
PM7_Electrophilicity_ev	6.637937517016063
OPENEYE_Name	(~{S})-butyl-(2-cycloheptylethyl)-[2-[7-(2-methylpropanoyloxy)-1~{H}-indol-3-yl]ethyl]ammonium
SMILES	c1cc2c(c[nH]c2c(c1)OC(=O)C(C)C)CC[NH+](CCC3CCCCCC3)CCCC
Canonical_SMILES	CCCC[N@H+](CCc1c[nH]c2c1cccc2OC(=O)C(C)C)CCC1CCCCCC1
InChI	1/C27H42N2O2/c1-4-5-17-29(18-15-22-11-8-6-7-9-12-22)19-16-23-20-28-26-24(23)13-10-14-25(26)31-27(30)21(2)3/h10,13-14,20-22,28H,4-9,11-12,15-19H2,1-3H3/p+1/fC27H43N2O2/h29H/q+1
InChI_3D	1S/C27H42N2O2/c1-4-5-17-29(18-15-22-11-8-6-7-9-12-22)19-16-23-20-28-26-24(23)13-10-14-25(26)31-27(30)21(2)3/h10,13-14,20-22,28H,4-9,11-12,15-19H2,1-3H3/p+1
AuxInfo	1/1/N:17,18,19,22,23,10,11,12,13,1,14,15,2,3,21,20,26,25,24,4,27,16,6,5,8,7,9,28,29,30,31/E:(2,3)(6,7)(8,9)(11,12)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4s5;d5;d3s7;;;s10;s10;s11;s12;s13;s14s15;;;;s6;s16;s17;s22;s20;s21;s23;s9s18s19;s4s7;s24s25s26;d9;s8s9;s1;s2;s3;s4;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;s26;s26;s27;s28;s29;/rC:;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;.002,3.0138,0;-1.3489,-6.5957,0;-.5132,-7.145,0;-1.4387,-5.5927,0;.4448,-6.8351,0;-.7102,-4.8984,0;.8023,-5.898,0;.2859,-5.0377,0;7.6567,-2.6431,0;-.998,4.0138,0;1.002,4.0138,0;3.2345,-1.9769,0;1.9503,-4.497,0;6.7057,-2.9521,0;5.7546,-3.2611,0;3.5435,-2.9279,0;2.9014,-4.188,0;4.8035,-3.57,0;.002,4.0138,0;2.6938,1.3169,0;3.8524,-3.879,0;-.8641,2.5138,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.7858,.5023,0;-1.8444,-6.5288,0;-1.5241,-7.0641,0;-.8743,-7.4908,0;-.2569,-7.5743,0;-1.6946,-5.1632,0;-1.9144,-5.7468,0;.4883,-7.3332,0;.94,-6.9042,0;-.533,-4.4309,0;-1.1268,-4.6219,0;1.2188,-6.1746,0;1.1639,-5.5526,0;.2422,-4.5396,0;7.5022,-2.1676,0;7.8112,-3.1187,0;8.1323,-2.4886,0;-.998,3.5138,0;-.998,4.5138,0;-1.498,4.0138,0;1.002,4.5138,0;1.002,3.5138,0;1.502,4.0138,0;2.759,-2.1314,0;3.71,-1.8224,0;2.1048,-4.9725,0;1.7958,-4.0214,0;6.5512,-2.4766,0;6.8601,-3.4276,0;5.6001,-2.7855,0;5.9091,-3.7366,0;3.0679,-3.0824,0;4.019,-2.7735,0;3.0559,-4.6635,0;2.7469,-3.7125,0;4.649,-3.0945,0;4.958,-4.0456,0;.002,4.5138,0;2.8483,1.7924,0;4.0069,-4.3546,0;
Duplicates	CHEMBL5186889_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186889_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186889_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186889_p7.sdf