CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189102_p7 (2531137)

Formula C₂₃H₃₇N₂O

MW 357.56

InChIKey KRICXPIAKQTZMM-IZWKARQWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.02

logP 4.4615

PSA 40.46

MR 114.625

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.97101

PM7_Total_Energy_ev -3986.84967

PM7_Electronic_Energy_ev -35100.14133

PM7_Dipole_Debye 3.98292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.854

PM7_LUMO_Energy_ev -3.448

PM7_COSMO_Area_square_ang 429.28

PM7_COSMO_Volue_cubic_ang 496.11

PM7_Electron_Affinity_ev 3.448

PM7_Ionization_Energy_ev 10.854

PM7_Energy_Gap_ev 7.406

PM7_Global_Hardness_ev 3.703

PM7_Global_Softness_ev 0.2700513097488523

PM7_Chemical_Potential_ev -7.151

PM7_Electronigativity_ev 7.151

PM7_Back_Donation_Energy_ev -0.92575

PM7_Electrophilicity_ev 6.904780043208209

OPENEYE_Name (~{S})-butyl-(2-cycloheptylethyl)-[2-(6-hydroxy-1~{H}-indol-3-yl)ethyl]ammonium

SMILES c1cc(cc2c1c(c[nH]2)CC[NH+](CCC3CCCCCC3)CCCC)O

Canonical_SMILES CCCC[N@H+](CCc1c[nH]c2c1ccc(c2)O)CCC1CCCCCC1

InChI 1/C23H36N2O/c1-2-3-14-25(15-12-19-8-6-4-5-7-9-19)16-13-20-18-24-23-17-21(26)10-11-22(20)23/h10-11,17-19,24,26H,2-9,12-16H2,1H3/p+1/fC23H37N2O/h25H/q+1

InChI_3D 1S/C23H36N2O/c1-2-3-14-25(15-12-19-8-6-4-5-7-9-19)16-13-20-18-24-23-17-21(26)10-11-22(20)23/h10-11,17-19,24,26H,2-9,12-16H2,1H3/p+1

AuxInfo 1/1/N:16,19,20,9,10,11,12,13,14,2,1,18,17,23,22,21,3,4,15,6,8,5,7,24,25,26/E:(4,5)(6,7)(8,9)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d4s5;s3d5;s2d3;;s9;s9;s10;s11;s12;s13s14;;s6;s15;s16;s19;s17;s18;s20;s4s7;s21s22s23;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s25;/rC:.868,-.4978,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;-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;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;2.6938,1.3169,0;3.8524,-3.879,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;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;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;2.8483,1.7924,0;-1.2998,1.252,0;4.0069,-4.3546,0;

Duplicates CHEMBL5189102_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189102_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189102_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189102_p7.sdf

Formula	C₂₃H₃₇N₂O
MW	357.56
InChIKey	KRICXPIAKQTZMM-IZWKARQWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.02
logP	4.4615
PSA	40.46
MR	114.625
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.97101
PM7_Total_Energy_ev	-3986.84967
PM7_Electronic_Energy_ev	-35100.14133
PM7_Dipole_Debye	3.98292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.854
PM7_LUMO_Energy_ev	-3.448
PM7_COSMO_Area_square_ang	429.28
PM7_COSMO_Volue_cubic_ang	496.11
PM7_Electron_Affinity_ev	3.448
PM7_Ionization_Energy_ev	10.854
PM7_Energy_Gap_ev	7.406
PM7_Global_Hardness_ev	3.703
PM7_Global_Softness_ev	0.2700513097488523
PM7_Chemical_Potential_ev	-7.151
PM7_Electronigativity_ev	7.151
PM7_Back_Donation_Energy_ev	-0.92575
PM7_Electrophilicity_ev	6.904780043208209
OPENEYE_Name	(~{S})-butyl-(2-cycloheptylethyl)-[2-(6-hydroxy-1~{H}-indol-3-yl)ethyl]ammonium
SMILES	c1cc(cc2c1c(c[nH]2)CC[NH+](CCC3CCCCCC3)CCCC)O
Canonical_SMILES	CCCC[N@H+](CCc1c[nH]c2c1ccc(c2)O)CCC1CCCCCC1
InChI	1/C23H36N2O/c1-2-3-14-25(15-12-19-8-6-4-5-7-9-19)16-13-20-18-24-23-17-21(26)10-11-22(20)23/h10-11,17-19,24,26H,2-9,12-16H2,1H3/p+1/fC23H37N2O/h25H/q+1
InChI_3D	1S/C23H36N2O/c1-2-3-14-25(15-12-19-8-6-4-5-7-9-19)16-13-20-18-24-23-17-21(26)10-11-22(20)23/h10-11,17-19,24,26H,2-9,12-16H2,1H3/p+1
AuxInfo	1/1/N:16,19,20,9,10,11,12,13,14,2,1,18,17,23,22,21,3,4,15,6,8,5,7,24,25,26/E:(4,5)(6,7)(8,9)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d4s5;s3d5;s2d3;;s9;s9;s10;s11;s12;s13s14;;s6;s15;s16;s19;s17;s18;s20;s4s7;s21s22s23;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s25;/rC:.868,-.4978,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;-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;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;2.6938,1.3169,0;3.8524,-3.879,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;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;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;2.8483,1.7924,0;-1.2998,1.252,0;4.0069,-4.3546,0;
Duplicates	CHEMBL5189102_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189102_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189102_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189102_p7.sdf