CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198258_p7 (2541176)

Formula C₂₅H₂₇N₂O₂

MW 387.5

InChIKey YMQMJDTVNIMZPN-DEMPIARQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.4234

PSA 46.79

MR 118.977

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.72253

PM7_Total_Energy_ev -4391.57305

PM7_Electronic_Energy_ev -41336.90615

PM7_Dipole_Debye 13.56777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.164

PM7_LUMO_Energy_ev -3.375

PM7_COSMO_Area_square_ang 379.47

PM7_COSMO_Volue_cubic_ang 464.79

PM7_Electron_Affinity_ev 3.375

PM7_Ionization_Energy_ev 11.164

PM7_Energy_Gap_ev 7.789

PM7_Global_Hardness_ev 3.8945

PM7_Global_Softness_ev 0.2567723712928489

PM7_Chemical_Potential_ev -7.2695

PM7_Electronigativity_ev 7.2695

PM7_Back_Donation_Energy_ev -0.973625

PM7_Electrophilicity_ev 6.784648895878804

OPENEYE_Name (1~{R},14~{S},15~{R},25~{S})-20-methoxy-25-methyl-4-aza-25-azoniahexacyclo[13.7.3.0^{1,14}.0^{3,12}.0^{5,10}.0^{17,22}]pentacosa-3,5,7,9,11,17(22),18,20-octaen-14-ol

SMILES c1ccc2c(c1)cc3c(n2)CC45c6cc(ccc6CC(C4(C3)O)[NH+](CC5)C)OC

Canonical_SMILES COc1ccc2c(c1)[C@@]13CC[N@@H+]([C@H](C2)[C@]3(O)Cc2c(C1)nc1ccccc1c2)C

InChI 1/C25H26N2O2/c1-27-10-9-24-15-22-18(11-17-5-3-4-6-21(17)26-22)14-25(24,28)23(27)12-16-7-8-19(29-2)13-20(16)24/h3-8,11,13,23,28H,9-10,12,14-15H2,1-2H3/p+1/fC25H27N2O2/h27H/q+1

InChI_3D 1S/C25H26N2O2/c1-27-10-9-24-15-22-18(11-17-5-3-4-6-21(17)26-22)14-25(24,28)23(27)12-16-7-8-19(29-2)13-20(16)24/h3-8,11,13,23,28H,9-10,12,14-15H2,1-2H3/p+1/t23-,24-,25-/m1/s1

AuxInfo 1/1/N:24,25,1,2,3,5,4,6,19,20,7,16,8,17,18,10,9,11,14,12,13,15,21,22,23,26,27,28,29/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3s7;s4;d7;s8d10;d5s9;s6d8;s11;s10;s11;s15;;s19;s16;s12s18s19;s17s21s22;;;s13d15;s20s21s24;s23;s14s25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s24;s24;s25;s25;s25;s28;s27;/rC:;-.5,-.866,0;1,0,0;6,-5.1962,0;0,-1.7321,0;5.5,-6.0622,0;2.5,-.866,0;4,-5.1962,0;1.5,-.866,0;5.5,-4.3301,0;3,-1.7321,0;4.5,-4.3301,0;1,-1.7321,0;4.5,-6.0622,0;2.5,-2.5981,0;6,-3.4641,0;4,-1.7321,0;3,-3.4641,0;3.4092,-3.8052,0;3.668,-2.8393,0;5.5,-2.5981,0;4,-3.4641,0;4.5,-2.5981,0;5.4091,-.8237,0;3,-6.9282,0;1.5,-2.5981,0;4.5341,-2.3393,0;5,-3.4641,0;4,-6.9282,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;6.5,-5.1962,0;-.25,-2.1651,0;5.75,-6.4952,0;2.75,-.433,0;3.5,-5.1962,0;6.383,-3.1427,0;6.383,-3.7855,0;3.9132,-1.2396,0;4.4698,-1.561,0;3.0868,-3.9565,0;2.5302,-3.6351,0;3.0557,-4.1587,0;2.9762,-3.5552,0;3.168,-2.8393,0;3.5386,-2.3563,0;5.8044,-2.2014,0;4.9761,-.5737,0;5.8421,-1.0737,0;5.6591,-.3907,0;3,-6.4282,0;3,-7.4282,0;2.5,-6.9282,0;5.5,-3.4641,0;4.1805,-1.9857,0;

Duplicates CHEMBL5198258_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198258_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198258_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198258_p7.sdf

Formula	C₂₅H₂₇N₂O₂
MW	387.5
InChIKey	YMQMJDTVNIMZPN-DEMPIARQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.4234
PSA	46.79
MR	118.977
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.72253
PM7_Total_Energy_ev	-4391.57305
PM7_Electronic_Energy_ev	-41336.90615
PM7_Dipole_Debye	13.56777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.164
PM7_LUMO_Energy_ev	-3.375
PM7_COSMO_Area_square_ang	379.47
PM7_COSMO_Volue_cubic_ang	464.79
PM7_Electron_Affinity_ev	3.375
PM7_Ionization_Energy_ev	11.164
PM7_Energy_Gap_ev	7.789
PM7_Global_Hardness_ev	3.8945
PM7_Global_Softness_ev	0.2567723712928489
PM7_Chemical_Potential_ev	-7.2695
PM7_Electronigativity_ev	7.2695
PM7_Back_Donation_Energy_ev	-0.973625
PM7_Electrophilicity_ev	6.784648895878804
OPENEYE_Name	(1~{R},14~{S},15~{R},25~{S})-20-methoxy-25-methyl-4-aza-25-azoniahexacyclo[13.7.3.0^{1,14}.0^{3,12}.0^{5,10}.0^{17,22}]pentacosa-3,5,7,9,11,17(22),18,20-octaen-14-ol
SMILES	c1ccc2c(c1)cc3c(n2)CC45c6cc(ccc6CC(C4(C3)O)[NH+](CC5)C)OC
Canonical_SMILES	COc1ccc2c(c1)[C@@]13CC[N@@H+]([C@H](C2)[C@]3(O)Cc2c(C1)nc1ccccc1c2)C
InChI	1/C25H26N2O2/c1-27-10-9-24-15-22-18(11-17-5-3-4-6-21(17)26-22)14-25(24,28)23(27)12-16-7-8-19(29-2)13-20(16)24/h3-8,11,13,23,28H,9-10,12,14-15H2,1-2H3/p+1/fC25H27N2O2/h27H/q+1
InChI_3D	1S/C25H26N2O2/c1-27-10-9-24-15-22-18(11-17-5-3-4-6-21(17)26-22)14-25(24,28)23(27)12-16-7-8-19(29-2)13-20(16)24/h3-8,11,13,23,28H,9-10,12,14-15H2,1-2H3/p+1/t23-,24-,25-/m1/s1
AuxInfo	1/1/N:24,25,1,2,3,5,4,6,19,20,7,16,8,17,18,10,9,11,14,12,13,15,21,22,23,26,27,28,29/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3s7;s4;d7;s8d10;d5s9;s6d8;s11;s10;s11;s15;;s19;s16;s12s18s19;s17s21s22;;;s13d15;s20s21s24;s23;s14s25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s24;s24;s25;s25;s25;s28;s27;/rC:;-.5,-.866,0;1,0,0;6,-5.1962,0;0,-1.7321,0;5.5,-6.0622,0;2.5,-.866,0;4,-5.1962,0;1.5,-.866,0;5.5,-4.3301,0;3,-1.7321,0;4.5,-4.3301,0;1,-1.7321,0;4.5,-6.0622,0;2.5,-2.5981,0;6,-3.4641,0;4,-1.7321,0;3,-3.4641,0;3.4092,-3.8052,0;3.668,-2.8393,0;5.5,-2.5981,0;4,-3.4641,0;4.5,-2.5981,0;5.4091,-.8237,0;3,-6.9282,0;1.5,-2.5981,0;4.5341,-2.3393,0;5,-3.4641,0;4,-6.9282,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;6.5,-5.1962,0;-.25,-2.1651,0;5.75,-6.4952,0;2.75,-.433,0;3.5,-5.1962,0;6.383,-3.1427,0;6.383,-3.7855,0;3.9132,-1.2396,0;4.4698,-1.561,0;3.0868,-3.9565,0;2.5302,-3.6351,0;3.0557,-4.1587,0;2.9762,-3.5552,0;3.168,-2.8393,0;3.5386,-2.3563,0;5.8044,-2.2014,0;4.9761,-.5737,0;5.8421,-1.0737,0;5.6591,-.3907,0;3,-6.4282,0;3,-7.4282,0;2.5,-6.9282,0;5.5,-3.4641,0;4.1805,-1.9857,0;
Duplicates	CHEMBL5198258_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198258_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198258_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198258_p7.sdf