CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188199_m2 (2530155)

Formula C₃₄H₅₇N₂O

MW 509.84

InChIKey WIFGFSWLDQWMKA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 94

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 98

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 6

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 8.43

logP 8.8489

PSA 30.09

MR 160.929

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.45952

PM7_Total_Energy_ev -5609.13232

PM7_Electronic_Energy_ev -65249.43012

PM7_Dipole_Debye 11.7616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.31

PM7_LUMO_Energy_ev -3.724

PM7_COSMO_Area_square_ang 538.91

PM7_COSMO_Volue_cubic_ang 727.09

PM7_Electron_Affinity_ev 3.724

PM7_Ionization_Energy_ev 11.31

PM7_Energy_Gap_ev 7.586

PM7_Global_Hardness_ev 3.793

PM7_Global_Softness_ev 0.2636435539151068

PM7_Chemical_Potential_ev -7.517

PM7_Electronigativity_ev 7.517

PM7_Back_Donation_Energy_ev -0.94825

PM7_Electrophilicity_ev 7.448627603480095

OPENEYE_Name (1~{R},2~{S},9~{S},12~{S},13~{R},16~{S})-5,7-diheptyl-9,13-dimethyl-7-aza-5-azoniapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-4(8),5,18-trien-16-ol

SMILES c1n(c2c([n+]1CCCCCCC)CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)CCCCCCC

Canonical_SMILES CCCCCCCn1cn(c2c1C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CC=C1[C@]2(C)CC[C@@H](C1)O)CCCCCCC

InChI 1/C34H57N2O/c1-5-7-9-11-13-21-35-25-36(22-14-12-10-8-6-2)32-31(35)24-30-28-16-15-26-23-27(37)17-19-33(26,3)29(28)18-20-34(30,32)4/h15,25,27-30,37H,5-14,16-24H2,1-4H3/q+1

InChI_3D 1S/C34H57N2O/c1-5-7-9-11-13-21-35-25-36(22-14-12-10-8-6-2)32-31(35)24-30-28-16-15-26-23-27(37)17-19-33(26,3)29(28)18-20-34(30,32)4/h15,25,27-30,37H,5-14,16-24H2,1-4H3/t27-,28+,29-,30-,33-,34-/m0/s1

AuxInfo 1/0/N:22,21,20,19,24,23,26,25,28,27,30,29,32,31,4,7,10,9,12,11,34,33,8,6,1,5,16,14,15,13,3,2,18,17,36,35,37/CRV:35+1/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s3;s4;s5;;;s9;s10;s6;s7s13;s9s14;s8s10;s2s11s13;s5s12s15;s17;s18;;;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s1s2s33;d1s3s34;s16;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s37;/rC:6.8602,3.3411,0;5.3053,2.836,0;5.899,2.0186,0;2.6038,-.4989,0;1.7371,0,0;5.311,1.1991,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5197,0;0,1.0111,0;3.4743,3.0237,0;.8679,1.5136,0;4.3477,1.5085,0;3.4759,1.0071,0;2.6012,1.5124,0;;4.3442,2.5202,0;1.7358,1.0056,0;4.4476,3.5148,0;.8686,.5076,0;2.4524,7.7908,0;12.5222,-1.7851,0;3.4035,8.0997,0;11.7133,-1.1972,0;4.3546,8.4087,0;10.9045,-.6092,0;4.6635,7.4576,0;10.0956,-.0212,0;4.9725,6.5065,0;9.2867,.5667,0;5.2814,5.5555,0;8.4778,1.1547,0;5.5904,4.6044,0;7.6689,1.7426,0;5.8993,3.6533,0;6.86,2.3306,0;-.5953,-1.6456,0;7.2647,3.635,0;2.6038,-.9989,0;5.7453,.9513,0;5.1096,.7415,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4318,0;2.4257,2.9896,0;-.4924,.9241,0;-.1714,1.4808,0;3.1536,3.4073,0;3.7963,3.4062,0;.547,1.897,0;1.1907,1.8955,0;3.9145,1.7581,0;3.0427,.7574,0;3.0337,1.7633,0;-.4925,.0863,0;3.9503,3.5665,0;4.9449,3.4631,0;4.4993,4.0122,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;2.6069,7.3153,0;2.2979,8.2663,0;1.9769,7.6363,0;12.2283,-2.1896,0;12.8162,-1.3807,0;12.9267,-2.0791,0;3.249,8.5753,0;3.558,7.6242,0;11.4194,-1.6016,0;12.0073,-.7927,0;4.8301,8.5632,0;4.2001,8.8842,0;10.6105,-1.0136,0;11.1984,-.2048,0;5.139,7.6121,0;4.188,7.3031,0;9.8016,-.4257,0;10.3895,.3832,0;5.448,6.661,0;4.4969,6.3521,0;8.9927,.1623,0;9.5807,.9712,0;5.7569,5.7099,0;4.8059,5.401,0;8.1838,.7502,0;8.7718,1.5591,0;6.0659,4.7589,0;5.1148,4.4499,0;7.3749,1.3382,0;7.9629,2.1471,0;-1.0876,-1.7334,0;

Duplicates CHEMBL5188199_m2;CHEMBL5221832

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188199_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188199_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188199_m2.sdf

Formula	C₃₄H₅₇N₂O
MW	509.84
InChIKey	WIFGFSWLDQWMKA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	94
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	98
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	6
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	8.43
logP	8.8489
PSA	30.09
MR	160.929
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.45952
PM7_Total_Energy_ev	-5609.13232
PM7_Electronic_Energy_ev	-65249.43012
PM7_Dipole_Debye	11.7616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.31
PM7_LUMO_Energy_ev	-3.724
PM7_COSMO_Area_square_ang	538.91
PM7_COSMO_Volue_cubic_ang	727.09
PM7_Electron_Affinity_ev	3.724
PM7_Ionization_Energy_ev	11.31
PM7_Energy_Gap_ev	7.586
PM7_Global_Hardness_ev	3.793
PM7_Global_Softness_ev	0.2636435539151068
PM7_Chemical_Potential_ev	-7.517
PM7_Electronigativity_ev	7.517
PM7_Back_Donation_Energy_ev	-0.94825
PM7_Electrophilicity_ev	7.448627603480095
OPENEYE_Name	(1~{R},2~{S},9~{S},12~{S},13~{R},16~{S})-5,7-diheptyl-9,13-dimethyl-7-aza-5-azoniapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-4(8),5,18-trien-16-ol
SMILES	c1n(c2c([n+]1CCCCCCC)CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)CCCCCCC
Canonical_SMILES	CCCCCCCn1cn(c2c1C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CC=C1[C@]2(C)CC[C@@H](C1)O)CCCCCCC
InChI	1/C34H57N2O/c1-5-7-9-11-13-21-35-25-36(22-14-12-10-8-6-2)32-31(35)24-30-28-16-15-26-23-27(37)17-19-33(26,3)29(28)18-20-34(30,32)4/h15,25,27-30,37H,5-14,16-24H2,1-4H3/q+1
InChI_3D	1S/C34H57N2O/c1-5-7-9-11-13-21-35-25-36(22-14-12-10-8-6-2)32-31(35)24-30-28-16-15-26-23-27(37)17-19-33(26,3)29(28)18-20-34(30,32)4/h15,25,27-30,37H,5-14,16-24H2,1-4H3/t27-,28+,29-,30-,33-,34-/m0/s1
AuxInfo	1/0/N:22,21,20,19,24,23,26,25,28,27,30,29,32,31,4,7,10,9,12,11,34,33,8,6,1,5,16,14,15,13,3,2,18,17,36,35,37/CRV:35+1/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s3;s4;s5;;;s9;s10;s6;s7s13;s9s14;s8s10;s2s11s13;s5s12s15;s17;s18;;;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s1s2s33;d1s3s34;s16;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s37;/rC:6.8602,3.3411,0;5.3053,2.836,0;5.899,2.0186,0;2.6038,-.4989,0;1.7371,0,0;5.311,1.1991,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5197,0;0,1.0111,0;3.4743,3.0237,0;.8679,1.5136,0;4.3477,1.5085,0;3.4759,1.0071,0;2.6012,1.5124,0;;4.3442,2.5202,0;1.7358,1.0056,0;4.4476,3.5148,0;.8686,.5076,0;2.4524,7.7908,0;12.5222,-1.7851,0;3.4035,8.0997,0;11.7133,-1.1972,0;4.3546,8.4087,0;10.9045,-.6092,0;4.6635,7.4576,0;10.0956,-.0212,0;4.9725,6.5065,0;9.2867,.5667,0;5.2814,5.5555,0;8.4778,1.1547,0;5.5904,4.6044,0;7.6689,1.7426,0;5.8993,3.6533,0;6.86,2.3306,0;-.5953,-1.6456,0;7.2647,3.635,0;2.6038,-.9989,0;5.7453,.9513,0;5.1096,.7415,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4318,0;2.4257,2.9896,0;-.4924,.9241,0;-.1714,1.4808,0;3.1536,3.4073,0;3.7963,3.4062,0;.547,1.897,0;1.1907,1.8955,0;3.9145,1.7581,0;3.0427,.7574,0;3.0337,1.7633,0;-.4925,.0863,0;3.9503,3.5665,0;4.9449,3.4631,0;4.4993,4.0122,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;2.6069,7.3153,0;2.2979,8.2663,0;1.9769,7.6363,0;12.2283,-2.1896,0;12.8162,-1.3807,0;12.9267,-2.0791,0;3.249,8.5753,0;3.558,7.6242,0;11.4194,-1.6016,0;12.0073,-.7927,0;4.8301,8.5632,0;4.2001,8.8842,0;10.6105,-1.0136,0;11.1984,-.2048,0;5.139,7.6121,0;4.188,7.3031,0;9.8016,-.4257,0;10.3895,.3832,0;5.448,6.661,0;4.4969,6.3521,0;8.9927,.1623,0;9.5807,.9712,0;5.7569,5.7099,0;4.8059,5.401,0;8.1838,.7502,0;8.7718,1.5591,0;6.0659,4.7589,0;5.1148,4.4499,0;7.3749,1.3382,0;7.9629,2.1471,0;-1.0876,-1.7334,0;
Duplicates	CHEMBL5188199_m2;CHEMBL5221832
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188199_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188199_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188199_m2.sdf