CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186514_m2 (2528365)

Formula C₃₂H₅₃N₂O

MW 481.78

InChIKey NPCOUAMTLOSKPR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 11

Unbranched_Chain 6

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 1

XLogP3 0

XLogP 7.44

logP 8.0687

PSA 30.09

MR 151.315

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.0094

PM7_Total_Energy_ev -5309.21886

PM7_Electronic_Energy_ev -60547.40843

PM7_Dipole_Debye 14.26852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.333

PM7_LUMO_Energy_ev -3.726

PM7_COSMO_Area_square_ang 523.53

PM7_COSMO_Volue_cubic_ang 669.33

PM7_Electron_Affinity_ev 3.726

PM7_Ionization_Energy_ev 11.333

PM7_Energy_Gap_ev 7.607

PM7_Global_Hardness_ev 3.8035

PM7_Global_Softness_ev 0.26291573550677005

PM7_Chemical_Potential_ev -7.5295

PM7_Electronigativity_ev 7.5295

PM7_Back_Donation_Energy_ev -0.950875

PM7_Electrophilicity_ev 7.4527895688181935

OPENEYE_Name (1~{R},2~{S},9~{S},12~{S},13~{R},16~{S})-5,7-dihexyl-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+]1CCCCCC)CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)CCCCCC

Canonical_SMILES CCCCCCn1cn(c2c1C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CC=C1[C@]2(C)CC[C@@H](C1)O)CCCCCC

InChI 1/C32H53N2O/c1-5-7-9-11-19-33-23-34(20-12-10-8-6-2)30-29(33)22-28-26-14-13-24-21-25(35)15-17-31(24,3)27(26)16-18-32(28,30)4/h13,23,25-28,35H,5-12,14-22H2,1-4H3/q+1

InChI_3D 1S/C32H53N2O/c1-5-7-9-11-19-33-23-34(20-12-10-8-6-2)30-29(33)22-28-26-14-13-24-21-25(35)15-17-31(24,3)27(26)16-18-32(28,30)4/h13,23,25-28,35H,5-12,14-22H2,1-4H3/t25-,26+,27-,28-,31-,32-/m0/s1

AuxInfo 1/0/N:22,21,20,19,24,23,26,25,28,27,30,29,4,7,10,9,12,11,32,31,8,6,1,5,16,14,15,13,3,2,18,17,34,33,35/CRV:33+1/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s1s2s31;d1s3s32;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;s35;/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;4.5252,4.2608,0;.8686,.5076,0;3.8139,10.0731,0;7.5228,-1.86,0;4.1228,9.122,0;8.1108,-1.0511,0;4.4318,8.1709,0;8.6987,-.2422,0;4.7407,7.2198,0;9.2867,.5667,0;5.0497,6.2688,0;8.4778,1.1547,0;5.3586,5.3177,0;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;4.0279,4.3125,0;5.0225,4.2091,0;4.5769,4.7581,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;3.3384,9.9186,0;4.2894,10.2276,0;3.6594,10.5486,0;7.9272,-2.1539,0;7.1183,-1.566,0;7.2288,-2.2644,0;4.5984,9.2765,0;3.6473,8.9675,0;7.7063,-.7571,0;8.5152,-1.345,0;4.9073,8.3254,0;3.9563,8.0164,0;8.2943,.0518,0;9.1032,-.5362,0;5.2163,7.3743,0;4.2652,7.0654,0;9.6911,.2727,0;9.5807,.9712,0;5.5252,6.4232,0;4.5742,6.1143,0;8.1838,.7502,0;8.7718,1.5591,0;5.8342,5.4722,0;4.8831,5.1632,0;7.3749,1.3382,0;7.9629,2.1471,0;-1.0876,-1.7334,0;

Duplicates CHEMBL5186514_m2;CHEMBL5221851

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186514_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186514_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186514_m2.sdf

Formula	C₃₂H₅₃N₂O
MW	481.78
InChIKey	NPCOUAMTLOSKPR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	11
Unbranched_Chain	6
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	1
XLogP3	0
XLogP	7.44
logP	8.0687
PSA	30.09
MR	151.315
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.0094
PM7_Total_Energy_ev	-5309.21886
PM7_Electronic_Energy_ev	-60547.40843
PM7_Dipole_Debye	14.26852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.333
PM7_LUMO_Energy_ev	-3.726
PM7_COSMO_Area_square_ang	523.53
PM7_COSMO_Volue_cubic_ang	669.33
PM7_Electron_Affinity_ev	3.726
PM7_Ionization_Energy_ev	11.333
PM7_Energy_Gap_ev	7.607
PM7_Global_Hardness_ev	3.8035
PM7_Global_Softness_ev	0.26291573550677005
PM7_Chemical_Potential_ev	-7.5295
PM7_Electronigativity_ev	7.5295
PM7_Back_Donation_Energy_ev	-0.950875
PM7_Electrophilicity_ev	7.4527895688181935
OPENEYE_Name	(1~{R},2~{S},9~{S},12~{S},13~{R},16~{S})-5,7-dihexyl-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+]1CCCCCC)CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)CCCCCC
Canonical_SMILES	CCCCCCn1cn(c2c1C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CC=C1[C@]2(C)CC[C@@H](C1)O)CCCCCC
InChI	1/C32H53N2O/c1-5-7-9-11-19-33-23-34(20-12-10-8-6-2)30-29(33)22-28-26-14-13-24-21-25(35)15-17-31(24,3)27(26)16-18-32(28,30)4/h13,23,25-28,35H,5-12,14-22H2,1-4H3/q+1
InChI_3D	1S/C32H53N2O/c1-5-7-9-11-19-33-23-34(20-12-10-8-6-2)30-29(33)22-28-26-14-13-24-21-25(35)15-17-31(24,3)27(26)16-18-32(28,30)4/h13,23,25-28,35H,5-12,14-22H2,1-4H3/t25-,26+,27-,28-,31-,32-/m0/s1
AuxInfo	1/0/N:22,21,20,19,24,23,26,25,28,27,30,29,4,7,10,9,12,11,32,31,8,6,1,5,16,14,15,13,3,2,18,17,34,33,35/CRV:33+1/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s1s2s31;d1s3s32;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;s35;/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;4.5252,4.2608,0;.8686,.5076,0;3.8139,10.0731,0;7.5228,-1.86,0;4.1228,9.122,0;8.1108,-1.0511,0;4.4318,8.1709,0;8.6987,-.2422,0;4.7407,7.2198,0;9.2867,.5667,0;5.0497,6.2688,0;8.4778,1.1547,0;5.3586,5.3177,0;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;4.0279,4.3125,0;5.0225,4.2091,0;4.5769,4.7581,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;3.3384,9.9186,0;4.2894,10.2276,0;3.6594,10.5486,0;7.9272,-2.1539,0;7.1183,-1.566,0;7.2288,-2.2644,0;4.5984,9.2765,0;3.6473,8.9675,0;7.7063,-.7571,0;8.5152,-1.345,0;4.9073,8.3254,0;3.9563,8.0164,0;8.2943,.0518,0;9.1032,-.5362,0;5.2163,7.3743,0;4.2652,7.0654,0;9.6911,.2727,0;9.5807,.9712,0;5.5252,6.4232,0;4.5742,6.1143,0;8.1838,.7502,0;8.7718,1.5591,0;5.8342,5.4722,0;4.8831,5.1632,0;7.3749,1.3382,0;7.9629,2.1471,0;-1.0876,-1.7334,0;
Duplicates	CHEMBL5186514_m2;CHEMBL5221851
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186514_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186514_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186514_m2.sdf