CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101667_p7 (1784)

Formula C₂₀H₃₉N₂O

MW 323.54

InChIKey UIDULSARDMGOGN-BXVIMLRYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.31

logP 4.9083

PSA 33.54

MR 104.281

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.26915

PM7_Total_Energy_ev -3646.67068

PM7_Electronic_Energy_ev -32692.02758

PM7_Dipole_Debye 11.64716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.751

PM7_LUMO_Energy_ev -3.233

PM7_COSMO_Area_square_ang 388.09

PM7_COSMO_Volue_cubic_ang 459.4

PM7_Electron_Affinity_ev 3.233

PM7_Ionization_Energy_ev 12.751

PM7_Energy_Gap_ev 9.518

PM7_Global_Hardness_ev 4.759

PM7_Global_Softness_ev 0.21012817818869511

PM7_Chemical_Potential_ev -7.992

PM7_Electronigativity_ev 7.992

PM7_Back_Donation_Energy_ev -1.18975

PM7_Electrophilicity_ev 6.710660222735869

OPENEYE_Name ~{N}-[3-[(2~{R})-8,8-dipropyl-2-azoniaspiro[4.5]decan-2-yl]propyl]acetamide

SMILES C(=O)(C)NCCC[NH+]1CCC2(C1)CCC(CC2)(CCC)CCC

Canonical_SMILES CCCC1(CCC)CCC2(CC1)CC[N@@H+](C2)CCCNC(=O)C

InChI 1/C20H38N2O/c1-4-7-19(8-5-2)9-11-20(12-10-19)13-16-22(17-20)15-6-14-21-18(3)23/h4-17H2,1-3H3,(H,21,23)/p+1/fC20H39N2O/h21-22H/q+1

InChI_3D 1S/C20H38N2O/c1-4-7-19(8-5-2)9-11-20(12-10-19)13-16-22(17-20)15-6-14-21-18(3)23/h4-17H2,1-3H3,(H,21,23)/p+1

AuxInfo 1/1/N:12,13,11,16,17,18,14,15,4,5,2,3,6,20,19,7,8,1,10,9,22,21,23/E:(1,2)(4,5)(7,8)(9,10)(11,12)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s6;;s2s3s6s8;s4s5;s1;;;s10;s10;s12s14;s13s15;;s18;s18;s7s8s19;s1s20;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s21;/rC:6.7521,3.5405,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.617,-.8182,0;3.575,-.5016,0;2.6088,.8144,0;2.0197,-.0049,0;;7.7313,3.3375,0;-2.8666,-2.4177,0;-2.8733,2.4097,0;-1.3377,-1.1283,0;-1.3409,1.1245,0;-2.1021,-1.773,0;-2.1071,1.7671,0;4.1283,3.2001,0;3.9253,2.221,0;5.1075,2.9971,0;3.57,.5074,0;6.0867,2.7941,0;6.4383,4.49,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;2.8227,-1.2739,0;2.1853,-1.0704,0;4.072,-.4469,0;3.6814,-.9901,0;2.1746,1.0622,0;2.8099,1.2722,0;7.8328,3.8271,0;7.6297,2.8479,0;8.2208,3.236,0;-2.5442,-2.7999,0;-3.1889,-2.0355,0;-3.2488,-2.7401,0;-3.1946,2.0266,0;-3.2564,2.731,0;-2.552,2.7928,0;-1.6601,-.7461,0;-1.0154,-1.5105,0;-1.6622,.7414,0;-1.0196,1.5076,0;-2.4245,-1.3908,0;-1.7798,-2.1552,0;-2.4284,1.384,0;-1.7858,2.1502,0;4.2298,3.6897,0;3.6387,3.3016,0;4.4149,2.1194,0;3.4357,2.3225,0;5.209,3.4867,0;5.006,2.5075,0;6.2436,2.3193,0;4.0675,.4576,0;

Duplicates CHEMBL101667_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101667_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101667_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101667_p7.sdf

Formula	C₂₀H₃₉N₂O
MW	323.54
InChIKey	UIDULSARDMGOGN-BXVIMLRYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.31
logP	4.9083
PSA	33.54
MR	104.281
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.26915
PM7_Total_Energy_ev	-3646.67068
PM7_Electronic_Energy_ev	-32692.02758
PM7_Dipole_Debye	11.64716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.751
PM7_LUMO_Energy_ev	-3.233
PM7_COSMO_Area_square_ang	388.09
PM7_COSMO_Volue_cubic_ang	459.4
PM7_Electron_Affinity_ev	3.233
PM7_Ionization_Energy_ev	12.751
PM7_Energy_Gap_ev	9.518
PM7_Global_Hardness_ev	4.759
PM7_Global_Softness_ev	0.21012817818869511
PM7_Chemical_Potential_ev	-7.992
PM7_Electronigativity_ev	7.992
PM7_Back_Donation_Energy_ev	-1.18975
PM7_Electrophilicity_ev	6.710660222735869
OPENEYE_Name	~{N}-[3-[(2~{R})-8,8-dipropyl-2-azoniaspiro[4.5]decan-2-yl]propyl]acetamide
SMILES	C(=O)(C)NCCC[NH+]1CCC2(C1)CCC(CC2)(CCC)CCC
Canonical_SMILES	CCCC1(CCC)CCC2(CC1)CC[N@@H+](C2)CCCNC(=O)C
InChI	1/C20H38N2O/c1-4-7-19(8-5-2)9-11-20(12-10-19)13-16-22(17-20)15-6-14-21-18(3)23/h4-17H2,1-3H3,(H,21,23)/p+1/fC20H39N2O/h21-22H/q+1
InChI_3D	1S/C20H38N2O/c1-4-7-19(8-5-2)9-11-20(12-10-19)13-16-22(17-20)15-6-14-21-18(3)23/h4-17H2,1-3H3,(H,21,23)/p+1
AuxInfo	1/1/N:12,13,11,16,17,18,14,15,4,5,2,3,6,20,19,7,8,1,10,9,22,21,23/E:(1,2)(4,5)(7,8)(9,10)(11,12)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s6;;s2s3s6s8;s4s5;s1;;;s10;s10;s12s14;s13s15;;s18;s18;s7s8s19;s1s20;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s21;/rC:6.7521,3.5405,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.617,-.8182,0;3.575,-.5016,0;2.6088,.8144,0;2.0197,-.0049,0;;7.7313,3.3375,0;-2.8666,-2.4177,0;-2.8733,2.4097,0;-1.3377,-1.1283,0;-1.3409,1.1245,0;-2.1021,-1.773,0;-2.1071,1.7671,0;4.1283,3.2001,0;3.9253,2.221,0;5.1075,2.9971,0;3.57,.5074,0;6.0867,2.7941,0;6.4383,4.49,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;2.8227,-1.2739,0;2.1853,-1.0704,0;4.072,-.4469,0;3.6814,-.9901,0;2.1746,1.0622,0;2.8099,1.2722,0;7.8328,3.8271,0;7.6297,2.8479,0;8.2208,3.236,0;-2.5442,-2.7999,0;-3.1889,-2.0355,0;-3.2488,-2.7401,0;-3.1946,2.0266,0;-3.2564,2.731,0;-2.552,2.7928,0;-1.6601,-.7461,0;-1.0154,-1.5105,0;-1.6622,.7414,0;-1.0196,1.5076,0;-2.4245,-1.3908,0;-1.7798,-2.1552,0;-2.4284,1.384,0;-1.7858,2.1502,0;4.2298,3.6897,0;3.6387,3.3016,0;4.4149,2.1194,0;3.4357,2.3225,0;5.209,3.4867,0;5.006,2.5075,0;6.2436,2.3193,0;4.0675,.4576,0;
Duplicates	CHEMBL101667_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101667_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101667_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101667_p7.sdf