CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101667_p0 (1783)

Formula C₂₀H₃₈N₂O

MW 322.53

InChIKey UIDULSARDMGOGN-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.31

logP 4.6941

PSA 32.34

MR 103.319

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.82552

PM7_Total_Energy_ev -3639.08993

PM7_Electronic_Energy_ev -31811.15769

PM7_Dipole_Debye 4.4596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.603

PM7_LUMO_Energy_ev 1.447

PM7_COSMO_Area_square_ang 392.65

PM7_COSMO_Volue_cubic_ang 461.48

PM7_Electron_Affinity_ev -1.447

PM7_Ionization_Energy_ev 8.603

PM7_Energy_Gap_ev 10.05

PM7_Global_Hardness_ev 5.025

PM7_Global_Softness_ev 0.19900497512437812

PM7_Chemical_Potential_ev -3.578

PM7_Electronigativity_ev 3.578

PM7_Back_Donation_Energy_ev -1.25625

PM7_Electrophilicity_ev 1.2738392039800994

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

SMILES C(=O)(C)NCCCN1CCC2(C1)CCC(CC2)(CCC)CCC

Canonical_SMILES CCCC1(CCC)CCC2(CC1)CCN(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)/f/h21H

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)

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:61cCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:7.7343,-2.4253,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.6088,.8144,0;3.57,.5074,0;2.617,-.8182,0;2.0197,-.0049,0;;8.5462,-3.009,0;-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;5.1989,-1.6691,0;4.3869,-1.0853,0;6.0108,-2.2528,0;3.575,-.5016,0;6.8228,-2.8366,0;7.8338,-1.4302,0;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;2.1746,1.0622,0;2.8099,1.2722,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;8.8381,-2.6031,0;8.2543,-3.415,0;8.9522,-3.3009,0;-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;5.4907,-1.2631,0;4.907,-2.0751,0;4.0951,-1.4913,0;4.6788,-.6794,0;6.3027,-1.8469,0;5.7189,-2.6588,0;6.773,-3.3341,0;

Duplicates CHEMBL101667_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101667_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101667_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101667_p0.sdf

Formula	C₂₀H₃₈N₂O
MW	322.53
InChIKey	UIDULSARDMGOGN-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.31
logP	4.6941
PSA	32.34
MR	103.319
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.82552
PM7_Total_Energy_ev	-3639.08993
PM7_Electronic_Energy_ev	-31811.15769
PM7_Dipole_Debye	4.4596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.603
PM7_LUMO_Energy_ev	1.447
PM7_COSMO_Area_square_ang	392.65
PM7_COSMO_Volue_cubic_ang	461.48
PM7_Electron_Affinity_ev	-1.447
PM7_Ionization_Energy_ev	8.603
PM7_Energy_Gap_ev	10.05
PM7_Global_Hardness_ev	5.025
PM7_Global_Softness_ev	0.19900497512437812
PM7_Chemical_Potential_ev	-3.578
PM7_Electronigativity_ev	3.578
PM7_Back_Donation_Energy_ev	-1.25625
PM7_Electrophilicity_ev	1.2738392039800994
OPENEYE_Name	~{N}-[3-[(2~{R})-8,8-dipropyl-2-azaspiro[4.5]decan-2-yl]propyl]acetamide
SMILES	C(=O)(C)NCCCN1CCC2(C1)CCC(CC2)(CCC)CCC
Canonical_SMILES	CCCC1(CCC)CCC2(CC1)CCN(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)/f/h21H
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)
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:61cCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:7.7343,-2.4253,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.6088,.8144,0;3.57,.5074,0;2.617,-.8182,0;2.0197,-.0049,0;;8.5462,-3.009,0;-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;5.1989,-1.6691,0;4.3869,-1.0853,0;6.0108,-2.2528,0;3.575,-.5016,0;6.8228,-2.8366,0;7.8338,-1.4302,0;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;2.1746,1.0622,0;2.8099,1.2722,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;8.8381,-2.6031,0;8.2543,-3.415,0;8.9522,-3.3009,0;-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;5.4907,-1.2631,0;4.907,-2.0751,0;4.0951,-1.4913,0;4.6788,-.6794,0;6.3027,-1.8469,0;5.7189,-2.6588,0;6.773,-3.3341,0;
Duplicates	CHEMBL101667_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101667_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101667_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101667_p0.sdf