CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109505 (10210)

Formula C₂₁H₃₁NO₅

MW 377.48

InChIKey VNCFKKSDFWVWLZ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 4.0667

PSA 66.02

MR 102.847

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.38861

PM7_Total_Energy_ev -4661.33167

PM7_Electronic_Energy_ev -38248.23944

PM7_Dipole_Debye 3.28962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.659

PM7_LUMO_Energy_ev 0.316

PM7_COSMO_Area_square_ang 413.97

PM7_COSMO_Volue_cubic_ang 476.62

PM7_Electron_Affinity_ev -0.316

PM7_Ionization_Energy_ev 8.659

PM7_Energy_Gap_ev 8.975

PM7_Global_Hardness_ev 4.4875

PM7_Global_Softness_ev 0.22284122562674094

PM7_Chemical_Potential_ev -4.1715

PM7_Electronigativity_ev 4.1715

PM7_Back_Donation_Energy_ev -1.121875

PM7_Electrophilicity_ev 1.9388760167130918

OPENEYE_Name isopropyl ~{N}-[2-[4-[[(6~{S})-1,4-dioxaspiro[4.5]decan-6-yl]methyl]phenoxy]ethyl]carbamate

SMILES c1cc(ccc1CC2CCCCC23OCCO3)OCCNC(=O)OC(C)C

Canonical_SMILES CC(OC(=O)NCCOc1ccc(cc1)C[C@@H]1CCCCC21OCCO2)C

InChI 1/C21H31NO5/c1-16(2)27-20(23)22-11-12-24-19-8-6-17(7-9-19)15-18-5-3-4-10-21(18)25-13-14-26-21/h6-9,16,18H,3-5,10-15H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H31NO5/c1-16(2)27-20(23)22-11-12-24-19-8-6-17(7-9-19)15-18-5-3-4-10-21(18)25-13-14-26-21/h6-9,16,18H,3-5,10-15H2,1-2H3,(H,22,23)/t18-/m0/s1

AuxInfo 1/1/N:16,17,8,9,10,1,2,3,4,11,19,20,12,13,18,21,5,14,6,7,15,22,23,26,24,25,27/E:(1,2)(6,7)(8,9)(13,14)(25,26)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;;s12;s10;s11s14;;;s5s14;;s19;s16s17;s7s19;d7;s12s15;s13s15;s6s20;s7s21;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:1.9402,3.4843,0;.2312,3.1851,0;1.7669,4.4744,0;.0579,4.1753,0;1.1715,2.8446,0;.8248,4.8249,0;3.8922,7.3923,0;;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;3.575,-.5016,0;3.57,.5074,0;1.5163,.8746,0;2.0197,-.0049,0;5.3471,7.0033,0;4.6607,5.1248,0;1.3439,1.8596,0;2.1861,7.0936,0;1.4193,6.4518,0;5.0039,6.064,0;2.9529,7.7355,0;4.6591,8.0341,0;2.617,-.8182,0;2.6088,.8144,0;.6524,5.81,0;4.0646,6.4072,0;2.4096,3.312,0;-.1518,2.8637,0;2.1512,4.7942,0;-.4123,4.3455,0;-.3822,-.3224,0;-.3831,.3213,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;1.4288,-1.3613,0;4.072,-.4469,0;3.6814,-.9901,0;3.6715,.997,0;4.0675,.4576,0;1.9866,1.0444,0;4.8775,7.1749,0;5.8167,6.8317,0;5.5187,7.4729,0;4.1911,5.2964,0;5.1303,4.9532,0;4.4891,4.6552,0;1.8364,1.9458,0;.8514,1.7734,0;1.8652,7.477,0;2.507,6.7102,0;1.0983,6.8352,0;1.7402,6.0684,0;5.4735,5.8925,0;2.8667,8.228,0;

Duplicates CHEMBL109505

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109505.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109505.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109505.sdf

Formula	C₂₁H₃₁NO₅
MW	377.48
InChIKey	VNCFKKSDFWVWLZ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	4.0667
PSA	66.02
MR	102.847
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.38861
PM7_Total_Energy_ev	-4661.33167
PM7_Electronic_Energy_ev	-38248.23944
PM7_Dipole_Debye	3.28962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.659
PM7_LUMO_Energy_ev	0.316
PM7_COSMO_Area_square_ang	413.97
PM7_COSMO_Volue_cubic_ang	476.62
PM7_Electron_Affinity_ev	-0.316
PM7_Ionization_Energy_ev	8.659
PM7_Energy_Gap_ev	8.975
PM7_Global_Hardness_ev	4.4875
PM7_Global_Softness_ev	0.22284122562674094
PM7_Chemical_Potential_ev	-4.1715
PM7_Electronigativity_ev	4.1715
PM7_Back_Donation_Energy_ev	-1.121875
PM7_Electrophilicity_ev	1.9388760167130918
OPENEYE_Name	isopropyl ~{N}-[2-[4-[[(6~{S})-1,4-dioxaspiro[4.5]decan-6-yl]methyl]phenoxy]ethyl]carbamate
SMILES	c1cc(ccc1CC2CCCCC23OCCO3)OCCNC(=O)OC(C)C
Canonical_SMILES	CC(OC(=O)NCCOc1ccc(cc1)C[C@@H]1CCCCC21OCCO2)C
InChI	1/C21H31NO5/c1-16(2)27-20(23)22-11-12-24-19-8-6-17(7-9-19)15-18-5-3-4-10-21(18)25-13-14-26-21/h6-9,16,18H,3-5,10-15H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H31NO5/c1-16(2)27-20(23)22-11-12-24-19-8-6-17(7-9-19)15-18-5-3-4-10-21(18)25-13-14-26-21/h6-9,16,18H,3-5,10-15H2,1-2H3,(H,22,23)/t18-/m0/s1
AuxInfo	1/1/N:16,17,8,9,10,1,2,3,4,11,19,20,12,13,18,21,5,14,6,7,15,22,23,26,24,25,27/E:(1,2)(6,7)(8,9)(13,14)(25,26)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;;s12;s10;s11s14;;;s5s14;;s19;s16s17;s7s19;d7;s12s15;s13s15;s6s20;s7s21;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:1.9402,3.4843,0;.2312,3.1851,0;1.7669,4.4744,0;.0579,4.1753,0;1.1715,2.8446,0;.8248,4.8249,0;3.8922,7.3923,0;;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;3.575,-.5016,0;3.57,.5074,0;1.5163,.8746,0;2.0197,-.0049,0;5.3471,7.0033,0;4.6607,5.1248,0;1.3439,1.8596,0;2.1861,7.0936,0;1.4193,6.4518,0;5.0039,6.064,0;2.9529,7.7355,0;4.6591,8.0341,0;2.617,-.8182,0;2.6088,.8144,0;.6524,5.81,0;4.0646,6.4072,0;2.4096,3.312,0;-.1518,2.8637,0;2.1512,4.7942,0;-.4123,4.3455,0;-.3822,-.3224,0;-.3831,.3213,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;1.4288,-1.3613,0;4.072,-.4469,0;3.6814,-.9901,0;3.6715,.997,0;4.0675,.4576,0;1.9866,1.0444,0;4.8775,7.1749,0;5.8167,6.8317,0;5.5187,7.4729,0;4.1911,5.2964,0;5.1303,4.9532,0;4.4891,4.6552,0;1.8364,1.9458,0;.8514,1.7734,0;1.8652,7.477,0;2.507,6.7102,0;1.0983,6.8352,0;1.7402,6.0684,0;5.4735,5.8925,0;2.8667,8.228,0;
Duplicates	CHEMBL109505
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109505.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109505.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109505.sdf