CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101215_s0 (1297)

Formula C₂₁H₃₁NO₃

MW 345.48

InChIKey PLEYBXWAXFKQQX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 4.09098

PSA 59.32

MR 95.944

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.37869

PM7_Total_Energy_ev -4070.22195

PM7_Electronic_Energy_ev -37324.73379

PM7_Dipole_Debye 6.63902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.974

PM7_LUMO_Energy_ev 0.673

PM7_COSMO_Area_square_ang 342.31

PM7_COSMO_Volue_cubic_ang 440.63

PM7_Electron_Affinity_ev -0.673

PM7_Ionization_Energy_ev 9.974

PM7_Energy_Gap_ev 10.647

PM7_Global_Hardness_ev 5.3235

PM7_Global_Softness_ev 0.18784634169249553

PM7_Chemical_Potential_ev -4.6505

PM7_Electronigativity_ev 4.6505

PM7_Back_Donation_Energy_ev -1.330875

PM7_Electrophilicity_ev 2.03129052784822

OPENEYE_Name (1~{S},2~{S},6~{S},7~{S},10~{R},12~{S},13~{S})-12-(methoxymethoxy)-2,13-dimethyl-8-oxo-tetracyclo[11.2.1.0^{1,10}.0^{2,7}]hexadecane-6-carbonitrile

SMILES C(#N)C1CCCC2(C1C(=O)CC3C24CCC(C4)(C(C3)OCOC)C)C

Canonical_SMILES COCO[C@H]1C[C@@H]2CC(=O)[C@@H]3[C@]([C@]42C[C@]1(C)CC4)(C)CCC[C@@H]3C#N

InChI 1/C21H31NO3/c1-19-7-8-21(12-19)15(10-17(19)25-13-24-3)9-16(23)18-14(11-22)5-4-6-20(18,21)2/h14-15,17-18H,4-10,12-13H2,1-3H3

InChI_3D 1S/C21H31NO3/c1-19-7-8-21(12-19)15(10-17(19)25-13-24-3)9-16(23)18-14(11-22)5-4-6-20(18,21)2/h14-15,17-18H,4-10,12-13H2,1-3H3/t14-,15+,17+,18-,19+,20+,21+/m1/s1

AuxInfo 1/0/N:18,19,20,4,5,7,8,6,3,9,1,10,21,11,13,2,14,12,16,17,15,22,23,25,24/rA:56cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s4;s6;;;s1s5;s2s11;s3s9;s9;s6s10s13;s8s10s14;s7s12s15;s16;s17;;;t1;d2;s14s21;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:.6878,-1.7324,0;2.5284,.8448,0;3.0396,1.726,0;-.4946,.8763,0;;.5753,2.9676,0;.0192,1.7409,0;.5803,3.9734,0;3.0312,3.4633,0;2.1257,3.4066,0;1.0083,-.012,0;1.5145,.8545,0;2.5311,2.5971,0;2.5311,4.3352,0;1.5197,2.5971,0;1.5252,4.3352,0;1.0199,1.731,0;1.207,6.056,0;.5114,.87,0;6.9977,5.9514,0;5.117,5.2709,0;.5047,-2.7155,0;3.0234,-.0241,0;4.1767,4.9306,0;6.0574,5.6111,0;3.4218,2.0483,0;3.4227,1.4047,0;-.881,.559,0;-.8739,1.2021,0;.0813,-.4933,0;-.4716,-.1661,0;.4512,2.4833,0;.0794,3.0314,0;-.4486,1.9174,0;.1113,2.2323,0;.0838,3.9142,0;.4604,4.4588,0;3.4148,3.784,0;3.4139,3.1415,0;2.5107,3.7257,0;2.4879,3.0619,0;1.4769,-.1865,0;1.7687,1.2851,0;2.2821,2.1635,0;2.4447,4.8277,0;.7153,5.9651,0;1.6987,6.1469,0;1.1161,6.5477,0;.0809,1.1242,0;.9419,.6157,0;.2571,.4394,0;6.8276,6.4215,0;7.1678,5.4812,0;7.4679,6.1215,0;4.9469,5.741,0;5.2871,4.8007,0;

Duplicates CHEMBL101215_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101215_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101215_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101215_s0.sdf

Formula	C₂₁H₃₁NO₃
MW	345.48
InChIKey	PLEYBXWAXFKQQX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	4.09098
PSA	59.32
MR	95.944
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.37869
PM7_Total_Energy_ev	-4070.22195
PM7_Electronic_Energy_ev	-37324.73379
PM7_Dipole_Debye	6.63902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.974
PM7_LUMO_Energy_ev	0.673
PM7_COSMO_Area_square_ang	342.31
PM7_COSMO_Volue_cubic_ang	440.63
PM7_Electron_Affinity_ev	-0.673
PM7_Ionization_Energy_ev	9.974
PM7_Energy_Gap_ev	10.647
PM7_Global_Hardness_ev	5.3235
PM7_Global_Softness_ev	0.18784634169249553
PM7_Chemical_Potential_ev	-4.6505
PM7_Electronigativity_ev	4.6505
PM7_Back_Donation_Energy_ev	-1.330875
PM7_Electrophilicity_ev	2.03129052784822
OPENEYE_Name	(1~{S},2~{S},6~{S},7~{S},10~{R},12~{S},13~{S})-12-(methoxymethoxy)-2,13-dimethyl-8-oxo-tetracyclo[11.2.1.0^{1,10}.0^{2,7}]hexadecane-6-carbonitrile
SMILES	C(#N)C1CCCC2(C1C(=O)CC3C24CCC(C4)(C(C3)OCOC)C)C
Canonical_SMILES	COCO[C@H]1C[C@@H]2CC(=O)[C@@H]3[C@]([C@]42C[C@]1(C)CC4)(C)CCC[C@@H]3C#N
InChI	1/C21H31NO3/c1-19-7-8-21(12-19)15(10-17(19)25-13-24-3)9-16(23)18-14(11-22)5-4-6-20(18,21)2/h14-15,17-18H,4-10,12-13H2,1-3H3
InChI_3D	1S/C21H31NO3/c1-19-7-8-21(12-19)15(10-17(19)25-13-24-3)9-16(23)18-14(11-22)5-4-6-20(18,21)2/h14-15,17-18H,4-10,12-13H2,1-3H3/t14-,15+,17+,18-,19+,20+,21+/m1/s1
AuxInfo	1/0/N:18,19,20,4,5,7,8,6,3,9,1,10,21,11,13,2,14,12,16,17,15,22,23,25,24/rA:56cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s4;s6;;;s1s5;s2s11;s3s9;s9;s6s10s13;s8s10s14;s7s12s15;s16;s17;;;t1;d2;s14s21;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:.6878,-1.7324,0;2.5284,.8448,0;3.0396,1.726,0;-.4946,.8763,0;;.5753,2.9676,0;.0192,1.7409,0;.5803,3.9734,0;3.0312,3.4633,0;2.1257,3.4066,0;1.0083,-.012,0;1.5145,.8545,0;2.5311,2.5971,0;2.5311,4.3352,0;1.5197,2.5971,0;1.5252,4.3352,0;1.0199,1.731,0;1.207,6.056,0;.5114,.87,0;6.9977,5.9514,0;5.117,5.2709,0;.5047,-2.7155,0;3.0234,-.0241,0;4.1767,4.9306,0;6.0574,5.6111,0;3.4218,2.0483,0;3.4227,1.4047,0;-.881,.559,0;-.8739,1.2021,0;.0813,-.4933,0;-.4716,-.1661,0;.4512,2.4833,0;.0794,3.0314,0;-.4486,1.9174,0;.1113,2.2323,0;.0838,3.9142,0;.4604,4.4588,0;3.4148,3.784,0;3.4139,3.1415,0;2.5107,3.7257,0;2.4879,3.0619,0;1.4769,-.1865,0;1.7687,1.2851,0;2.2821,2.1635,0;2.4447,4.8277,0;.7153,5.9651,0;1.6987,6.1469,0;1.1161,6.5477,0;.0809,1.1242,0;.9419,.6157,0;.2571,.4394,0;6.8276,6.4215,0;7.1678,5.4812,0;7.4679,6.1215,0;4.9469,5.741,0;5.2871,4.8007,0;
Duplicates	CHEMBL101215_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101215_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101215_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101215_s0.sdf