CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196810_p0 (2539642)

Formula C₂₁H₃₀N₂O₂

MW 342.48

InChIKey ZVMMRGRHKMYGGP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.0662

PSA 32.78

MR 107.468

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.23159

PM7_Total_Energy_ev -3947.98834

PM7_Electronic_Energy_ev -34838.26166

PM7_Dipole_Debye 2.90007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev 0.297

PM7_COSMO_Area_square_ang 362.25

PM7_COSMO_Volue_cubic_ang 439.75

PM7_Electron_Affinity_ev -0.297

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 8.897

PM7_Global_Hardness_ev 4.4485

PM7_Global_Softness_ev 0.22479487467685738

PM7_Chemical_Potential_ev -4.1515

PM7_Electronigativity_ev 4.1515

PM7_Back_Donation_Energy_ev -1.112125

PM7_Electrophilicity_ev 1.9371644655501854

OPENEYE_Name (3~{S},7~{a}~{R},9~{R},11~{a}~{R})-3-isopropyl-9-(p-tolylmethyl)-2,3,6,7,7~{a},8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one

SMILES c1cc(ccc1C)CN2CCC34C(C2)CCC(=O)N3C(CO4)C(C)C

Canonical_SMILES CC([C@H]1CO[C@]23N1C(=O)CC[C@@H]3CN(CC2)Cc1ccc(cc1)C)C

InChI 1/C21H30N2O2/c1-15(2)19-14-25-21-10-11-22(12-17-6-4-16(3)5-7-17)13-18(21)8-9-20(24)23(19)21/h4-7,15,18-19H,8-14H2,1-3H3

InChI_3D 1S/C21H30N2O2/c1-15(2)19-14-25-21-10-11-22(12-17-6-4-16(3)5-7-17)13-18(21)8-9-20(24)23(19)21/h4-7,15,18-19H,8-14H2,1-3H3/t18-,19-,21-/m1/s1

AuxInfo 1/0/N:18,19,17,1,2,3,4,9,8,10,11,20,12,13,21,5,6,14,15,7,16,23,22,24,25/E:(1,2)(4,5)(6,7)/rA:55cCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;;s10;;;s9s12;s13;s10s14;s5;;;s6;s15s18s19;s7s15s16;s11s12s20;d7;s13s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,7.5104,0;1.7321,7.0104,0;1.7321,6.0104,0;-.866,5.5104,0;-.866,4.5104,0;.866,4.5104,0;-1.5388,6.5104,0;.866,5.5104,0;-.9511,7.3194,0;0,6.0104,0;0,-1,0;-1.1528,9.3249,0;.1675,9.8317,0;0,3.0104,0;-.2393,8.9181,0;0,7.0104,0;0,4.0104,0;.866,8.5104,0;-.9511,5.7014,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.2245,6.9236,0;1.9031,7.4802,0;1.9031,5.5406,0;2.2245,6.0972,0;-1.037,5.9802,0;-1.3584,5.4236,0;-1.3584,4.5972,0;-1.037,4.0406,0;1.037,4.0406,0;1.3584,4.5972,0;-1.9104,6.845,0;-1.9104,6.1758,0;.866,6.0104,0;-1.3841,7.5694,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.3562,8.8681,0;-.9494,9.7816,0;-1.6096,9.5282,0;-.2893,10.035,0;.6242,9.6283,0;.3708,10.2884,0;.5,3.0104,0;-.5,3.0104,0;.2175,8.7148,0;

Duplicates CHEMBL5196810_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196810_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196810_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196810_p0.sdf

Formula	C₂₁H₃₀N₂O₂
MW	342.48
InChIKey	ZVMMRGRHKMYGGP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.0662
PSA	32.78
MR	107.468
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.23159
PM7_Total_Energy_ev	-3947.98834
PM7_Electronic_Energy_ev	-34838.26166
PM7_Dipole_Debye	2.90007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	0.297
PM7_COSMO_Area_square_ang	362.25
PM7_COSMO_Volue_cubic_ang	439.75
PM7_Electron_Affinity_ev	-0.297
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	8.897
PM7_Global_Hardness_ev	4.4485
PM7_Global_Softness_ev	0.22479487467685738
PM7_Chemical_Potential_ev	-4.1515
PM7_Electronigativity_ev	4.1515
PM7_Back_Donation_Energy_ev	-1.112125
PM7_Electrophilicity_ev	1.9371644655501854
OPENEYE_Name	(3~{S},7~{a}~{R},9~{R},11~{a}~{R})-3-isopropyl-9-(p-tolylmethyl)-2,3,6,7,7~{a},8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one
SMILES	c1cc(ccc1C)CN2CCC34C(C2)CCC(=O)N3C(CO4)C(C)C
Canonical_SMILES	CC([C@H]1CO[C@]23N1C(=O)CC[C@@H]3CN(CC2)Cc1ccc(cc1)C)C
InChI	1/C21H30N2O2/c1-15(2)19-14-25-21-10-11-22(12-17-6-4-16(3)5-7-17)13-18(21)8-9-20(24)23(19)21/h4-7,15,18-19H,8-14H2,1-3H3
InChI_3D	1S/C21H30N2O2/c1-15(2)19-14-25-21-10-11-22(12-17-6-4-16(3)5-7-17)13-18(21)8-9-20(24)23(19)21/h4-7,15,18-19H,8-14H2,1-3H3/t18-,19-,21-/m1/s1
AuxInfo	1/0/N:18,19,17,1,2,3,4,9,8,10,11,20,12,13,21,5,6,14,15,7,16,23,22,24,25/E:(1,2)(4,5)(6,7)/rA:55cCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;;s10;;;s9s12;s13;s10s14;s5;;;s6;s15s18s19;s7s15s16;s11s12s20;d7;s13s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,7.5104,0;1.7321,7.0104,0;1.7321,6.0104,0;-.866,5.5104,0;-.866,4.5104,0;.866,4.5104,0;-1.5388,6.5104,0;.866,5.5104,0;-.9511,7.3194,0;0,6.0104,0;0,-1,0;-1.1528,9.3249,0;.1675,9.8317,0;0,3.0104,0;-.2393,8.9181,0;0,7.0104,0;0,4.0104,0;.866,8.5104,0;-.9511,5.7014,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.2245,6.9236,0;1.9031,7.4802,0;1.9031,5.5406,0;2.2245,6.0972,0;-1.037,5.9802,0;-1.3584,5.4236,0;-1.3584,4.5972,0;-1.037,4.0406,0;1.037,4.0406,0;1.3584,4.5972,0;-1.9104,6.845,0;-1.9104,6.1758,0;.866,6.0104,0;-1.3841,7.5694,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.3562,8.8681,0;-.9494,9.7816,0;-1.6096,9.5282,0;-.2893,10.035,0;.6242,9.6283,0;.3708,10.2884,0;.5,3.0104,0;-.5,3.0104,0;.2175,8.7148,0;
Duplicates	CHEMBL5196810_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196810_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196810_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196810_p0.sdf