CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196810_p7 (2539643)

Formula C₂₁H₃₁N₂O₂

MW 343.49

InChIKey ZVMMRGRHKMYGGP-WZRLKFMFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.2804

PSA 33.98

MR 108.431

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.32911

PM7_Total_Energy_ev -3955.56793

PM7_Electronic_Energy_ev -35559.47725

PM7_Dipole_Debye 8.68212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.283

PM7_LUMO_Energy_ev -3.708

PM7_COSMO_Area_square_ang 363.39

PM7_COSMO_Volue_cubic_ang 443.51

PM7_Electron_Affinity_ev 3.708

PM7_Ionization_Energy_ev 12.283

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -7.9955

PM7_Electronigativity_ev 7.9955

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 7.455162711370263

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

SMILES c1cc(ccc1C)C[NH+]2CCC34C(C2)CCC(=O)N3C(CO4)C(C)C

Canonical_SMILES CC([C@H]1CO[C@]23N1C(=O)CC[C@@H]3C[N@@H+](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/p+1/fC21H31N2O2/h22H/q+1

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/p+1/t18-,19-,21-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5863,7.9982,0;-.6015,8.1719,0;.0413,7.4058,0;-1.6276,5.3528,0;-.9848,4.5868,0;.342,5.7001,0;-2.7858,5.6864,0;-.3008,6.4661,0;-2.8555,6.6839,0;-1.2856,6.2925,0;0,-1,0;-4.2992,8.0905,0;-3.6135,9.3274,0;0,3.0104,0;-3.3379,8.3661,0;-1.9284,7.0585,0;0,4.7604,0;-2.2291,8.7643,0;-1.8155,5.4444,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.1685,8.4219,0;-.7725,8.6417,0;.4743,7.1558,0;.3626,7.7889,0;-2.0606,5.6028,0;-1.949,4.9698,0;-1.4178,4.3368,0;-.8138,4.1169,0;.775,5.4501,0;.6634,6.0831,0;-3.2855,5.7038,0;-2.8554,5.1912,0;-.4718,5.9963,0;-3.348,6.5971,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-4.437,8.5711,0;-4.1614,7.6099,0;-4.7798,7.9527,0;-3.1329,9.4652,0;-4.0942,9.1896,0;-3.7514,9.808,0;.5,3.0104,0;-.5,3.0104,0;-2.8573,8.504,0;.4924,4.6736,0;

Duplicates CHEMBL5196810_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196810_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196810_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196810_p7.sdf

Formula	C₂₁H₃₁N₂O₂
MW	343.49
InChIKey	ZVMMRGRHKMYGGP-WZRLKFMFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.2804
PSA	33.98
MR	108.431
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.32911
PM7_Total_Energy_ev	-3955.56793
PM7_Electronic_Energy_ev	-35559.47725
PM7_Dipole_Debye	8.68212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.283
PM7_LUMO_Energy_ev	-3.708
PM7_COSMO_Area_square_ang	363.39
PM7_COSMO_Volue_cubic_ang	443.51
PM7_Electron_Affinity_ev	3.708
PM7_Ionization_Energy_ev	12.283
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-7.9955
PM7_Electronigativity_ev	7.9955
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	7.455162711370263
OPENEYE_Name	(3~{S},7~{a}~{R},9~{R},11~{a}~{R})-3-isopropyl-9-(p-tolylmethyl)-3,6,7,7~{a},8,9,10,11-octahydro-2~{H}-oxazolo[2,3-j][1,6]naphthyridin-9-ium-5-one
SMILES	c1cc(ccc1C)C[NH+]2CCC34C(C2)CCC(=O)N3C(CO4)C(C)C
Canonical_SMILES	CC([C@H]1CO[C@]23N1C(=O)CC[C@@H]3C[N@@H+](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/p+1/fC21H31N2O2/h22H/q+1
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/p+1/t18-,19-,21-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5863,7.9982,0;-.6015,8.1719,0;.0413,7.4058,0;-1.6276,5.3528,0;-.9848,4.5868,0;.342,5.7001,0;-2.7858,5.6864,0;-.3008,6.4661,0;-2.8555,6.6839,0;-1.2856,6.2925,0;0,-1,0;-4.2992,8.0905,0;-3.6135,9.3274,0;0,3.0104,0;-3.3379,8.3661,0;-1.9284,7.0585,0;0,4.7604,0;-2.2291,8.7643,0;-1.8155,5.4444,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.1685,8.4219,0;-.7725,8.6417,0;.4743,7.1558,0;.3626,7.7889,0;-2.0606,5.6028,0;-1.949,4.9698,0;-1.4178,4.3368,0;-.8138,4.1169,0;.775,5.4501,0;.6634,6.0831,0;-3.2855,5.7038,0;-2.8554,5.1912,0;-.4718,5.9963,0;-3.348,6.5971,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-4.437,8.5711,0;-4.1614,7.6099,0;-4.7798,7.9527,0;-3.1329,9.4652,0;-4.0942,9.1896,0;-3.7514,9.808,0;.5,3.0104,0;-.5,3.0104,0;-2.8573,8.504,0;.4924,4.6736,0;
Duplicates	CHEMBL5196810_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196810_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196810_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196810_p7.sdf