CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199634_s0_p7 (2542615)

Formula C₂₀H₃₀NO₃

MW 332.46

InChIKey ZWIWXTZAACGRQQ-BBVWFUBDNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 4.0177

PSA 52.14

MR 101.301

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.93848

PM7_Total_Energy_ev -3927.31933

PM7_Electronic_Energy_ev -32095.84208

PM7_Dipole_Debye 26.38497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.207

PM7_LUMO_Energy_ev -3.599

PM7_COSMO_Area_square_ang 374.27

PM7_COSMO_Volue_cubic_ang 430.52

PM7_Electron_Affinity_ev 3.599

PM7_Ionization_Energy_ev 11.207

PM7_Energy_Gap_ev 7.608

PM7_Global_Hardness_ev 3.804

PM7_Global_Softness_ev 0.2628811777076761

PM7_Chemical_Potential_ev -7.403

PM7_Electronigativity_ev 7.403

PM7_Back_Donation_Energy_ev -0.951

PM7_Electrophilicity_ev 7.2035237907465826

OPENEYE_Name (2~{S})-6-isobutoxy-5-methoxy-2-(piperidin-1-ium-4-ylmethyl)indan-1-one

SMILES c1c2c(cc(c1OCC(C)C)OC)CC(C2=O)CC3CC[NH2+]CC3

Canonical_SMILES COc1cc2C[C@@H](C(=O)c2cc1OCC(C)C)CC1CC[NH2+]CC1

InChI 1/C20H29NO3/c1-13(2)12-24-19-11-17-15(10-18(19)23-3)9-16(20(17)22)8-14-4-6-21-7-5-14/h10-11,13-14,16,21H,4-9,12H2,1-3H3/p+1/fC20H30NO3/h21H/q+1

InChI_3D 1S/C20H29NO3/c1-13(2)12-24-19-11-17-15(10-18(19)23-3)9-16(20(17)22)8-14-4-6-21-7-5-14/h10-11,13-14,16,21H,4-9,12H2,1-3H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:15,16,17,9,10,11,12,18,8,2,1,19,20,14,4,13,3,6,5,7,21,22,23,24/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;;;s9;s10;s7s8;s9s10;;;;s13s14;;s15s16s19;s11s12;d7;s6s17;s5s19;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s21;/rC:3.538,-2.8622,0;3.8197,-.8704,0;2.7481,-2.2489,0;2.8891,-1.2517,0;4.4672,-2.4908,0;4.608,-1.4949,0;1.7561,-2.423,0;1.9843,-.8097,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.2841,-1.5333,0;;5.9608,-5.2296,0;4.8295,-6.0781,0;5.6796,-.1341,0;.642,-.7667,0;5.1123,-4.0982,0;4.9709,-5.0881,0;0,2.0104,0;1.317,-3.3214,0;5.5366,-1.1238,0;5.2538,-3.1082,0;3.4683,-3.3573,0;3.8898,-.3753,0;2.2496,-.3859,0;1.5906,-.5015,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.8693,-1.8125,0;-.321,-.3833,0;6.0316,-4.7346,0;5.8901,-5.7245,0;6.4558,-5.3003,0;5.3244,-6.1488,0;4.3345,-6.0073,0;4.7587,-6.573,0;5.1847,-.0626,0;6.1744,-.2055,0;5.751,.3608,0;.2587,-1.0877,0;1.0254,-.4456,0;5.6073,-4.1689,0;4.6174,-4.0275,0;4.4759,-5.0174,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates CHEMBL5199634_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199634_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199634_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199634_s0_p7.sdf

Formula	C₂₀H₃₀NO₃
MW	332.46
InChIKey	ZWIWXTZAACGRQQ-BBVWFUBDNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	4.0177
PSA	52.14
MR	101.301
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.93848
PM7_Total_Energy_ev	-3927.31933
PM7_Electronic_Energy_ev	-32095.84208
PM7_Dipole_Debye	26.38497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.207
PM7_LUMO_Energy_ev	-3.599
PM7_COSMO_Area_square_ang	374.27
PM7_COSMO_Volue_cubic_ang	430.52
PM7_Electron_Affinity_ev	3.599
PM7_Ionization_Energy_ev	11.207
PM7_Energy_Gap_ev	7.608
PM7_Global_Hardness_ev	3.804
PM7_Global_Softness_ev	0.2628811777076761
PM7_Chemical_Potential_ev	-7.403
PM7_Electronigativity_ev	7.403
PM7_Back_Donation_Energy_ev	-0.951
PM7_Electrophilicity_ev	7.2035237907465826
OPENEYE_Name	(2~{S})-6-isobutoxy-5-methoxy-2-(piperidin-1-ium-4-ylmethyl)indan-1-one
SMILES	c1c2c(cc(c1OCC(C)C)OC)CC(C2=O)CC3CC[NH2+]CC3
Canonical_SMILES	COc1cc2C[C@@H](C(=O)c2cc1OCC(C)C)CC1CC[NH2+]CC1
InChI	1/C20H29NO3/c1-13(2)12-24-19-11-17-15(10-18(19)23-3)9-16(20(17)22)8-14-4-6-21-7-5-14/h10-11,13-14,16,21H,4-9,12H2,1-3H3/p+1/fC20H30NO3/h21H/q+1
InChI_3D	1S/C20H29NO3/c1-13(2)12-24-19-11-17-15(10-18(19)23-3)9-16(20(17)22)8-14-4-6-21-7-5-14/h10-11,13-14,16,21H,4-9,12H2,1-3H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:15,16,17,9,10,11,12,18,8,2,1,19,20,14,4,13,3,6,5,7,21,22,23,24/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;;;s9;s10;s7s8;s9s10;;;;s13s14;;s15s16s19;s11s12;d7;s6s17;s5s19;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s21;/rC:3.538,-2.8622,0;3.8197,-.8704,0;2.7481,-2.2489,0;2.8891,-1.2517,0;4.4672,-2.4908,0;4.608,-1.4949,0;1.7561,-2.423,0;1.9843,-.8097,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.2841,-1.5333,0;;5.9608,-5.2296,0;4.8295,-6.0781,0;5.6796,-.1341,0;.642,-.7667,0;5.1123,-4.0982,0;4.9709,-5.0881,0;0,2.0104,0;1.317,-3.3214,0;5.5366,-1.1238,0;5.2538,-3.1082,0;3.4683,-3.3573,0;3.8898,-.3753,0;2.2496,-.3859,0;1.5906,-.5015,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.8693,-1.8125,0;-.321,-.3833,0;6.0316,-4.7346,0;5.8901,-5.7245,0;6.4558,-5.3003,0;5.3244,-6.1488,0;4.3345,-6.0073,0;4.7587,-6.573,0;5.1847,-.0626,0;6.1744,-.2055,0;5.751,.3608,0;.2587,-1.0877,0;1.0254,-.4456,0;5.6073,-4.1689,0;4.6174,-4.0275,0;4.4759,-5.0174,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	CHEMBL5199634_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199634_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199634_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199634_s0_p7.sdf