CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194751_s0_p7 (2537388)

Formula C₂₁H₂₅N₂O₃

MW 353.44

InChIKey UJXHFFDUIJITON-WAFBZXBNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 3.5349

PSA 64.17

MR 108.089

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.58646

PM7_Total_Energy_ev -4168.17379

PM7_Electronic_Energy_ev -33379.31508

PM7_Dipole_Debye 13.69983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.632

PM7_LUMO_Energy_ev -3.552

PM7_COSMO_Area_square_ang 383.9

PM7_COSMO_Volue_cubic_ang 433.72

PM7_Electron_Affinity_ev 3.552

PM7_Ionization_Energy_ev 10.632

PM7_Energy_Gap_ev 7.08

PM7_Global_Hardness_ev 3.54

PM7_Global_Softness_ev 0.2824858757062147

PM7_Chemical_Potential_ev -7.092

PM7_Electronigativity_ev 7.092

PM7_Back_Donation_Energy_ev -0.885

PM7_Electrophilicity_ev 7.104020338983051

OPENEYE_Name (2'~{S},3~{R})-2'-[2-[(4-methoxyphenyl)methoxy]ethyl]spiro[indoline-3,3'-pyrrolidin-1-ium]-2-one

SMILES c1ccc2c(c1)C3(C(=O)N2)CC[NH2+]C3CCOCc4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)COCC[C@@H]1[NH2+]CC[C@@]21C(=O)Nc1c2cccc1

InChI 1/C21H24N2O3/c1-25-16-8-6-15(7-9-16)14-26-13-10-19-21(11-12-22-19)17-4-2-3-5-18(17)23-20(21)24/h2-9,19,22H,10-14H2,1H3,(H,23,24)/p+1/fC21H25N2O3/h22-23H/q+1

InChI_3D 1S/C21H24N2O3/c1-25-16-8-6-15(7-9-16)14-26-13-10-19-21(11-12-22-19)17-4-2-3-5-18(17)23-20(21)24/h2-9,19,22H,10-14H2,1H3,(H,23,24)/p+1/t19-,21+/m0/s1

AuxInfo 1/1/N:18,1,2,3,6,4,5,7,8,20,14,15,21,19,10,12,9,11,16,13,17,23,22,24,25,26/E:(6,7)(8,9)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;;s14;;s9s13s14s16;;s10;s16;s20;s11s13;s15s16;d13;s12s18;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;/rC:-2.2329,-4.941,0;-2.9761,-5.6101,0;-1.2818,-5.25,0;-.8675,.4975,0;.8675,.4975,0;-2.7681,-6.5883,0;-.8675,1.5027,0;.8675,1.5027,0;-1.0739,-6.2281,0;;-1.8171,-6.8973,0;0,2.0104,0;-.4158,-7.7063,0;.6581,-7.2281,0;1.4013,-6.559,0;0,-5.75,0;-.2079,-6.7281,0;-.866,3.5104,0;0,-1,0;0,-4,0;0,-3,0;-1.4103,-7.8108,0;.9945,-5.6455,0;.2533,-8.4494,0;0,3.0104,0;0,-2,0;-2.3369,-4.4519,0;-3.4516,-5.4556,0;-.9103,-4.9154,0;-1.3001,.2469,0;1.3001,.2469,0;-3.1397,-6.9228,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0297,-7.5627,0;.3642,-7.6327,0;1.8343,-6.309,0;1.6952,-6.9635,0;-.4973,-5.6977,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;.5,-4,0;-.5,-4,0;-.5,-3,0;.5,-3,0;-1.6603,-8.2438,0;.8906,-5.1564,0;1.47,-5.491,0;

Duplicates CHEMBL5194751_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194751_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194751_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194751_s0_p7.sdf

Formula	C₂₁H₂₅N₂O₃
MW	353.44
InChIKey	UJXHFFDUIJITON-WAFBZXBNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	3.5349
PSA	64.17
MR	108.089
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.58646
PM7_Total_Energy_ev	-4168.17379
PM7_Electronic_Energy_ev	-33379.31508
PM7_Dipole_Debye	13.69983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.632
PM7_LUMO_Energy_ev	-3.552
PM7_COSMO_Area_square_ang	383.9
PM7_COSMO_Volue_cubic_ang	433.72
PM7_Electron_Affinity_ev	3.552
PM7_Ionization_Energy_ev	10.632
PM7_Energy_Gap_ev	7.08
PM7_Global_Hardness_ev	3.54
PM7_Global_Softness_ev	0.2824858757062147
PM7_Chemical_Potential_ev	-7.092
PM7_Electronigativity_ev	7.092
PM7_Back_Donation_Energy_ev	-0.885
PM7_Electrophilicity_ev	7.104020338983051
OPENEYE_Name	(2'~{S},3~{R})-2'-[2-[(4-methoxyphenyl)methoxy]ethyl]spiro[indoline-3,3'-pyrrolidin-1-ium]-2-one
SMILES	c1ccc2c(c1)C3(C(=O)N2)CC[NH2+]C3CCOCc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)COCC[C@@H]1[NH2+]CC[C@@]21C(=O)Nc1c2cccc1
InChI	1/C21H24N2O3/c1-25-16-8-6-15(7-9-16)14-26-13-10-19-21(11-12-22-19)17-4-2-3-5-18(17)23-20(21)24/h2-9,19,22H,10-14H2,1H3,(H,23,24)/p+1/fC21H25N2O3/h22-23H/q+1
InChI_3D	1S/C21H24N2O3/c1-25-16-8-6-15(7-9-16)14-26-13-10-19-21(11-12-22-19)17-4-2-3-5-18(17)23-20(21)24/h2-9,19,22H,10-14H2,1H3,(H,23,24)/p+1/t19-,21+/m0/s1
AuxInfo	1/1/N:18,1,2,3,6,4,5,7,8,20,14,15,21,19,10,12,9,11,16,13,17,23,22,24,25,26/E:(6,7)(8,9)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;;s14;;s9s13s14s16;;s10;s16;s20;s11s13;s15s16;d13;s12s18;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;/rC:-2.2329,-4.941,0;-2.9761,-5.6101,0;-1.2818,-5.25,0;-.8675,.4975,0;.8675,.4975,0;-2.7681,-6.5883,0;-.8675,1.5027,0;.8675,1.5027,0;-1.0739,-6.2281,0;;-1.8171,-6.8973,0;0,2.0104,0;-.4158,-7.7063,0;.6581,-7.2281,0;1.4013,-6.559,0;0,-5.75,0;-.2079,-6.7281,0;-.866,3.5104,0;0,-1,0;0,-4,0;0,-3,0;-1.4103,-7.8108,0;.9945,-5.6455,0;.2533,-8.4494,0;0,3.0104,0;0,-2,0;-2.3369,-4.4519,0;-3.4516,-5.4556,0;-.9103,-4.9154,0;-1.3001,.2469,0;1.3001,.2469,0;-3.1397,-6.9228,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0297,-7.5627,0;.3642,-7.6327,0;1.8343,-6.309,0;1.6952,-6.9635,0;-.4973,-5.6977,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;.5,-4,0;-.5,-4,0;-.5,-3,0;.5,-3,0;-1.6603,-8.2438,0;.8906,-5.1564,0;1.47,-5.491,0;
Duplicates	CHEMBL5194751_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194751_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194751_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194751_s0_p7.sdf