CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197074_s0_p7 (2539922)

Formula C₂₄H₂₈ClN₂O₄

MW 443.95

InChIKey IJLPDJGFJVDYIC-ZSVUTHRWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.27

logP 4.1854

PSA 61.56

MR 128.553

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.42334

PM7_Total_Energy_ev -5136.81589

PM7_Electronic_Energy_ev -41500.88523

PM7_Dipole_Debye 27.04894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.82

PM7_LUMO_Energy_ev -4.24

PM7_COSMO_Area_square_ang 470.63

PM7_COSMO_Volue_cubic_ang 529.88

PM7_Electron_Affinity_ev 4.24

PM7_Ionization_Energy_ev 10.82

PM7_Energy_Gap_ev 6.58

PM7_Global_Hardness_ev 3.29

PM7_Global_Softness_ev 0.303951367781155

PM7_Chemical_Potential_ev -7.53

PM7_Electronigativity_ev 7.53

PM7_Back_Donation_Energy_ev -0.8225

PM7_Electrophilicity_ev 8.617158054711247

OPENEYE_Name methyl 1-[[4-[(5~{S})-5-(3-chloro-4-isopropoxy-phenyl)-4,5-dihydroisoxazol-3-yl]phenyl]methyl]azetidin-1-ium-3-carboxylate

SMILES c1cc(ccc1C2=NOC(C2)c3ccc(c(c3)Cl)OC(C)C)C[NH+]4CC(C4)C(=O)OC

Canonical_SMILES COC(=O)[C@@H]1C[N@@H+](C1)Cc1ccc(cc1)C1=NO[C@@H](C1)c1ccc(c(c1)Cl)OC(C)C

InChI 1/C24H27ClN2O4/c1-15(2)30-22-9-8-18(10-20(22)25)23-11-21(26-31-23)17-6-4-16(5-7-17)12-27-13-19(14-27)24(28)29-3/h4-10,15,19,23H,11-14H2,1-3H3/p+1/fC24H28ClN2O4/h27H/q+1

InChI_3D 1S/C24H27ClN2O4/c1-15(2)30-22-9-8-18(10-20(22)25)23-11-21(26-31-23)17-6-4-16(5-7-17)12-27-13-19(14-27)24(28)29-3/h4-10,15,19,23H,11-14H2,1-3H3/p+1/t23-/m0/s1

AuxInfo 1/1/N:20,21,22,4,5,1,2,3,6,7,15,23,16,17,24,10,8,9,19,12,13,11,18,14,31,25,26,27,30,29,28/E:(1,2)(4,5)(6,7)(13,14)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;;s13;;;s9s15;s14s16s17;;;;s10;s20s21;d13;s16s17s23;d14;s18s25;s11s24;s14s22;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;/rC:1.1778,-1.7216,0;2.5827,-.7035,0;-2.0298,1.1327,0;1.7677,-2.5356,0;3.1725,-1.5174,0;-2.9454,.7305,0;-1.3274,-.4539,0;1.5883,-.8097,0;-1.2203,.5456,0;2.768,-2.4376,0;-3.0525,-.269,0;-2.2441,-.8662,0;1.0015,0,0;.2979,-6.6976,0;;2.5246,-5.0839,0;1.1282,-4.861,0;-.3065,.9518,0;1.7149,-5.6707,0;-5.5802,.5125,0;-5.366,-.8854,0;-1.4249,-6.8765,0;3.3548,-3.2473,0;-4.7742,-.0793,0;1.3133,.9518,0;1.9378,-4.2742,0;.4012,-7.6922,0;.5008,1.5426,0;-3.9681,-.6711,0;-.6152,-6.2897,0;-2.3506,-1.8605,0;.6804,-1.7726,0;2.7859,-.2467,0;-1.9765,1.6299,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-3.3489,1.0258,0;-.9226,-.7474,0;.0518,-.4973,0;-.4893,-.1031,0;2.818,-5.4888,0;2.9294,-4.7905,0;.8348,-4.4561,0;.7233,-5.1544,0;-.5571,1.3845,0;2.0083,-6.0755,0;-5.2843,.9156,0;-5.8761,.1095,0;-5.9833,.8084,0;-5.769,-.5895,0;-4.963,-1.1813,0;-5.6619,-1.2884,0;-1.7183,-6.4717,0;-1.8297,-7.1699,0;-1.1315,-7.2814,0;3.6482,-3.6522,0;3.7597,-2.9539,0;-4.4783,.3237,0;1.6444,-3.8694,0;

Duplicates CHEMBL5197074_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197074_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197074_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197074_s0_p7.sdf

Formula	C₂₄H₂₈ClN₂O₄
MW	443.95
InChIKey	IJLPDJGFJVDYIC-ZSVUTHRWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.27
logP	4.1854
PSA	61.56
MR	128.553
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.42334
PM7_Total_Energy_ev	-5136.81589
PM7_Electronic_Energy_ev	-41500.88523
PM7_Dipole_Debye	27.04894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.82
PM7_LUMO_Energy_ev	-4.24
PM7_COSMO_Area_square_ang	470.63
PM7_COSMO_Volue_cubic_ang	529.88
PM7_Electron_Affinity_ev	4.24
PM7_Ionization_Energy_ev	10.82
PM7_Energy_Gap_ev	6.58
PM7_Global_Hardness_ev	3.29
PM7_Global_Softness_ev	0.303951367781155
PM7_Chemical_Potential_ev	-7.53
PM7_Electronigativity_ev	7.53
PM7_Back_Donation_Energy_ev	-0.8225
PM7_Electrophilicity_ev	8.617158054711247
OPENEYE_Name	methyl 1-[[4-[(5~{S})-5-(3-chloro-4-isopropoxy-phenyl)-4,5-dihydroisoxazol-3-yl]phenyl]methyl]azetidin-1-ium-3-carboxylate
SMILES	c1cc(ccc1C2=NOC(C2)c3ccc(c(c3)Cl)OC(C)C)C[NH+]4CC(C4)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H]1C[N@@H+](C1)Cc1ccc(cc1)C1=NO[C@@H](C1)c1ccc(c(c1)Cl)OC(C)C
InChI	1/C24H27ClN2O4/c1-15(2)30-22-9-8-18(10-20(22)25)23-11-21(26-31-23)17-6-4-16(5-7-17)12-27-13-19(14-27)24(28)29-3/h4-10,15,19,23H,11-14H2,1-3H3/p+1/fC24H28ClN2O4/h27H/q+1
InChI_3D	1S/C24H27ClN2O4/c1-15(2)30-22-9-8-18(10-20(22)25)23-11-21(26-31-23)17-6-4-16(5-7-17)12-27-13-19(14-27)24(28)29-3/h4-10,15,19,23H,11-14H2,1-3H3/p+1/t23-/m0/s1
AuxInfo	1/1/N:20,21,22,4,5,1,2,3,6,7,15,23,16,17,24,10,8,9,19,12,13,11,18,14,31,25,26,27,30,29,28/E:(1,2)(4,5)(6,7)(13,14)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;;s13;;;s9s15;s14s16s17;;;;s10;s20s21;d13;s16s17s23;d14;s18s25;s11s24;s14s22;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;/rC:1.1778,-1.7216,0;2.5827,-.7035,0;-2.0298,1.1327,0;1.7677,-2.5356,0;3.1725,-1.5174,0;-2.9454,.7305,0;-1.3274,-.4539,0;1.5883,-.8097,0;-1.2203,.5456,0;2.768,-2.4376,0;-3.0525,-.269,0;-2.2441,-.8662,0;1.0015,0,0;.2979,-6.6976,0;;2.5246,-5.0839,0;1.1282,-4.861,0;-.3065,.9518,0;1.7149,-5.6707,0;-5.5802,.5125,0;-5.366,-.8854,0;-1.4249,-6.8765,0;3.3548,-3.2473,0;-4.7742,-.0793,0;1.3133,.9518,0;1.9378,-4.2742,0;.4012,-7.6922,0;.5008,1.5426,0;-3.9681,-.6711,0;-.6152,-6.2897,0;-2.3506,-1.8605,0;.6804,-1.7726,0;2.7859,-.2467,0;-1.9765,1.6299,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-3.3489,1.0258,0;-.9226,-.7474,0;.0518,-.4973,0;-.4893,-.1031,0;2.818,-5.4888,0;2.9294,-4.7905,0;.8348,-4.4561,0;.7233,-5.1544,0;-.5571,1.3845,0;2.0083,-6.0755,0;-5.2843,.9156,0;-5.8761,.1095,0;-5.9833,.8084,0;-5.769,-.5895,0;-4.963,-1.1813,0;-5.6619,-1.2884,0;-1.7183,-6.4717,0;-1.8297,-7.1699,0;-1.1315,-7.2814,0;3.6482,-3.6522,0;3.7597,-2.9539,0;-4.4783,.3237,0;1.6444,-3.8694,0;
Duplicates	CHEMBL5197074_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197074_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197074_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197074_s0_p7.sdf