CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111918 (13018)

Formula C₂₄H₂₄ClN₃O₇

MW 501.92

InChIKey WBXZCUHXTQVAEZ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.17

logP 2.8716

PSA 108.85

MR 135.485

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.23767

PM7_Total_Energy_ev -6163.55827

PM7_Electronic_Energy_ev -55458.17716

PM7_Dipole_Debye 3.11306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.323

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 446.68

PM7_COSMO_Volue_cubic_ang 554.1

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 8.323

PM7_Energy_Gap_ev 7.709

PM7_Global_Hardness_ev 3.8545

PM7_Global_Softness_ev 0.2594370216629913

PM7_Chemical_Potential_ev -4.4685

PM7_Electronigativity_ev 4.4685

PM7_Back_Donation_Energy_ev -0.963625

PM7_Electrophilicity_ev 2.5901533597094306

OPENEYE_Name 2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methoxycarbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid

SMILES c1ccc(cc1)N2CN(C(=O)C23CCN(CC3)C(=O)OCc4cc5c(cc4Cl)OCO5)CC(=O)O

Canonical_SMILES OC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)OCc1cc2OCOc2cc1Cl)c1ccccc1

InChI 1/C24H24ClN3O7/c25-18-11-20-19(34-15-35-20)10-16(18)13-33-23(32)26-8-6-24(7-9-26)22(31)27(12-21(29)30)14-28(24)17-4-2-1-3-5-17/h1-5,10-11H,6-9,12-15H2,(H,29,30)/f/h29H

InChI_3D 1S/C24H24ClN3O7/c25-18-11-20-19(34-15-35-20)10-16(18)13-33-23(32)26-8-6-24(7-9-26)22(31)27(12-21(29)30)14-28(24)17-4-2-1-3-5-17/h1-5,10-11H,6-9,12-15H2,(H,29,30)

AuxInfo 1/1/N:1,2,3,4,5,16,17,18,19,6,7,24,23,20,21,8,9,12,10,11,14,13,15,22,35,27,26,25,29,33,28,30,34,31,32/E:(2,3)(4,5)(6,7)(8,9)(29,30)/F:1,2,3,4,5,16,17,18,19,6,7,24,23,20,21,8,9,12,10,11,14,13,15,22,35,27,26,25,33,29,28,30,34,31,32/E:(2,3)(4,5)(6,7)(8,9)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;s7d10;d7s8;;;;;;s16;s17;;;s13s16s17;s8;s14;s9s20s22;s13s20s24;s15s18s19;d13;d14;d15;s10s21;s11s21;s14;s15s23;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s24;s24;s33;/rC:1.429,4.3849,0;2.4088,4.1847,0;.7614,3.6404,0;2.7242,3.2303,0;1.0768,2.6859,0;-3.9979,-1.744,0;-5.001,-.0004,0;-3.4988,-.8709,0;2.0598,2.476,0;-5.0035,-1.7366,0;-5.5057,-.8637,0;-4.0004,.0009,0;2.617,-.8182,0;5.1989,-1.6691,0;-1,-.0014,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;-6.598,-2.073,0;2.0197,-.0049,0;-2.4988,-.8695,0;4.3869,-1.0853,0;2.6088,.8144,0;3.575,-.5016,0;;2.3128,-1.7708,0;5.0993,-2.6641,0;-1.5012,.8639,0;-5.6786,-2.4838,0;-6.4912,-1.0715,0;6.1104,-1.2578,0;-1.4988,-.8681,0;-3.5003,.8669,0;1.2721,4.8597,0;2.741,4.5584,0;.272,3.7426,0;3.214,3.1302,0;.743,2.3137,0;-3.7485,-2.1774,0;-5.2501,.4331,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;-6.7532,-2.5483,0;-7.0869,-1.9683,0;-2.4995,-.3695,0;-2.4981,-1.3695,0;4.0951,-1.4913,0;4.6788,-.6794,0;6.5164,-1.5497,0;

Duplicates CHEMBL111918

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111918.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111918.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111918.sdf

Formula	C₂₄H₂₄ClN₃O₇
MW	501.92
InChIKey	WBXZCUHXTQVAEZ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.17
logP	2.8716
PSA	108.85
MR	135.485
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.23767
PM7_Total_Energy_ev	-6163.55827
PM7_Electronic_Energy_ev	-55458.17716
PM7_Dipole_Debye	3.11306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.323
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	446.68
PM7_COSMO_Volue_cubic_ang	554.1
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	8.323
PM7_Energy_Gap_ev	7.709
PM7_Global_Hardness_ev	3.8545
PM7_Global_Softness_ev	0.2594370216629913
PM7_Chemical_Potential_ev	-4.4685
PM7_Electronigativity_ev	4.4685
PM7_Back_Donation_Energy_ev	-0.963625
PM7_Electrophilicity_ev	2.5901533597094306
OPENEYE_Name	2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methoxycarbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
SMILES	c1ccc(cc1)N2CN(C(=O)C23CCN(CC3)C(=O)OCc4cc5c(cc4Cl)OCO5)CC(=O)O
Canonical_SMILES	OC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)OCc1cc2OCOc2cc1Cl)c1ccccc1
InChI	1/C24H24ClN3O7/c25-18-11-20-19(34-15-35-20)10-16(18)13-33-23(32)26-8-6-24(7-9-26)22(31)27(12-21(29)30)14-28(24)17-4-2-1-3-5-17/h1-5,10-11H,6-9,12-15H2,(H,29,30)/f/h29H
InChI_3D	1S/C24H24ClN3O7/c25-18-11-20-19(34-15-35-20)10-16(18)13-33-23(32)26-8-6-24(7-9-26)22(31)27(12-21(29)30)14-28(24)17-4-2-1-3-5-17/h1-5,10-11H,6-9,12-15H2,(H,29,30)
AuxInfo	1/1/N:1,2,3,4,5,16,17,18,19,6,7,24,23,20,21,8,9,12,10,11,14,13,15,22,35,27,26,25,29,33,28,30,34,31,32/E:(2,3)(4,5)(6,7)(8,9)(29,30)/F:1,2,3,4,5,16,17,18,19,6,7,24,23,20,21,8,9,12,10,11,14,13,15,22,35,27,26,25,33,29,28,30,34,31,32/E:(2,3)(4,5)(6,7)(8,9)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;s7d10;d7s8;;;;;;s16;s17;;;s13s16s17;s8;s14;s9s20s22;s13s20s24;s15s18s19;d13;d14;d15;s10s21;s11s21;s14;s15s23;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s24;s24;s33;/rC:1.429,4.3849,0;2.4088,4.1847,0;.7614,3.6404,0;2.7242,3.2303,0;1.0768,2.6859,0;-3.9979,-1.744,0;-5.001,-.0004,0;-3.4988,-.8709,0;2.0598,2.476,0;-5.0035,-1.7366,0;-5.5057,-.8637,0;-4.0004,.0009,0;2.617,-.8182,0;5.1989,-1.6691,0;-1,-.0014,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;-6.598,-2.073,0;2.0197,-.0049,0;-2.4988,-.8695,0;4.3869,-1.0853,0;2.6088,.8144,0;3.575,-.5016,0;;2.3128,-1.7708,0;5.0993,-2.6641,0;-1.5012,.8639,0;-5.6786,-2.4838,0;-6.4912,-1.0715,0;6.1104,-1.2578,0;-1.4988,-.8681,0;-3.5003,.8669,0;1.2721,4.8597,0;2.741,4.5584,0;.272,3.7426,0;3.214,3.1302,0;.743,2.3137,0;-3.7485,-2.1774,0;-5.2501,.4331,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;-6.7532,-2.5483,0;-7.0869,-1.9683,0;-2.4995,-.3695,0;-2.4981,-1.3695,0;4.0951,-1.4913,0;4.6788,-.6794,0;6.5164,-1.5497,0;
Duplicates	CHEMBL111918
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111918.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111918.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111918.sdf