CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197695 (2540596)

Formula C₂₄H₂₇ClN₂O₄S

MW 475

InChIKey MXBQNUZERUFITR-CKFYMFOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 6.6566

PSA 99.89

MR 125.3

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.38783

PM7_Total_Energy_ev -5308.6616

PM7_Electronic_Energy_ev -47580.67926

PM7_Dipole_Debye 1.56493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 441.31

PM7_COSMO_Volue_cubic_ang 536.34

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 8.148

PM7_Global_Hardness_ev 4.074

PM7_Global_Softness_ev 0.24545900834560627

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -1.0185

PM7_Electrophilicity_ev 2.9383221649484534

OPENEYE_Name [(8~{S},9~{S},13~{S},14~{S})-17-(5-chloro-3-pyridyl)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] sulfamate

SMILES c1c(cncc1Cl)C2=CCC3C2(CCC4C3CCc5c4cc(c(c5)OS(=O)(=O)N)OC)C

Canonical_SMILES COc1cc2c(cc1OS(=O)(=O)N)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2c1cncc(c1)Cl)C

InChI 1/C24H27ClN2O4S/c1-24-8-7-17-18(21(24)6-5-20(24)15-9-16(25)13-27-12-15)4-3-14-10-23(31-32(26,28)29)22(30-2)11-19(14)17/h5,9-13,17-18,21H,3-4,6-8H2,1-2H3,(H2,26,28,29)/f/h26H2

InChI_3D 1S/C24H27ClN2O4S/c1-24-8-7-17-18(21(24)6-5-20(24)15-9-16(25)13-27-12-15)4-3-14-10-23(31-32(26,28)29)22(30-2)11-19(14)17/h5,9-13,17-18,21H,3-4,6-8H2,1-2H3,(H2,26,28,29)/t17-,18+,21-,24+/m0/s1

AuxInfo 1/1/N:23,24,14,16,12,15,17,18,1,2,3,4,5,7,6,11,19,21,8,13,20,9,10,22,32,26,25,27,28,29,30,31/E:(28,29)/F:m/E:m/CRV:32.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s4;d2;d3s7;s3;s2d9;s1d5;;s6d12;s7;s12;s14;;s17;s8s17;s15;s16s19s20;s13s18s20;s22;;d4s5;;;;s9s24;s10;s26d27d28s30;s11;s1;s2;s3;s4;s5;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s26;s26;/rC:;-6.964,1.9946,0;-5.2236,3.0024,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;-6.0978,1.4918,0;-5.2282,1.9969,0;-6.098,3.499,0;-6.9683,2.9951,0;.8675,.4975,0;-1.7376,-1.0166,0;-1.7328,-.0038,0;-6.0952,.4919,0;-2.6124,-1.5217,0;-5.225,-.0108,0;-3.4866,2.0105,0;-2.6106,1.5037,0;-4.356,1.5019,0;-3.4842,-.0115,0;-4.3549,.4918,0;-2.6095,.4935,0;-2.6057,-.5064,0;-6.9704,4.9953,0;0,2.0104,0;-10.2155,2.8611,0;-9.8532,4.2282,0;-8.8485,2.4989,0;-6.1023,4.499,0;-8.4862,3.8659,0;-9.3509,3.3635,0;1.7328,-.0038,0;0,-.5,0;-7.3968,1.7442,0;-4.7909,3.253,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3052,-1.2676,0;-6.2659,.0219,0;-6.5878,.5779,0;-2.3624,-1.9547,0;-3.0454,-1.7717,0;-4.9036,-.3938,0;-5.5464,-.3938,0;-3.8093,2.3924,0;-3.1657,2.394,0;-2.4394,1.9735,0;-2.1181,1.4171,0;-4.788,1.25,0;-3.8379,-.3649,0;-3.922,.7419,0;-2.1057,-.5045,0;-3.1057,-.5084,0;-2.6038,-1.0064,0;-6.7222,5.4294,0;-7.2186,4.5613,0;-7.4045,5.2435,0;-10.2141,2.3611,0;-10.6492,3.1099,0;

Duplicates CHEMBL5197695

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197695.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197695.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197695.sdf

Formula	C₂₄H₂₇ClN₂O₄S
MW	475
InChIKey	MXBQNUZERUFITR-CKFYMFOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	6.6566
PSA	99.89
MR	125.3
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.38783
PM7_Total_Energy_ev	-5308.6616
PM7_Electronic_Energy_ev	-47580.67926
PM7_Dipole_Debye	1.56493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	441.31
PM7_COSMO_Volue_cubic_ang	536.34
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	8.148
PM7_Global_Hardness_ev	4.074
PM7_Global_Softness_ev	0.24545900834560627
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-1.0185
PM7_Electrophilicity_ev	2.9383221649484534
OPENEYE_Name	[(8~{S},9~{S},13~{S},14~{S})-17-(5-chloro-3-pyridyl)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] sulfamate
SMILES	c1c(cncc1Cl)C2=CCC3C2(CCC4C3CCc5c4cc(c(c5)OS(=O)(=O)N)OC)C
Canonical_SMILES	COc1cc2c(cc1OS(=O)(=O)N)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2c1cncc(c1)Cl)C
InChI	1/C24H27ClN2O4S/c1-24-8-7-17-18(21(24)6-5-20(24)15-9-16(25)13-27-12-15)4-3-14-10-23(31-32(26,28)29)22(30-2)11-19(14)17/h5,9-13,17-18,21H,3-4,6-8H2,1-2H3,(H2,26,28,29)/f/h26H2
InChI_3D	1S/C24H27ClN2O4S/c1-24-8-7-17-18(21(24)6-5-20(24)15-9-16(25)13-27-12-15)4-3-14-10-23(31-32(26,28)29)22(30-2)11-19(14)17/h5,9-13,17-18,21H,3-4,6-8H2,1-2H3,(H2,26,28,29)/t17-,18+,21-,24+/m0/s1
AuxInfo	1/1/N:23,24,14,16,12,15,17,18,1,2,3,4,5,7,6,11,19,21,8,13,20,9,10,22,32,26,25,27,28,29,30,31/E:(28,29)/F:m/E:m/CRV:32.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s4;d2;d3s7;s3;s2d9;s1d5;;s6d12;s7;s12;s14;;s17;s8s17;s15;s16s19s20;s13s18s20;s22;;d4s5;;;;s9s24;s10;s26d27d28s30;s11;s1;s2;s3;s4;s5;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s26;s26;/rC:;-6.964,1.9946,0;-5.2236,3.0024,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;-6.0978,1.4918,0;-5.2282,1.9969,0;-6.098,3.499,0;-6.9683,2.9951,0;.8675,.4975,0;-1.7376,-1.0166,0;-1.7328,-.0038,0;-6.0952,.4919,0;-2.6124,-1.5217,0;-5.225,-.0108,0;-3.4866,2.0105,0;-2.6106,1.5037,0;-4.356,1.5019,0;-3.4842,-.0115,0;-4.3549,.4918,0;-2.6095,.4935,0;-2.6057,-.5064,0;-6.9704,4.9953,0;0,2.0104,0;-10.2155,2.8611,0;-9.8532,4.2282,0;-8.8485,2.4989,0;-6.1023,4.499,0;-8.4862,3.8659,0;-9.3509,3.3635,0;1.7328,-.0038,0;0,-.5,0;-7.3968,1.7442,0;-4.7909,3.253,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3052,-1.2676,0;-6.2659,.0219,0;-6.5878,.5779,0;-2.3624,-1.9547,0;-3.0454,-1.7717,0;-4.9036,-.3938,0;-5.5464,-.3938,0;-3.8093,2.3924,0;-3.1657,2.394,0;-2.4394,1.9735,0;-2.1181,1.4171,0;-4.788,1.25,0;-3.8379,-.3649,0;-3.922,.7419,0;-2.1057,-.5045,0;-3.1057,-.5084,0;-2.6038,-1.0064,0;-6.7222,5.4294,0;-7.2186,4.5613,0;-7.4045,5.2435,0;-10.2141,2.3611,0;-10.6492,3.1099,0;
Duplicates	CHEMBL5197695
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197695.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197695.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197695.sdf