CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192270 (2534639)

Formula C₂₅H₃₅NO₄S

MW 445.62

InChIKey LQCQTAXSGYQIBT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 5.514

PSA 84.87

MR 123.089

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.79644

PM7_Total_Energy_ev -5087.93071

PM7_Electronic_Energy_ev -49480.97529

PM7_Dipole_Debye 5.45345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev -0.448

PM7_COSMO_Area_square_ang 426.81

PM7_COSMO_Volue_cubic_ang 541.9

PM7_Electron_Affinity_ev 0.448

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 8.822

PM7_Global_Hardness_ev 4.411

PM7_Global_Softness_ev 0.22670596236681026

PM7_Chemical_Potential_ev -4.859

PM7_Electronigativity_ev 4.859

PM7_Back_Donation_Energy_ev -1.10275

PM7_Electrophilicity_ev 2.6762503967354343

OPENEYE_Name [(3~{S},5~{S},6~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-3-hydroxy-10,13-dimethyl-17-(3-pyridyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1~{H}-cyclopenta[a]phenanthren-6-yl] methanesulfonate

SMILES c1cc(cnc1)C2=CCC3C2(CCC4C3CC(C5C4(CCC(C5)O)C)OS(=O)(=O)C)C

Canonical_SMILES O[C@H]1CC[C@]2([C@H](C1)[C@H](C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2c1cccnc1)C)OS(=O)(=O)C)C

InChI 1/C25H35NO4S/c1-24-11-9-21-18(20(24)7-6-19(24)16-5-4-12-26-15-16)14-23(30-31(3,28)29)22-13-17(27)8-10-25(21,22)2/h4-6,12,15,17-18,20-23,27H,7-11,13-14H2,1-3H3

InChI_3D 1S/C25H35NO4S/c1-24-11-9-21-18(20(24)7-6-19(24)16-5-4-12-26-15-16)14-23(30-31(3,28)29)22-13-17(27)8-10-25(21,22)2/h4-6,12,15,17-18,20-23,27H,7-11,13-14H2,1-3H3/t17-,18-,20-,21-,22+,23-,24+,25+/m0/s1

AuxInfo 1/0/N:23,24,25,1,2,6,8,10,9,12,11,3,14,13,4,5,19,17,7,15,16,18,20,21,22,26,29,27,28,30,31/E:(28,29)/CRV:31.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s5d6;s6;;;s9;s10;;;s8;s9;s13s15s16;s14;s10s14;s13s18;s7s11s15;s12s16s18;s21;s22;;d3s4;;;s19;s20;s25d27d28s30;s1;s2;s3;s4;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s29;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.3866,-1.3925,0;2.3818,-.3797,0;3.2613,-1.8976,0;4.1356,1.6346,0;6.747,3.1231,0;3.2596,1.1278,0;5.8726,2.6265,0;5.874,-.3867,0;7.613,1.6187,0;4.1332,-.3874,0;5.005,1.1259,0;5.0039,.1158,0;6.7467,1.1159,0;7.6172,2.6191,0;6.7442,.1159,0;3.2585,.1176,0;5.8772,1.6209,0;3.2547,-.8824,0;6.7427,2.1218,0;8.0243,-3.4088,0;0,2.0104,0;8.6229,-2.1275,0;6.743,-2.8102,0;9.3397,2.3097,0;7.3416,-1.529,0;7.6829,-2.4689,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9541,-1.6436,0;3.0113,-2.3306,0;3.6944,-2.1476,0;4.4583,2.0165,0;3.8147,2.0181,0;7.0696,3.505,0;6.4276,3.5077,0;3.0884,1.5976,0;2.7671,1.0411,0;5.7031,3.0969,0;5.3802,2.5394,0;5.5525,-.7697,0;6.1954,-.7697,0;7.7841,1.1488,0;8.1056,1.7045,0;4.4868,-.7409,0;5.437,.8741,0;4.5709,.366,0;6.3131,.867,0;7.7893,3.0886,0;7.2368,.202,0;2.7547,-.8805,0;3.7547,-.8843,0;3.2528,-1.3824,0;6.9931,1.689,0;6.4923,2.5546,0;7.1755,2.3722,0;7.5543,-3.5795,0;8.4943,-3.2381,0;8.195,-3.8788,0;9.6623,2.6916,0;

Duplicates CHEMBL5192270

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192270.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192270.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192270.sdf

Formula	C₂₅H₃₅NO₄S
MW	445.62
InChIKey	LQCQTAXSGYQIBT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	5.514
PSA	84.87
MR	123.089
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.79644
PM7_Total_Energy_ev	-5087.93071
PM7_Electronic_Energy_ev	-49480.97529
PM7_Dipole_Debye	5.45345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	-0.448
PM7_COSMO_Area_square_ang	426.81
PM7_COSMO_Volue_cubic_ang	541.9
PM7_Electron_Affinity_ev	0.448
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	8.822
PM7_Global_Hardness_ev	4.411
PM7_Global_Softness_ev	0.22670596236681026
PM7_Chemical_Potential_ev	-4.859
PM7_Electronigativity_ev	4.859
PM7_Back_Donation_Energy_ev	-1.10275
PM7_Electrophilicity_ev	2.6762503967354343
OPENEYE_Name	[(3~{S},5~{S},6~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-3-hydroxy-10,13-dimethyl-17-(3-pyridyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1~{H}-cyclopenta[a]phenanthren-6-yl] methanesulfonate
SMILES	c1cc(cnc1)C2=CCC3C2(CCC4C3CC(C5C4(CCC(C5)O)C)OS(=O)(=O)C)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@H](C1)[C@H](C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2c1cccnc1)C)OS(=O)(=O)C)C
InChI	1/C25H35NO4S/c1-24-11-9-21-18(20(24)7-6-19(24)16-5-4-12-26-15-16)14-23(30-31(3,28)29)22-13-17(27)8-10-25(21,22)2/h4-6,12,15,17-18,20-23,27H,7-11,13-14H2,1-3H3
InChI_3D	1S/C25H35NO4S/c1-24-11-9-21-18(20(24)7-6-19(24)16-5-4-12-26-15-16)14-23(30-31(3,28)29)22-13-17(27)8-10-25(21,22)2/h4-6,12,15,17-18,20-23,27H,7-11,13-14H2,1-3H3/t17-,18-,20-,21-,22+,23-,24+,25+/m0/s1
AuxInfo	1/0/N:23,24,25,1,2,6,8,10,9,12,11,3,14,13,4,5,19,17,7,15,16,18,20,21,22,26,29,27,28,30,31/E:(28,29)/CRV:31.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s5d6;s6;;;s9;s10;;;s8;s9;s13s15s16;s14;s10s14;s13s18;s7s11s15;s12s16s18;s21;s22;;d3s4;;;s19;s20;s25d27d28s30;s1;s2;s3;s4;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s29;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.3866,-1.3925,0;2.3818,-.3797,0;3.2613,-1.8976,0;4.1356,1.6346,0;6.747,3.1231,0;3.2596,1.1278,0;5.8726,2.6265,0;5.874,-.3867,0;7.613,1.6187,0;4.1332,-.3874,0;5.005,1.1259,0;5.0039,.1158,0;6.7467,1.1159,0;7.6172,2.6191,0;6.7442,.1159,0;3.2585,.1176,0;5.8772,1.6209,0;3.2547,-.8824,0;6.7427,2.1218,0;8.0243,-3.4088,0;0,2.0104,0;8.6229,-2.1275,0;6.743,-2.8102,0;9.3397,2.3097,0;7.3416,-1.529,0;7.6829,-2.4689,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9541,-1.6436,0;3.0113,-2.3306,0;3.6944,-2.1476,0;4.4583,2.0165,0;3.8147,2.0181,0;7.0696,3.505,0;6.4276,3.5077,0;3.0884,1.5976,0;2.7671,1.0411,0;5.7031,3.0969,0;5.3802,2.5394,0;5.5525,-.7697,0;6.1954,-.7697,0;7.7841,1.1488,0;8.1056,1.7045,0;4.4868,-.7409,0;5.437,.8741,0;4.5709,.366,0;6.3131,.867,0;7.7893,3.0886,0;7.2368,.202,0;2.7547,-.8805,0;3.7547,-.8843,0;3.2528,-1.3824,0;6.9931,1.689,0;6.4923,2.5546,0;7.1755,2.3722,0;7.5543,-3.5795,0;8.4943,-3.2381,0;8.195,-3.8788,0;9.6623,2.6916,0;
Duplicates	CHEMBL5192270
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192270.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192270.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192270.sdf