CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188574 (2530558)

Formula C₂₈H₃₃ClN₂O

MW 449.03

InChIKey WOKZBNRBGLSUQX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.37

logP 6.8427

PSA 38.05

MR 132.096

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.87743

PM7_Total_Energy_ev -4818.25238

PM7_Electronic_Energy_ev -46387.65031

PM7_Dipole_Debye 3.2636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -0.927

PM7_COSMO_Area_square_ang 445.56

PM7_COSMO_Volue_cubic_ang 555.25

PM7_Electron_Affinity_ev 0.927

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 7.864

PM7_Global_Hardness_ev 3.932

PM7_Global_Softness_ev 0.254323499491353

PM7_Chemical_Potential_ev -4.859

PM7_Electronigativity_ev 4.859

PM7_Back_Donation_Energy_ev -0.983

PM7_Electrophilicity_ev 3.0022737792472025

OPENEYE_Name (3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-17-[1-(4-chlorophenyl)pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

SMILES c1cc(ccc1n2ccc(n2)C3=CCC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)Cl

Canonical_SMILES O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2c2ccn(n2)c2ccc(cc2)Cl)C)C1)C

InChI 1/C28H33ClN2O/c1-27-14-11-21(32)17-18(27)3-8-22-23-9-10-25(28(23,2)15-12-24(22)27)26-13-16-31(30-26)20-6-4-19(29)5-7-20/h3-7,10,13,16,21-24,32H,8-9,11-12,14-15,17H2,1-2H3

InChI_3D 1S/C28H33ClN2O/c1-27-14-11-21(32)17-18(27)3-8-22-23-9-10-25(28(23,2)15-12-24(22)27)26-13-16-31(30-26)20-6-4-19(29)5-7-20/h3-7,10,13,16,21-24,32H,8-9,11-12,14-15,17H2,1-2H3/t21-,22-,23-,24-,27-,28-/m0/s1

AuxInfo 1/0/N:28,27,11,3,4,1,2,15,14,10,18,17,5,20,19,6,16,13,8,7,24,22,21,23,12,9,26,25,32,29,30,31/E:(4,5)(6,7)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;;;s9d10;d11;s10;s11;s13;;;s17;s18;s14;s15s21;s17s22;s16s18;s12s19s21;s13s20s23;s25;s26;d9;s6s7s29;s24;s8;s1;s2;s3;s4;s5;s6;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s31;/rC:2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;;1.0015,0,0;2.2648,1.2595,0;4.1777,1.8781,0;-.3065,.9518,0;-1.4748,2.2497,0;-5.4191,-.1391,0;-1.2577,1.2604,0;-5.2119,-1.1174,0;-2.436,2.5601,0;-4.6737,.5349,0;-5.9535,-1.7907,0;-2.55,-1.0769,0;-4.7912,-3.08,0;-1.7998,-.3976,0;-4.0403,-2.4111,0;-2.9718,.9006,0;-3.7175,.226,0;-3.5068,-.7619,0;-5.7477,-2.7698,0;-2.0106,.5903,0;-4.2557,-1.4288,0;-2.2166,1.5689,0;-4.997,-2.1001,0;.5008,1.5426,0;1.3133,.9518,0;-7.4968,-2.8284,0;5.1291,2.1857,0;2.0996,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.1046,2.5859,0;-5.8948,.015,0;-2.2824,3.0359,0;-2.9119,2.7137,0;-4.4397,.9768,0;-5.0683,.842,0;-6.2193,-1.3672,0;-6.4171,-1.9779,0;-2.7855,-1.518,0;-2.1558,-1.3845,0;-5.0265,-3.5211,0;-4.3982,-3.3891,0;-1.5339,-.8211,0;-1.3365,-.2096,0;-3.776,-2.8354,0;-3.5772,-2.2226,0;-3.3917,1.1721,0;-3.2418,.0722,0;-3.982,-.6063,0;-5.8175,-3.2649,0;-1.7273,1.6719,0;-2.7059,1.4659,0;-2.3196,2.0581,0;-5.3326,-1.7294,0;-5.3676,-2.4357,0;-4.6613,-2.4707,0;-7.7321,-3.2696,0;

Duplicates CHEMBL5188574

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188574.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188574.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188574.sdf

Formula	C₂₈H₃₃ClN₂O
MW	449.03
InChIKey	WOKZBNRBGLSUQX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.37
logP	6.8427
PSA	38.05
MR	132.096
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.87743
PM7_Total_Energy_ev	-4818.25238
PM7_Electronic_Energy_ev	-46387.65031
PM7_Dipole_Debye	3.2636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-0.927
PM7_COSMO_Area_square_ang	445.56
PM7_COSMO_Volue_cubic_ang	555.25
PM7_Electron_Affinity_ev	0.927
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	7.864
PM7_Global_Hardness_ev	3.932
PM7_Global_Softness_ev	0.254323499491353
PM7_Chemical_Potential_ev	-4.859
PM7_Electronigativity_ev	4.859
PM7_Back_Donation_Energy_ev	-0.983
PM7_Electrophilicity_ev	3.0022737792472025
OPENEYE_Name	(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-17-[1-(4-chlorophenyl)pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	c1cc(ccc1n2ccc(n2)C3=CCC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)Cl
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2c2ccn(n2)c2ccc(cc2)Cl)C)C1)C
InChI	1/C28H33ClN2O/c1-27-14-11-21(32)17-18(27)3-8-22-23-9-10-25(28(23,2)15-12-24(22)27)26-13-16-31(30-26)20-6-4-19(29)5-7-20/h3-7,10,13,16,21-24,32H,8-9,11-12,14-15,17H2,1-2H3
InChI_3D	1S/C28H33ClN2O/c1-27-14-11-21(32)17-18(27)3-8-22-23-9-10-25(28(23,2)15-12-24(22)27)26-13-16-31(30-26)20-6-4-19(29)5-7-20/h3-7,10,13,16,21-24,32H,8-9,11-12,14-15,17H2,1-2H3/t21-,22-,23-,24-,27-,28-/m0/s1
AuxInfo	1/0/N:28,27,11,3,4,1,2,15,14,10,18,17,5,20,19,6,16,13,8,7,24,22,21,23,12,9,26,25,32,29,30,31/E:(4,5)(6,7)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;;;s9d10;d11;s10;s11;s13;;;s17;s18;s14;s15s21;s17s22;s16s18;s12s19s21;s13s20s23;s25;s26;d9;s6s7s29;s24;s8;s1;s2;s3;s4;s5;s6;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s31;/rC:2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;;1.0015,0,0;2.2648,1.2595,0;4.1777,1.8781,0;-.3065,.9518,0;-1.4748,2.2497,0;-5.4191,-.1391,0;-1.2577,1.2604,0;-5.2119,-1.1174,0;-2.436,2.5601,0;-4.6737,.5349,0;-5.9535,-1.7907,0;-2.55,-1.0769,0;-4.7912,-3.08,0;-1.7998,-.3976,0;-4.0403,-2.4111,0;-2.9718,.9006,0;-3.7175,.226,0;-3.5068,-.7619,0;-5.7477,-2.7698,0;-2.0106,.5903,0;-4.2557,-1.4288,0;-2.2166,1.5689,0;-4.997,-2.1001,0;.5008,1.5426,0;1.3133,.9518,0;-7.4968,-2.8284,0;5.1291,2.1857,0;2.0996,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.1046,2.5859,0;-5.8948,.015,0;-2.2824,3.0359,0;-2.9119,2.7137,0;-4.4397,.9768,0;-5.0683,.842,0;-6.2193,-1.3672,0;-6.4171,-1.9779,0;-2.7855,-1.518,0;-2.1558,-1.3845,0;-5.0265,-3.5211,0;-4.3982,-3.3891,0;-1.5339,-.8211,0;-1.3365,-.2096,0;-3.776,-2.8354,0;-3.5772,-2.2226,0;-3.3917,1.1721,0;-3.2418,.0722,0;-3.982,-.6063,0;-5.8175,-3.2649,0;-1.7273,1.6719,0;-2.7059,1.4659,0;-2.3196,2.0581,0;-5.3326,-1.7294,0;-5.3676,-2.4357,0;-4.6613,-2.4707,0;-7.7321,-3.2696,0;
Duplicates	CHEMBL5188574
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188574.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188574.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188574.sdf