CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187246_s0 (2529142)

Formula C₂₈H₂₉NO₃

MW 427.54

InChIKey IHWNQJURMBECGK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.4

logP 6.3717

PSA 59.42

MR 127.543

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.0554

PM7_Total_Energy_ev -4903.21691

PM7_Electronic_Energy_ev -46551.48986

PM7_Dipole_Debye 4.71324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -0.402

PM7_COSMO_Area_square_ang 432.48

PM7_COSMO_Volue_cubic_ang 535.21

PM7_Electron_Affinity_ev 0.402

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -4.542

PM7_Electronigativity_ev 4.542

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 2.491517391304348

OPENEYE_Name [(9~{R})-8-cyclohexyl-5-hydroxy-1-(2-pyridyl)-9,10-dihydrophenanthren-9-yl]methyl acetate

SMILES c1ccnc(c1)c2cccc-3c2CC(c4c3c(ccc4C5CCCCC5)O)COC(=O)C

Canonical_SMILES CC(=O)OC[C@@H]1Cc2c(c3c1c(ccc3O)C1CCCCC1)cccc2c1ccccn1

InChI 1/C28H29NO3/c1-18(30)32-17-20-16-24-22(25-12-5-6-15-29-25)10-7-11-23(24)28-26(31)14-13-21(27(20)28)19-8-3-2-4-9-19/h5-7,10-15,19-20,31H,2-4,8-9,16-17H2,1H3

InChI_3D 1S/C28H29NO3/c1-18(30)32-17-20-16-24-22(25-12-5-6-15-29-25)10-7-11-23(24)28-26(31)14-13-21(27(20)28)19-8-3-2-4-9-19/h5-7,10-15,19-20,31H,2-4,8-9,16-17H2,1H3/t20-/m0/s1

AuxInfo 1/0/N:27,20,21,22,1,3,2,23,24,5,4,8,6,7,9,19,28,18,25,26,13,11,10,14,17,16,15,12,29,30,31,32/E:(3,4)(8,9)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;;d6;s1;s3;s4;d5;s10;s6;d10s11;s12d13;s7d12;d8s11;;s14;;s20;s20;s21;s22;s13s23s24;s15s19;s18;s26;d9s17;d18;s16;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s31;/rC:;3.4747,1.9955,0;-.8675,.4975,0;3.4784,3.0032,0;2.603,1.4938,0;2.6102,6.5353,0;3.4877,6.0302,0;.8675,.4975,0;-.8675,1.5027,0;2.6083,3.5017,0;1.735,2.0001,0;2.6149,4.5141,0;1.7314,6.0287,0;1.7365,3.0002,0;1.7375,5.0192,0;3.4862,5.0186,0;.8675,1.5027,0;-2.493,4.8011,0;.8614,3.5071,0;-.4756,8.7882,0;.5099,8.6181,0;-1.12,8.0235,0;.8544,7.6738,0;-.7755,7.0792,0;.2134,6.8995,0;.8583,4.5156,0;-3.4777,4.6265,0;-.8649,4.2102,0;0,2.0104,0;-2.1519,5.7411,0;4.3521,4.5185,0;-1.8495,4.0356,0;0,-.5,0;3.9071,1.7444,0;-1.3001,.2469,0;3.9114,3.2531,0;2.6016,.9938,0;2.6101,7.0353,0;3.9207,6.2802,0;1.3001,.2469,0;-1.3012,1.7514,0;.6904,3.0373,0;.3689,3.5932,0;-.9085,9.0383,0;-.3054,9.2583,0;.5085,9.1181,0;1.0021,8.7058,0;-1.5531,7.7736,0;-1.441,8.4069,0;1.2867,7.925,0;1.1776,7.2923,0;-.7771,6.5792,0;-1.268,6.9929,0;.0419,6.4299,0;.6879,4.9857,0;-3.5649,5.1188,0;-3.3904,4.1342,0;-3.97,4.5392,0;-.9522,4.7025,0;-.7776,3.7178,0;4.7852,4.7685,0;

Duplicates CHEMBL5187246_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187246_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187246_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187246_s0.sdf

Formula	C₂₈H₂₉NO₃
MW	427.54
InChIKey	IHWNQJURMBECGK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.4
logP	6.3717
PSA	59.42
MR	127.543
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.0554
PM7_Total_Energy_ev	-4903.21691
PM7_Electronic_Energy_ev	-46551.48986
PM7_Dipole_Debye	4.71324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-0.402
PM7_COSMO_Area_square_ang	432.48
PM7_COSMO_Volue_cubic_ang	535.21
PM7_Electron_Affinity_ev	0.402
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-4.542
PM7_Electronigativity_ev	4.542
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	2.491517391304348
OPENEYE_Name	[(9~{R})-8-cyclohexyl-5-hydroxy-1-(2-pyridyl)-9,10-dihydrophenanthren-9-yl]methyl acetate
SMILES	c1ccnc(c1)c2cccc-3c2CC(c4c3c(ccc4C5CCCCC5)O)COC(=O)C
Canonical_SMILES	CC(=O)OC[C@@H]1Cc2c(c3c1c(ccc3O)C1CCCCC1)cccc2c1ccccn1
InChI	1/C28H29NO3/c1-18(30)32-17-20-16-24-22(25-12-5-6-15-29-25)10-7-11-23(24)28-26(31)14-13-21(27(20)28)19-8-3-2-4-9-19/h5-7,10-15,19-20,31H,2-4,8-9,16-17H2,1H3
InChI_3D	1S/C28H29NO3/c1-18(30)32-17-20-16-24-22(25-12-5-6-15-29-25)10-7-11-23(24)28-26(31)14-13-21(27(20)28)19-8-3-2-4-9-19/h5-7,10-15,19-20,31H,2-4,8-9,16-17H2,1H3/t20-/m0/s1
AuxInfo	1/0/N:27,20,21,22,1,3,2,23,24,5,4,8,6,7,9,19,28,18,25,26,13,11,10,14,17,16,15,12,29,30,31,32/E:(3,4)(8,9)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;;d6;s1;s3;s4;d5;s10;s6;d10s11;s12d13;s7d12;d8s11;;s14;;s20;s20;s21;s22;s13s23s24;s15s19;s18;s26;d9s17;d18;s16;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s31;/rC:;3.4747,1.9955,0;-.8675,.4975,0;3.4784,3.0032,0;2.603,1.4938,0;2.6102,6.5353,0;3.4877,6.0302,0;.8675,.4975,0;-.8675,1.5027,0;2.6083,3.5017,0;1.735,2.0001,0;2.6149,4.5141,0;1.7314,6.0287,0;1.7365,3.0002,0;1.7375,5.0192,0;3.4862,5.0186,0;.8675,1.5027,0;-2.493,4.8011,0;.8614,3.5071,0;-.4756,8.7882,0;.5099,8.6181,0;-1.12,8.0235,0;.8544,7.6738,0;-.7755,7.0792,0;.2134,6.8995,0;.8583,4.5156,0;-3.4777,4.6265,0;-.8649,4.2102,0;0,2.0104,0;-2.1519,5.7411,0;4.3521,4.5185,0;-1.8495,4.0356,0;0,-.5,0;3.9071,1.7444,0;-1.3001,.2469,0;3.9114,3.2531,0;2.6016,.9938,0;2.6101,7.0353,0;3.9207,6.2802,0;1.3001,.2469,0;-1.3012,1.7514,0;.6904,3.0373,0;.3689,3.5932,0;-.9085,9.0383,0;-.3054,9.2583,0;.5085,9.1181,0;1.0021,8.7058,0;-1.5531,7.7736,0;-1.441,8.4069,0;1.2867,7.925,0;1.1776,7.2923,0;-.7771,6.5792,0;-1.268,6.9929,0;.0419,6.4299,0;.6879,4.9857,0;-3.5649,5.1188,0;-3.3904,4.1342,0;-3.97,4.5392,0;-.9522,4.7025,0;-.7776,3.7178,0;4.7852,4.7685,0;
Duplicates	CHEMBL5187246_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187246_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187246_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187246_s0.sdf