CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186742 (2528616)

Formula C₂₃H₃₁NO₃

MW 369.5

InChIKey JEUGCVZTQITSJP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 4.92338

PSA 73.48

MR 106.677

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.5029

PM7_Total_Energy_ev -4315.68384

PM7_Electronic_Energy_ev -38405.57148

PM7_Dipole_Debye 4.86203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.938

PM7_LUMO_Energy_ev 0.203

PM7_COSMO_Area_square_ang 399.45

PM7_COSMO_Volue_cubic_ang 474.74

PM7_Electron_Affinity_ev -0.203

PM7_Ionization_Energy_ev 8.938

PM7_Energy_Gap_ev 9.141

PM7_Global_Hardness_ev 4.5705

PM7_Global_Softness_ev 0.2187944426211574

PM7_Chemical_Potential_ev -4.3675

PM7_Electronigativity_ev 4.3675

PM7_Back_Donation_Energy_ev -1.142625

PM7_Electrophilicity_ev 2.0867581500929875

OPENEYE_Name 4-[1-[(6~{a}~{R},9~{R},10~{a}~{R})-1,9-dihydroxy-6,6-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-3-yl]cyclobutyl]butanenitrile

SMILES C(#N)CCCC1(CCC1)c2cc3c(c(c2)O)C4CC(CCC4C(O3)(C)C)O

Canonical_SMILES N#CCCCC1(CCC1)c1cc(O)c2c(c1)OC([C@H]1[C@H]2C[C@H](O)CC1)(C)C

InChI 1/C23H31NO3/c1-22(2)18-7-6-16(25)14-17(18)21-19(26)12-15(13-20(21)27-22)23(9-5-10-23)8-3-4-11-24/h12-13,16-18,25-26H,3-10,14H2,1-2H3

InChI_3D 1S/C23H31NO3/c1-22(2)18-7-6-16(25)14-17(18)21-19(26)12-15(13-20(21)27-22)23(9-5-10-23)8-3-4-11-24/h12-13,16-18,25-26H,3-10,14H2,1-2H3/t16-,17-,18-/m1/s1

AuxInfo 1/0/N:19,20,23,21,8,10,9,22,11,12,1,3,2,13,4,16,14,15,7,6,5,18,17,24,27,26,25/E:(1,2)(9,10)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2s3;;s2d5;d3s5;;;s9;s8;s8;;s5s13;s9s14;s10s13;s4s11s12;s15;s18;s18;s1;s17;s21s22;t1;s6s18;s7;s16;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;/rC:-.9669,4.7568,0;.5098,.866,0;.4981,-.8737,0;;2.0078,-.0133,0;1.5098,.8605,0;1.5058,-.8814,0;-2.0069,-.9861,0;4.5383,.8534,0;5.0414,-.0275,0;-2,.0139,0;-1.0069,-.993,0;3.5212,-.8973,0;3.0202,-.024,0;3.5288,.8513,0;4.5328,-.9029,0;-1,.007,0;3.0288,1.7326,0;2.7303,3.4569,0;4.6764,2.3224,0;-.9739,3.7569,0;-.9878,1.7569,0;-.9808,2.7569,0;-.96,5.7568,0;2.0203,1.7335,0;2.0022,-1.7495,0;6.1751,-1.5075,0;.2628,1.3007,0;.2453,-1.3051,0;-2.0104,-1.4861,0;-2.5069,-.9826,0;4.4516,1.3458,0;5.0086,1.0233,0;5.4257,.2923,0;5.4233,-.3502,0;-2.4999,.0174,0;-1.9965,.5139,0;-.5069,-.9965,0;-1.0104,-1.493,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.7731,.4107,0;3.7786,.4182,0;4.4437,-1.3949,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;4.8449,1.8516,0;4.5079,2.7931,0;5.1472,2.4909,0;-1.4739,3.7603,0;-.4739,3.7534,0;-.4878,1.7534,0;-1.4878,1.7604,0;-1.4808,2.7604,0;-.4809,2.7534,0;1.7504,-2.1815,0;6.2601,-2.0002,0;

Duplicates CHEMBL5186742

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186742.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186742.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186742.sdf

Formula	C₂₃H₃₁NO₃
MW	369.5
InChIKey	JEUGCVZTQITSJP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	4.92338
PSA	73.48
MR	106.677
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.5029
PM7_Total_Energy_ev	-4315.68384
PM7_Electronic_Energy_ev	-38405.57148
PM7_Dipole_Debye	4.86203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.938
PM7_LUMO_Energy_ev	0.203
PM7_COSMO_Area_square_ang	399.45
PM7_COSMO_Volue_cubic_ang	474.74
PM7_Electron_Affinity_ev	-0.203
PM7_Ionization_Energy_ev	8.938
PM7_Energy_Gap_ev	9.141
PM7_Global_Hardness_ev	4.5705
PM7_Global_Softness_ev	0.2187944426211574
PM7_Chemical_Potential_ev	-4.3675
PM7_Electronigativity_ev	4.3675
PM7_Back_Donation_Energy_ev	-1.142625
PM7_Electrophilicity_ev	2.0867581500929875
OPENEYE_Name	4-[1-[(6~{a}~{R},9~{R},10~{a}~{R})-1,9-dihydroxy-6,6-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-3-yl]cyclobutyl]butanenitrile
SMILES	C(#N)CCCC1(CCC1)c2cc3c(c(c2)O)C4CC(CCC4C(O3)(C)C)O
Canonical_SMILES	N#CCCCC1(CCC1)c1cc(O)c2c(c1)OC([C@H]1[C@H]2C[C@H](O)CC1)(C)C
InChI	1/C23H31NO3/c1-22(2)18-7-6-16(25)14-17(18)21-19(26)12-15(13-20(21)27-22)23(9-5-10-23)8-3-4-11-24/h12-13,16-18,25-26H,3-10,14H2,1-2H3
InChI_3D	1S/C23H31NO3/c1-22(2)18-7-6-16(25)14-17(18)21-19(26)12-15(13-20(21)27-22)23(9-5-10-23)8-3-4-11-24/h12-13,16-18,25-26H,3-10,14H2,1-2H3/t16-,17-,18-/m1/s1
AuxInfo	1/0/N:19,20,23,21,8,10,9,22,11,12,1,3,2,13,4,16,14,15,7,6,5,18,17,24,27,26,25/E:(1,2)(9,10)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2s3;;s2d5;d3s5;;;s9;s8;s8;;s5s13;s9s14;s10s13;s4s11s12;s15;s18;s18;s1;s17;s21s22;t1;s6s18;s7;s16;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;/rC:-.9669,4.7568,0;.5098,.866,0;.4981,-.8737,0;;2.0078,-.0133,0;1.5098,.8605,0;1.5058,-.8814,0;-2.0069,-.9861,0;4.5383,.8534,0;5.0414,-.0275,0;-2,.0139,0;-1.0069,-.993,0;3.5212,-.8973,0;3.0202,-.024,0;3.5288,.8513,0;4.5328,-.9029,0;-1,.007,0;3.0288,1.7326,0;2.7303,3.4569,0;4.6764,2.3224,0;-.9739,3.7569,0;-.9878,1.7569,0;-.9808,2.7569,0;-.96,5.7568,0;2.0203,1.7335,0;2.0022,-1.7495,0;6.1751,-1.5075,0;.2628,1.3007,0;.2453,-1.3051,0;-2.0104,-1.4861,0;-2.5069,-.9826,0;4.4516,1.3458,0;5.0086,1.0233,0;5.4257,.2923,0;5.4233,-.3502,0;-2.4999,.0174,0;-1.9965,.5139,0;-.5069,-.9965,0;-1.0104,-1.493,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.7731,.4107,0;3.7786,.4182,0;4.4437,-1.3949,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;4.8449,1.8516,0;4.5079,2.7931,0;5.1472,2.4909,0;-1.4739,3.7603,0;-.4739,3.7534,0;-.4878,1.7534,0;-1.4878,1.7604,0;-1.4808,2.7604,0;-.4809,2.7534,0;1.7504,-2.1815,0;6.2601,-2.0002,0;
Duplicates	CHEMBL5186742
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186742.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186742.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186742.sdf