CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186568_s0 (2528424)

Formula C₂₆H₃₃NO

MW 375.55

InChIKey HVXYRRPWFMUDOK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.96

logP 6.6848

PSA 22.12

MR 116.798

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.13048

PM7_Total_Energy_ev -4121.14524

PM7_Electronic_Energy_ev -39904.50383

PM7_Dipole_Debye 4.73675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev -0.296

PM7_COSMO_Area_square_ang 383.71

PM7_COSMO_Volue_cubic_ang 481.95

PM7_Electron_Affinity_ev 0.296

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 8.38

PM7_Global_Hardness_ev 4.19

PM7_Global_Softness_ev 0.2386634844868735

PM7_Chemical_Potential_ev -4.486

PM7_Electronigativity_ev 4.486

PM7_Back_Donation_Energy_ev -1.0475

PM7_Electrophilicity_ev 2.401455369928401

OPENEYE_Name 3-[(4~{a}~{R},6~{a}~{R},12~{a}~{S},12~{b}~{S})-4,4,6~{a},12~{b}-tetramethyl-1,2,3,4~{a},5,6,12,12~{a}-octahydrobenzo[a]xanthen-10-yl]pyridine

SMILES c1cc(cnc1)c2ccc3c(c2)CC4C5(CCCC(C5CCC4(O3)C)(C)C)C

Canonical_SMILES C[C@]12CC[C@H]3[C@]([C@@H]2Cc2c(O1)ccc(c2)c1cccnc1)(C)CCCC3(C)C

InChI 1/C26H33NO/c1-24(2)11-6-12-25(3)22(24)10-13-26(4)23(25)16-20-15-18(8-9-21(20)28-26)19-7-5-14-27-17-19/h5,7-9,14-15,17,22-23H,6,10-13,16H2,1-4H3

InChI_3D 1S/C26H33NO/c1-24(2)11-6-12-25(3)22(24)10-13-26(4)23(25)16-20-15-18(8-9-21(20)28-26)19-7-5-14-27-17-19/h5,7-9,14-15,17,22-23H,6,10-13,16H2,1-4H3/t22-,23+,25+,26-/m1/s1

AuxInfo 1/0/N:24,25,23,26,1,13,2,3,4,14,16,15,17,6,5,12,7,8,9,10,11,19,18,21,20,22,27,28/E:(1,2)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s3d5;s2d7s8;s5;s4d10;s10;;;s13;s13;s14;s12;s14;s15s18s19;s16s19;s17s18;s20;s21;s21;s22;d6s7;s11s22;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-.8675,.4975,0;;1.7283,-1.0125,0;2.5968,-1.5158,0;2.6057,.502,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;3.4742,-.0114,0;3.4654,-1.0202,0;4.3475,.4883,0;6.9832,1.9781,0;6.9474,-1.0486,0;6.0962,1.4827,0;7.8549,1.4606,0;6.0707,-1.5411,0;5.2175,-.0265,0;6.9606,-.046,0;6.0888,.4716,0;7.8398,.4475,0;5.2084,-1.0328,0;6.0806,-.5283,0;9.5673,.7273,0;8.4169,-1.2046,0;4.3469,-.525,0;0,2.0104,0;4.33,-1.5294,0;-1.3001,.2469,0;0,-.5,0;1.2946,-1.2612,0;2.5952,-2.0158,0;2.6079,1.002,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.0285,.8733,0;4.6721,.8686,0;6.667,2.3654,0;7.3095,2.357,0;7.4409,-.968,0;7.1127,-1.5205,0;5.603,1.4006,0;5.9308,1.9546,0;8.032,1.9282,0;8.3461,1.367,0;6.3879,-1.9276,0;5.7455,-1.9209,0;5.2213,.4735,0;6.9667,.4539,0;6.5806,-.5325,0;5.5806,-.5242,0;6.0765,-1.0283,0;9.4874,1.2209,0;9.6473,.2337,0;10.0609,.8072,0;8.8889,-1.0398,0;7.9448,-1.3695,0;8.5817,-1.6767,0;4.093,-.9557,0;4.6008,-.0942,0;3.9162,-.2711,0;

Duplicates CHEMBL5186568_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186568_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186568_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186568_s0.sdf

Formula	C₂₆H₃₃NO
MW	375.55
InChIKey	HVXYRRPWFMUDOK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.96
logP	6.6848
PSA	22.12
MR	116.798
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.13048
PM7_Total_Energy_ev	-4121.14524
PM7_Electronic_Energy_ev	-39904.50383
PM7_Dipole_Debye	4.73675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	-0.296
PM7_COSMO_Area_square_ang	383.71
PM7_COSMO_Volue_cubic_ang	481.95
PM7_Electron_Affinity_ev	0.296
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	8.38
PM7_Global_Hardness_ev	4.19
PM7_Global_Softness_ev	0.2386634844868735
PM7_Chemical_Potential_ev	-4.486
PM7_Electronigativity_ev	4.486
PM7_Back_Donation_Energy_ev	-1.0475
PM7_Electrophilicity_ev	2.401455369928401
OPENEYE_Name	3-[(4~{a}~{R},6~{a}~{R},12~{a}~{S},12~{b}~{S})-4,4,6~{a},12~{b}-tetramethyl-1,2,3,4~{a},5,6,12,12~{a}-octahydrobenzo[a]xanthen-10-yl]pyridine
SMILES	c1cc(cnc1)c2ccc3c(c2)CC4C5(CCCC(C5CCC4(O3)C)(C)C)C
Canonical_SMILES	C[C@]12CC[C@H]3[C@]([C@@H]2Cc2c(O1)ccc(c2)c1cccnc1)(C)CCCC3(C)C
InChI	1/C26H33NO/c1-24(2)11-6-12-25(3)22(24)10-13-26(4)23(25)16-20-15-18(8-9-21(20)28-26)19-7-5-14-27-17-19/h5,7-9,14-15,17,22-23H,6,10-13,16H2,1-4H3
InChI_3D	1S/C26H33NO/c1-24(2)11-6-12-25(3)22(24)10-13-26(4)23(25)16-20-15-18(8-9-21(20)28-26)19-7-5-14-27-17-19/h5,7-9,14-15,17,22-23H,6,10-13,16H2,1-4H3/t22-,23+,25+,26-/m1/s1
AuxInfo	1/0/N:24,25,23,26,1,13,2,3,4,14,16,15,17,6,5,12,7,8,9,10,11,19,18,21,20,22,27,28/E:(1,2)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s3d5;s2d7s8;s5;s4d10;s10;;;s13;s13;s14;s12;s14;s15s18s19;s16s19;s17s18;s20;s21;s21;s22;d6s7;s11s22;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-.8675,.4975,0;;1.7283,-1.0125,0;2.5968,-1.5158,0;2.6057,.502,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;3.4742,-.0114,0;3.4654,-1.0202,0;4.3475,.4883,0;6.9832,1.9781,0;6.9474,-1.0486,0;6.0962,1.4827,0;7.8549,1.4606,0;6.0707,-1.5411,0;5.2175,-.0265,0;6.9606,-.046,0;6.0888,.4716,0;7.8398,.4475,0;5.2084,-1.0328,0;6.0806,-.5283,0;9.5673,.7273,0;8.4169,-1.2046,0;4.3469,-.525,0;0,2.0104,0;4.33,-1.5294,0;-1.3001,.2469,0;0,-.5,0;1.2946,-1.2612,0;2.5952,-2.0158,0;2.6079,1.002,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.0285,.8733,0;4.6721,.8686,0;6.667,2.3654,0;7.3095,2.357,0;7.4409,-.968,0;7.1127,-1.5205,0;5.603,1.4006,0;5.9308,1.9546,0;8.032,1.9282,0;8.3461,1.367,0;6.3879,-1.9276,0;5.7455,-1.9209,0;5.2213,.4735,0;6.9667,.4539,0;6.5806,-.5325,0;5.5806,-.5242,0;6.0765,-1.0283,0;9.4874,1.2209,0;9.6473,.2337,0;10.0609,.8072,0;8.8889,-1.0398,0;7.9448,-1.3695,0;8.5817,-1.6767,0;4.093,-.9557,0;4.6008,-.0942,0;3.9162,-.2711,0;
Duplicates	CHEMBL5186568_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186568_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186568_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186568_s0.sdf