CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107980_s0 (8539)

Formula C₂₁H₃₅NO₃

MW 349.51

InChIKey IYNUMSDTEUGDSE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 2.9012

PSA 60.77

MR 103.718

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.52333

PM7_Total_Energy_ev -4125.77008

PM7_Electronic_Energy_ev -38084.1917

PM7_Dipole_Debye 5.96183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.376

PM7_LUMO_Energy_ev 1.105

PM7_COSMO_Area_square_ang 352.84

PM7_COSMO_Volue_cubic_ang 448

PM7_Electron_Affinity_ev -1.105

PM7_Ionization_Energy_ev 9.376

PM7_Energy_Gap_ev 10.481

PM7_Global_Hardness_ev 5.2405

PM7_Global_Softness_ev 0.19082148649937983

PM7_Chemical_Potential_ev -4.1355

PM7_Electronigativity_ev 4.1355

PM7_Back_Donation_Energy_ev -1.310125

PM7_Electrophilicity_ev 1.6317489027764527

OPENEYE_Name 1-[(4~{a}~{S},4~{b}~{R},6~{a}~{S},8~{R},10~{a}~{R},10~{b}~{S},12~{a}~{S})-8-hydroxy-10~{a},12~{a}-dimethyl-3,4,4~{a},4~{b},5,6,6~{a},7,8,9,10,10~{b},11,12-tetradecahydro-2~{H}-naphtho[2,1-f]quinolin-1-yl]-2-hydroxy-ethanone

SMILES C(=O)(CO)N1CCCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

Canonical_SMILES OCC(=O)N1CCC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@@]1(C)CC[C@H](C2)O

InChI 1/C21H35NO3/c1-20-9-7-15(24)12-14(20)5-6-16-17(20)8-10-21(2)18(16)4-3-11-22(21)19(25)13-23/h14-18,23-24H,3-13H2,1-2H3

InChI_3D 1S/C21H35NO3/c1-20-9-7-15(24)12-14(20)5-6-16-17(20)8-10-21(2)18(16)4-3-11-22(21)19(25)13-23/h14-18,23-24H,3-13H2,1-2H3/t14-,15+,16+,17-,18-,20+,21-/m0/s1

AuxInfo 1/0/N:19,20,2,3,4,5,7,6,8,9,11,10,21,12,16,13,14,15,1,17,18,22,25,24,23/rA:60cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;s7;s6;;s2;s4s10;s5;s6s13;s3s13;s7s10;s8s12s14;s9s15;s17;s18;s1;s1s11s18;d1;s16;s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;/rC:.88,-1.5071,0;.0014,1.016,0;.8755,1.5228,0;3.4803,3.0415,0;2.6175,2.5304,0;3.5115,.0098,0;6.1038,1.5495,0;5.2358,1.0428,0;2.6335,-.4996,0;5.2235,3.0515,0;;4.3609,2.5455,0;2.6265,1.5291,0;3.5013,1.0306,0;1.7541,1.0205,0;6.0953,2.5587,0;4.3646,1.54,0;1.755,.0051,0;5.2284,2.0438,0;.8875,.5026,0;.0151,-2.0091,0;.8777,-.5071,0;1.7471,-2.0051,0;6.6792,4.2084,0;-.8498,-2.511,0;-.491,.9293,0;-.17,1.4857,0;.5531,1.905,0;1.1956,1.9069,0;3.1547,3.421,0;3.7975,3.428,0;2.126,2.4388,0;2.4416,2.9984,0;4.0033,.1002,0;3.6847,-.4592,0;6.5956,1.6399,0;6.2776,1.0807,0;5.5591,.6613,0;4.9163,.6582,0;2.9557,-.8819,0;2.3129,-.8833,0;4.8992,3.4321,0;5.5417,3.4372,0;-.1713,-.4697,0;-.4923,.0873,0;3.9297,2.2924,0;3.0577,1.7823,0;3.0703,.7772,0;2.1877,.7716,0;6.5884,2.4761,0;4.9766,2.4757,0;5.4803,1.6118,0;5.6604,2.2956,0;.6388,.0689,0;.4538,.7514,0;1.1363,.9363,0;.2661,-2.4415,0;-.2359,-1.5766,0;7.1708,4.2996,0;-.8487,-3.011,0;

Duplicates CHEMBL107980_s0;CHEMBL108614_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107980_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107980_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107980_s0.sdf

Formula	C₂₁H₃₅NO₃
MW	349.51
InChIKey	IYNUMSDTEUGDSE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	2.9012
PSA	60.77
MR	103.718
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.52333
PM7_Total_Energy_ev	-4125.77008
PM7_Electronic_Energy_ev	-38084.1917
PM7_Dipole_Debye	5.96183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.376
PM7_LUMO_Energy_ev	1.105
PM7_COSMO_Area_square_ang	352.84
PM7_COSMO_Volue_cubic_ang	448
PM7_Electron_Affinity_ev	-1.105
PM7_Ionization_Energy_ev	9.376
PM7_Energy_Gap_ev	10.481
PM7_Global_Hardness_ev	5.2405
PM7_Global_Softness_ev	0.19082148649937983
PM7_Chemical_Potential_ev	-4.1355
PM7_Electronigativity_ev	4.1355
PM7_Back_Donation_Energy_ev	-1.310125
PM7_Electrophilicity_ev	1.6317489027764527
OPENEYE_Name	1-[(4~{a}~{S},4~{b}~{R},6~{a}~{S},8~{R},10~{a}~{R},10~{b}~{S},12~{a}~{S})-8-hydroxy-10~{a},12~{a}-dimethyl-3,4,4~{a},4~{b},5,6,6~{a},7,8,9,10,10~{b},11,12-tetradecahydro-2~{H}-naphtho[2,1-f]quinolin-1-yl]-2-hydroxy-ethanone
SMILES	C(=O)(CO)N1CCCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Canonical_SMILES	OCC(=O)N1CCC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@@]1(C)CC[C@H](C2)O
InChI	1/C21H35NO3/c1-20-9-7-15(24)12-14(20)5-6-16-17(20)8-10-21(2)18(16)4-3-11-22(21)19(25)13-23/h14-18,23-24H,3-13H2,1-2H3
InChI_3D	1S/C21H35NO3/c1-20-9-7-15(24)12-14(20)5-6-16-17(20)8-10-21(2)18(16)4-3-11-22(21)19(25)13-23/h14-18,23-24H,3-13H2,1-2H3/t14-,15+,16+,17-,18-,20+,21-/m0/s1
AuxInfo	1/0/N:19,20,2,3,4,5,7,6,8,9,11,10,21,12,16,13,14,15,1,17,18,22,25,24,23/rA:60cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;s7;s6;;s2;s4s10;s5;s6s13;s3s13;s7s10;s8s12s14;s9s15;s17;s18;s1;s1s11s18;d1;s16;s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;/rC:.88,-1.5071,0;.0014,1.016,0;.8755,1.5228,0;3.4803,3.0415,0;2.6175,2.5304,0;3.5115,.0098,0;6.1038,1.5495,0;5.2358,1.0428,0;2.6335,-.4996,0;5.2235,3.0515,0;;4.3609,2.5455,0;2.6265,1.5291,0;3.5013,1.0306,0;1.7541,1.0205,0;6.0953,2.5587,0;4.3646,1.54,0;1.755,.0051,0;5.2284,2.0438,0;.8875,.5026,0;.0151,-2.0091,0;.8777,-.5071,0;1.7471,-2.0051,0;6.6792,4.2084,0;-.8498,-2.511,0;-.491,.9293,0;-.17,1.4857,0;.5531,1.905,0;1.1956,1.9069,0;3.1547,3.421,0;3.7975,3.428,0;2.126,2.4388,0;2.4416,2.9984,0;4.0033,.1002,0;3.6847,-.4592,0;6.5956,1.6399,0;6.2776,1.0807,0;5.5591,.6613,0;4.9163,.6582,0;2.9557,-.8819,0;2.3129,-.8833,0;4.8992,3.4321,0;5.5417,3.4372,0;-.1713,-.4697,0;-.4923,.0873,0;3.9297,2.2924,0;3.0577,1.7823,0;3.0703,.7772,0;2.1877,.7716,0;6.5884,2.4761,0;4.9766,2.4757,0;5.4803,1.6118,0;5.6604,2.2956,0;.6388,.0689,0;.4538,.7514,0;1.1363,.9363,0;.2661,-2.4415,0;-.2359,-1.5766,0;7.1708,4.2996,0;-.8487,-3.011,0;
Duplicates	CHEMBL107980_s0;CHEMBL108614_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107980_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107980_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107980_s0.sdf