CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102414_s0_p7 (2565)

Formula C₁₈H₂₂NO₂S

MW 316.44

InChIKey XOLIIHROSJWMQH-RDVZIYTLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3.5366

PSA 62.14

MR 94.2337

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.41341

PM7_Total_Energy_ev -3454.52875

PM7_Electronic_Energy_ev -26439.37216

PM7_Dipole_Debye 5.5477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.661

PM7_LUMO_Energy_ev -3.848

PM7_COSMO_Area_square_ang 336.12

PM7_COSMO_Volue_cubic_ang 382.38

PM7_Electron_Affinity_ev 3.848

PM7_Ionization_Energy_ev 11.661

PM7_Energy_Gap_ev 7.813

PM7_Global_Hardness_ev 3.9065

PM7_Global_Softness_ev 0.2559836170485089

PM7_Chemical_Potential_ev -7.7545

PM7_Electronigativity_ev 7.7545

PM7_Back_Donation_Energy_ev -0.976625

PM7_Electrophilicity_ev 7.696438019966722

OPENEYE_Name (4~{S},4~{a}~{S},10~{b}~{S})-4-[2-(2-thienyl)ethyl]-3,4,4~{a},5,6,10~{b}-hexahydro-2~{H}-benzo[h][1,4]benzoxazin-4-ium-9-ol

SMILES c1cc(sc1)CC[NH+]2CCOC3C2CCc4c3cc(cc4)O

Canonical_SMILES Oc1ccc2c(c1)[C@@H]1OCC[N@@H+]([C@H]1CC2)CCc1cccs1

InChI 1/C18H21NO2S/c20-14-5-3-13-4-6-17-18(16(13)12-14)21-10-9-19(17)8-7-15-2-1-11-22-15/h1-3,5,11-12,17-18,20H,4,6-10H2/p+1/fC18H22NO2S/h19H/q+1

InChI_3D 1S/C18H21NO2S/c20-14-5-3-13-4-6-17-18(16(13)12-14)21-10-9-19(17)8-7-15-2-1-11-22-15/h1-3,5,11-12,17-18,20H,4,6-10H2/p+1/t17-,18-/m0/s1

AuxInfo 1/1/N:1,4,2,11,3,12,17,18,13,14,6,5,7,9,10,8,16,15,19,21,20,22/F:m/rA:44cCCCCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2;s5d7;s3d5;d4;s7;s11;;s13;s8;s12s15;s10;s17;s13s16s18;s14s15;s9;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s21;s19;/rC:9.3456,3.1231,0;.5098,.866,0;;8.3446,3.0892,0;1.5058,-.8814,0;9.6841,2.1823,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;8.0653,2.1274,0;2.0203,1.7335,0;3.0288,1.7326,0;5.0414,-.0275,0;4.5328,-.9029,0;3.0202,-.024,0;3.5288,.8513,0;7.1247,1.7877,0;6.1842,1.4479,0;4.5383,.8534,0;3.5212,-.8973,0;-.0076,-1.7364,0;8.8973,1.5645,0;9.6261,3.537,0;.2628,1.3007,0;-.5,.0035,0;8.0377,3.4839,0;1.754,-1.3155,0;10.1647,2.0442,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;5.4257,.2923,0;5.4233,-.3502,0;5.002,-1.0756,0;4.4437,-1.3949,0;2.7673,-.4553,0;3.7786,.4182,0;7.2946,1.3174,0;6.9549,2.2579,0;6.3541,.9777,0;6.0143,1.9182,0;.2396,-2.1711,0;4.4516,1.3458,0;

Duplicates CHEMBL102414_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102414_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102414_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102414_s0_p7.sdf

Formula	C₁₈H₂₂NO₂S
MW	316.44
InChIKey	XOLIIHROSJWMQH-RDVZIYTLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3.5366
PSA	62.14
MR	94.2337
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.41341
PM7_Total_Energy_ev	-3454.52875
PM7_Electronic_Energy_ev	-26439.37216
PM7_Dipole_Debye	5.5477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.661
PM7_LUMO_Energy_ev	-3.848
PM7_COSMO_Area_square_ang	336.12
PM7_COSMO_Volue_cubic_ang	382.38
PM7_Electron_Affinity_ev	3.848
PM7_Ionization_Energy_ev	11.661
PM7_Energy_Gap_ev	7.813
PM7_Global_Hardness_ev	3.9065
PM7_Global_Softness_ev	0.2559836170485089
PM7_Chemical_Potential_ev	-7.7545
PM7_Electronigativity_ev	7.7545
PM7_Back_Donation_Energy_ev	-0.976625
PM7_Electrophilicity_ev	7.696438019966722
OPENEYE_Name	(4~{S},4~{a}~{S},10~{b}~{S})-4-[2-(2-thienyl)ethyl]-3,4,4~{a},5,6,10~{b}-hexahydro-2~{H}-benzo[h][1,4]benzoxazin-4-ium-9-ol
SMILES	c1cc(sc1)CC[NH+]2CCOC3C2CCc4c3cc(cc4)O
Canonical_SMILES	Oc1ccc2c(c1)[C@@H]1OCC[N@@H+]([C@H]1CC2)CCc1cccs1
InChI	1/C18H21NO2S/c20-14-5-3-13-4-6-17-18(16(13)12-14)21-10-9-19(17)8-7-15-2-1-11-22-15/h1-3,5,11-12,17-18,20H,4,6-10H2/p+1/fC18H22NO2S/h19H/q+1
InChI_3D	1S/C18H21NO2S/c20-14-5-3-13-4-6-17-18(16(13)12-14)21-10-9-19(17)8-7-15-2-1-11-22-15/h1-3,5,11-12,17-18,20H,4,6-10H2/p+1/t17-,18-/m0/s1
AuxInfo	1/1/N:1,4,2,11,3,12,17,18,13,14,6,5,7,9,10,8,16,15,19,21,20,22/F:m/rA:44cCCCCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2;s5d7;s3d5;d4;s7;s11;;s13;s8;s12s15;s10;s17;s13s16s18;s14s15;s9;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s21;s19;/rC:9.3456,3.1231,0;.5098,.866,0;;8.3446,3.0892,0;1.5058,-.8814,0;9.6841,2.1823,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;8.0653,2.1274,0;2.0203,1.7335,0;3.0288,1.7326,0;5.0414,-.0275,0;4.5328,-.9029,0;3.0202,-.024,0;3.5288,.8513,0;7.1247,1.7877,0;6.1842,1.4479,0;4.5383,.8534,0;3.5212,-.8973,0;-.0076,-1.7364,0;8.8973,1.5645,0;9.6261,3.537,0;.2628,1.3007,0;-.5,.0035,0;8.0377,3.4839,0;1.754,-1.3155,0;10.1647,2.0442,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;5.4257,.2923,0;5.4233,-.3502,0;5.002,-1.0756,0;4.4437,-1.3949,0;2.7673,-.4553,0;3.7786,.4182,0;7.2946,1.3174,0;6.9549,2.2579,0;6.3541,.9777,0;6.0143,1.9182,0;.2396,-2.1711,0;4.4516,1.3458,0;
Duplicates	CHEMBL102414_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102414_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102414_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102414_s0_p7.sdf