CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102414_s0_p0 (2564)

Formula C₁₈H₂₁NO₂S

MW 315.43

InChIKey XOLIIHROSJWMQH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3.3224

PSA 60.94

MR 93.271

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.54363

PM7_Total_Energy_ev -3447.23614

PM7_Electronic_Energy_ev -26042.96276

PM7_Dipole_Debye 2.33718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.902

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 334.11

PM7_COSMO_Volue_cubic_ang 378.15

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 8.902

PM7_Energy_Gap_ev 8.477

PM7_Global_Hardness_ev 4.2385

PM7_Global_Softness_ev 0.23593252329833667

PM7_Chemical_Potential_ev -4.6635

PM7_Electronigativity_ev 4.6635

PM7_Back_Donation_Energy_ev -1.059625

PM7_Electrophilicity_ev 2.565557656010381

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

SMILES c1cc(sc1)CCN2CCOC3C2CCc4c3cc(cc4)O

Canonical_SMILES Oc1ccc2c(c1)[C@@H]1OCCN([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

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/t17-,18-/m0/s1

AuxInfo 1/0/N:1,4,2,11,3,12,17,18,13,14,6,5,7,9,10,8,16,15,19,21,20,22/rA:43cCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.3806,5.0356,0;.5098,.866,0;;5.6364,4.3654,0;1.5058,-.8814,0;7.2453,4.5335,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;6.0417,3.4495,0;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;5.5406,2.5841,0;5.0394,1.7188,0;4.5383,.8534,0;3.5212,-.8973,0;-.0076,-1.7364,0;7.0408,3.5542,0;6.329,5.533,0;.2628,1.3007,0;-.5,.0035,0;5.1475,4.4699,0;1.754,-1.3155,0;7.702,4.7371,0;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;5.9732,2.3336,0;5.1079,2.8347,0;5.4721,1.4682,0;4.6067,1.9693,0;.2396,-2.1711,0;

Duplicates CHEMBL102414_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102414_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102414_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102414_s0_p0.sdf

Formula	C₁₈H₂₁NO₂S
MW	315.43
InChIKey	XOLIIHROSJWMQH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3.3224
PSA	60.94
MR	93.271
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.54363
PM7_Total_Energy_ev	-3447.23614
PM7_Electronic_Energy_ev	-26042.96276
PM7_Dipole_Debye	2.33718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.902
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	334.11
PM7_COSMO_Volue_cubic_ang	378.15
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	8.902
PM7_Energy_Gap_ev	8.477
PM7_Global_Hardness_ev	4.2385
PM7_Global_Softness_ev	0.23593252329833667
PM7_Chemical_Potential_ev	-4.6635
PM7_Electronigativity_ev	4.6635
PM7_Back_Donation_Energy_ev	-1.059625
PM7_Electrophilicity_ev	2.565557656010381
OPENEYE_Name	(4~{S},4~{a}~{S},10~{b}~{S})-4-[2-(2-thienyl)ethyl]-2,3,4~{a},5,6,10~{b}-hexahydrobenzo[h][1,4]benzoxazin-9-ol
SMILES	c1cc(sc1)CCN2CCOC3C2CCc4c3cc(cc4)O
Canonical_SMILES	Oc1ccc2c(c1)[C@@H]1OCCN([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
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/t17-,18-/m0/s1
AuxInfo	1/0/N:1,4,2,11,3,12,17,18,13,14,6,5,7,9,10,8,16,15,19,21,20,22/rA:43cCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.3806,5.0356,0;.5098,.866,0;;5.6364,4.3654,0;1.5058,-.8814,0;7.2453,4.5335,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;6.0417,3.4495,0;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;5.5406,2.5841,0;5.0394,1.7188,0;4.5383,.8534,0;3.5212,-.8973,0;-.0076,-1.7364,0;7.0408,3.5542,0;6.329,5.533,0;.2628,1.3007,0;-.5,.0035,0;5.1475,4.4699,0;1.754,-1.3155,0;7.702,4.7371,0;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;5.9732,2.3336,0;5.1079,2.8347,0;5.4721,1.4682,0;4.6067,1.9693,0;.2396,-2.1711,0;
Duplicates	CHEMBL102414_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102414_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102414_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102414_s0_p0.sdf