CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177684_s0 (93943)

Formula C₂₃H₃₄O₂S

MW 374.58

InChIKey YCNTYPIGYVTFBO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.57

logP 7.1212

PSA 54.76

MR 115.906

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.04306

PM7_Total_Energy_ev -4052.96159

PM7_Electronic_Energy_ev -35950.76435

PM7_Dipole_Debye 2.89028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.819

PM7_LUMO_Energy_ev -0.134

PM7_COSMO_Area_square_ang 411.44

PM7_COSMO_Volue_cubic_ang 488.93

PM7_Electron_Affinity_ev 0.134

PM7_Ionization_Energy_ev 7.819

PM7_Energy_Gap_ev 7.685

PM7_Global_Hardness_ev 3.8425

PM7_Global_Softness_ev 0.26024723487312945

PM7_Chemical_Potential_ev -3.9765

PM7_Electronigativity_ev 3.9765

PM7_Back_Donation_Energy_ev -0.960625

PM7_Electrophilicity_ev 2.057586499674691

OPENEYE_Name 8-[(1~{R},2~{R})-1,2-dimethylheptyl]-5,5-dimethyl-2,3-dihydro-1~{H}-thiopyrano[2,3-c]chromen-10-ol

SMILES c1c(cc(c2c1OC(C3=C2CCCS3)(C)C)O)C(C)C(C)CCCCC

Canonical_SMILES CCCCC[C@H]([C@H](c1cc(O)c2c(c1)OC(C1=C2CCCS1)(C)C)C)C

InChI 1/C23H34O2S/c1-6-7-8-10-15(2)16(3)17-13-19(24)21-18-11-9-12-26-22(18)23(4,5)25-20(21)14-17/h13-16,24H,6-12H2,1-5H3

InChI_3D 1S/C23H34O2S/c1-6-7-8-10-15(2)16(3)17-13-19(24)21-18-11-9-12-26-22(18)23(4,5)25-20(21)14-17/h13-16,24H,6-12H2,1-5H3/t15-,16-/m1/s1

AuxInfo 1/0/N:15,17,16,13,14,18,19,20,10,21,9,11,2,1,23,22,4,7,6,5,3,8,12,25,24,26/E:(4,5)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;d7;s7;s9;s10;s8;s12;s12;;;;s15;s18;s19;s20;s4s16;s17s21s22;s5s12;s6;s8s11;s1;s2;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;/rC:.5098,.866,0;.4981,-.8737,0;2.0078,-.0133,0;;1.5098,.8605,0;1.5058,-.8814,0;3.0202,-.024,0;3.5288,.8513,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;3.0288,1.7326,0;2.7303,3.4569,0;3.9703,2.0696,0;-6.9998,.0487,0;-.993,1.0069,0;-2.0069,-.9861,0;-5.9999,.0417,0;-4.9999,.0348,0;-3.9999,.0278,0;-2.9999,.0209,0;-1,.007,0;-2,.0139,0;2.0203,1.7335,0;2.0022,-1.7495,0;4.5383,.8534,0;.2628,1.3007,0;.2453,-1.3051,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.002,-1.0756,0;4.4437,-1.3949,0;5.4257,.2923,0;5.4233,-.3502,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;3.8018,2.5404,0;4.1388,1.5989,0;4.4411,2.2381,0;-7.0033,-.4513,0;-6.9964,.5487,0;-7.4998,.0522,0;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-2.5069,-.9826,0;-1.5069,-.9895,0;-2.0104,-1.4861,0;-5.9964,.5417,0;-6.0033,-.4583,0;-4.9964,.5348,0;-5.0034,-.4652,0;-3.9964,.5278,0;-4.0034,-.4722,0;-3.0034,-.4791,0;-2.9964,.5209,0;-1.0035,-.493,0;-1.9965,.5139,0;1.7504,-2.1815,0;

Duplicates ChEBI177684_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177684_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177684_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177684_s0.sdf

Formula	C₂₃H₃₄O₂S
MW	374.58
InChIKey	YCNTYPIGYVTFBO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.57
logP	7.1212
PSA	54.76
MR	115.906
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.04306
PM7_Total_Energy_ev	-4052.96159
PM7_Electronic_Energy_ev	-35950.76435
PM7_Dipole_Debye	2.89028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.819
PM7_LUMO_Energy_ev	-0.134
PM7_COSMO_Area_square_ang	411.44
PM7_COSMO_Volue_cubic_ang	488.93
PM7_Electron_Affinity_ev	0.134
PM7_Ionization_Energy_ev	7.819
PM7_Energy_Gap_ev	7.685
PM7_Global_Hardness_ev	3.8425
PM7_Global_Softness_ev	0.26024723487312945
PM7_Chemical_Potential_ev	-3.9765
PM7_Electronigativity_ev	3.9765
PM7_Back_Donation_Energy_ev	-0.960625
PM7_Electrophilicity_ev	2.057586499674691
OPENEYE_Name	8-[(1~{R},2~{R})-1,2-dimethylheptyl]-5,5-dimethyl-2,3-dihydro-1~{H}-thiopyrano[2,3-c]chromen-10-ol
SMILES	c1c(cc(c2c1OC(C3=C2CCCS3)(C)C)O)C(C)C(C)CCCCC
Canonical_SMILES	CCCCC[C@H]([C@H](c1cc(O)c2c(c1)OC(C1=C2CCCS1)(C)C)C)C
InChI	1/C23H34O2S/c1-6-7-8-10-15(2)16(3)17-13-19(24)21-18-11-9-12-26-22(18)23(4,5)25-20(21)14-17/h13-16,24H,6-12H2,1-5H3
InChI_3D	1S/C23H34O2S/c1-6-7-8-10-15(2)16(3)17-13-19(24)21-18-11-9-12-26-22(18)23(4,5)25-20(21)14-17/h13-16,24H,6-12H2,1-5H3/t15-,16-/m1/s1
AuxInfo	1/0/N:15,17,16,13,14,18,19,20,10,21,9,11,2,1,23,22,4,7,6,5,3,8,12,25,24,26/E:(4,5)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;d7;s7;s9;s10;s8;s12;s12;;;;s15;s18;s19;s20;s4s16;s17s21s22;s5s12;s6;s8s11;s1;s2;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;/rC:.5098,.866,0;.4981,-.8737,0;2.0078,-.0133,0;;1.5098,.8605,0;1.5058,-.8814,0;3.0202,-.024,0;3.5288,.8513,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;3.0288,1.7326,0;2.7303,3.4569,0;3.9703,2.0696,0;-6.9998,.0487,0;-.993,1.0069,0;-2.0069,-.9861,0;-5.9999,.0417,0;-4.9999,.0348,0;-3.9999,.0278,0;-2.9999,.0209,0;-1,.007,0;-2,.0139,0;2.0203,1.7335,0;2.0022,-1.7495,0;4.5383,.8534,0;.2628,1.3007,0;.2453,-1.3051,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.002,-1.0756,0;4.4437,-1.3949,0;5.4257,.2923,0;5.4233,-.3502,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;3.8018,2.5404,0;4.1388,1.5989,0;4.4411,2.2381,0;-7.0033,-.4513,0;-6.9964,.5487,0;-7.4998,.0522,0;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-2.5069,-.9826,0;-1.5069,-.9895,0;-2.0104,-1.4861,0;-5.9964,.5417,0;-6.0033,-.4583,0;-4.9964,.5348,0;-5.0034,-.4652,0;-3.9964,.5278,0;-4.0034,-.4722,0;-3.0034,-.4791,0;-2.9964,.5209,0;-1.0035,-.493,0;-1.9965,.5139,0;1.7504,-2.1815,0;
Duplicates	ChEBI177684_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177684_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177684_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177684_s0.sdf