CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188729_s0_t0 (103027)

Formula C₂₆H₃₆N₂OS

MW 424.64

InChIKey VNEDSHIGCCOTEC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 9.26

logP 7.8683

PSA 58.38

MR 133.229

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.93861

PM7_Total_Energy_ev -4523.33983

PM7_Electronic_Energy_ev -39074.40754

PM7_Dipole_Debye 2.63685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.012

PM7_LUMO_Energy_ev -0.965

PM7_COSMO_Area_square_ang 497.17

PM7_COSMO_Volue_cubic_ang 557.44

PM7_Electron_Affinity_ev 0.965

PM7_Ionization_Energy_ev 8.012

PM7_Energy_Gap_ev 7.047

PM7_Global_Hardness_ev 3.5235

PM7_Global_Softness_ev 0.2838087129274869

PM7_Chemical_Potential_ev -4.4885

PM7_Electronigativity_ev 4.4885

PM7_Back_Donation_Energy_ev -0.880875

PM7_Electrophilicity_ev 2.8588948843479494

OPENEYE_Name (2~{R})-1-diazo-5-dodecoxy-2-methyl-2,3-dihydrobenzo[f]thiochromene

SMILES c1ccc2c(c1)cc(c3c2C(=[N+]=[N-])C(CS3)C)OCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCOc1cc2ccccc2c2c1SC[C@@H](C2=[N]=N)C

InChI 1/C26H36N2OS/c1-3-4-5-6-7-8-9-10-11-14-17-29-23-18-21-15-12-13-16-22(21)24-25(28-27)20(2)19-30-26(23)24/h12-13,15-16,18,20H,3-11,14,17,19H2,1-2H3

InChI_3D 1S/C26H37N2OS/c1-3-4-5-6-7-8-9-10-11-14-17-29-23-18-21-15-12-13-16-22(21)24-25(28-27)20(2)19-30-26(23)24/h12-13,15-16,18,20,27H,3-11,14,17,19H2,1-2H3/t20-/m0/s1

AuxInfo 1/0/N:15,14,16,17,18,19,20,21,22,23,24,1,2,25,3,4,26,5,12,13,6,7,9,8,11,10,27,28,29,30/CRV:28.5/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCN-N+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;s7;d5;d8s9;s8;;s11s12;s13;;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;;d11d27;s9s26;s10s12;s1;s2;s3;s4;s5;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;2.0203,1.7335,0;1.5098,.8605,0;2.0078,-.0133,0;3.0202,-.024,0;3.0288,1.7326,0;3.5288,.8513,0;3.5212,-.8973,0;5.0414,-.0275,0;4.5328,-.9029,0;6.1751,-1.5075,0;-2.4237,13.014,0;-1.9274,12.1459,0;-1.431,11.2778,0;-.9347,10.4096,0;-.4383,9.5415,0;.058,8.6734,0;.5544,7.8053,0;1.0507,6.9371,0;1.5471,6.069,0;2.0434,5.2009,0;2.5398,4.3328,0;3.0361,3.4646,0;2.514,-2.6252,0;3.0176,-1.7612,0;3.5324,2.5965,0;4.5383,.8534,0;-.5,.0035,0;.2453,-1.3051,0;.2628,1.3007,0;1.754,-1.3155,0;1.7717,2.1673,0;5.4257,.2923,0;5.4233,-.3502,0;4.4437,-1.3949,0;6.3478,-1.0382,0;6.0023,-1.9767,0;6.6443,-1.6802,0;-1.9896,13.2622,0;-2.8578,12.7658,0;-2.6719,13.4481,0;-2.3614,11.8977,0;-1.4933,12.3941,0;-1.8651,11.0296,0;-.9969,11.5259,0;-1.3687,10.1615,0;-.5006,10.6578,0;-.8724,9.2933,0;-.0043,9.7897,0;-.376,8.4252,0;.4921,8.9216,0;.9884,8.0534,0;.1203,7.5571,0;1.4848,7.1853,0;.6167,6.689,0;1.9811,6.3172,0;1.113,5.8208,0;2.4775,5.4491,0;1.6093,4.9527,0;2.9738,4.5809,0;2.1057,4.0846,0;3.4702,3.7128,0;2.602,3.2165,0;

Duplicates ChEBI188729_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188729_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188729_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188729_s0_t0.sdf

Formula	C₂₆H₃₆N₂OS
MW	424.64
InChIKey	VNEDSHIGCCOTEC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	9.26
logP	7.8683
PSA	58.38
MR	133.229
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.93861
PM7_Total_Energy_ev	-4523.33983
PM7_Electronic_Energy_ev	-39074.40754
PM7_Dipole_Debye	2.63685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.012
PM7_LUMO_Energy_ev	-0.965
PM7_COSMO_Area_square_ang	497.17
PM7_COSMO_Volue_cubic_ang	557.44
PM7_Electron_Affinity_ev	0.965
PM7_Ionization_Energy_ev	8.012
PM7_Energy_Gap_ev	7.047
PM7_Global_Hardness_ev	3.5235
PM7_Global_Softness_ev	0.2838087129274869
PM7_Chemical_Potential_ev	-4.4885
PM7_Electronigativity_ev	4.4885
PM7_Back_Donation_Energy_ev	-0.880875
PM7_Electrophilicity_ev	2.8588948843479494
OPENEYE_Name	(2~{R})-1-diazo-5-dodecoxy-2-methyl-2,3-dihydrobenzo[f]thiochromene
SMILES	c1ccc2c(c1)cc(c3c2C(=[N+]=[N-])C(CS3)C)OCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCOc1cc2ccccc2c2c1SC[C@@H](C2=[N]=N)C
InChI	1/C26H36N2OS/c1-3-4-5-6-7-8-9-10-11-14-17-29-23-18-21-15-12-13-16-22(21)24-25(28-27)20(2)19-30-26(23)24/h12-13,15-16,18,20H,3-11,14,17,19H2,1-2H3
InChI_3D	1S/C26H37N2OS/c1-3-4-5-6-7-8-9-10-11-14-17-29-23-18-21-15-12-13-16-22(21)24-25(28-27)20(2)19-30-26(23)24/h12-13,15-16,18,20,27H,3-11,14,17,19H2,1-2H3/t20-/m0/s1
AuxInfo	1/0/N:15,14,16,17,18,19,20,21,22,23,24,1,2,25,3,4,26,5,12,13,6,7,9,8,11,10,27,28,29,30/CRV:28.5/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCN-N+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;s7;d5;d8s9;s8;;s11s12;s13;;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;;d11d27;s9s26;s10s12;s1;s2;s3;s4;s5;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;2.0203,1.7335,0;1.5098,.8605,0;2.0078,-.0133,0;3.0202,-.024,0;3.0288,1.7326,0;3.5288,.8513,0;3.5212,-.8973,0;5.0414,-.0275,0;4.5328,-.9029,0;6.1751,-1.5075,0;-2.4237,13.014,0;-1.9274,12.1459,0;-1.431,11.2778,0;-.9347,10.4096,0;-.4383,9.5415,0;.058,8.6734,0;.5544,7.8053,0;1.0507,6.9371,0;1.5471,6.069,0;2.0434,5.2009,0;2.5398,4.3328,0;3.0361,3.4646,0;2.514,-2.6252,0;3.0176,-1.7612,0;3.5324,2.5965,0;4.5383,.8534,0;-.5,.0035,0;.2453,-1.3051,0;.2628,1.3007,0;1.754,-1.3155,0;1.7717,2.1673,0;5.4257,.2923,0;5.4233,-.3502,0;4.4437,-1.3949,0;6.3478,-1.0382,0;6.0023,-1.9767,0;6.6443,-1.6802,0;-1.9896,13.2622,0;-2.8578,12.7658,0;-2.6719,13.4481,0;-2.3614,11.8977,0;-1.4933,12.3941,0;-1.8651,11.0296,0;-.9969,11.5259,0;-1.3687,10.1615,0;-.5006,10.6578,0;-.8724,9.2933,0;-.0043,9.7897,0;-.376,8.4252,0;.4921,8.9216,0;.9884,8.0534,0;.1203,7.5571,0;1.4848,7.1853,0;.6167,6.689,0;1.9811,6.3172,0;1.113,5.8208,0;2.4775,5.4491,0;1.6093,4.9527,0;2.9738,4.5809,0;2.1057,4.0846,0;3.4702,3.7128,0;2.602,3.2165,0;
Duplicates	ChEBI188729_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188729_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188729_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188729_s0_t0.sdf