CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189401 (103638)

Formula C₂₀H₃₀N₂O₃S

MW 378.53

InChIKey QWUTUNXLHRHEEY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 4.0736

PSA 67.76

MR 109.013

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.72401

PM7_Total_Energy_ev -4297.41301

PM7_Electronic_Energy_ev -37527.5006

PM7_Dipole_Debye 9.07004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.527

PM7_LUMO_Energy_ev 0.138

PM7_COSMO_Area_square_ang 383.01

PM7_COSMO_Volue_cubic_ang 454.88

PM7_Electron_Affinity_ev -0.138

PM7_Ionization_Energy_ev 8.527

PM7_Energy_Gap_ev 8.665

PM7_Global_Hardness_ev 4.3325

PM7_Global_Softness_ev 0.2308136180034622

PM7_Chemical_Potential_ev -4.1945

PM7_Electronigativity_ev 4.1945

PM7_Back_Donation_Energy_ev -1.083125

PM7_Electrophilicity_ev 2.030447807270629

OPENEYE_Name (1~{R},9~{R},11~{R})-5-cyclohexyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one

SMILES c1cc2n(c(=O)c1C3CCCCC3)CC4CC2CN(C4)S(=O)(=O)CCC

Canonical_SMILES CCCS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)c(cc1)C1CCCCC1

InChI 1/C20H30N2O3S/c1-2-10-26(24,25)21-12-15-11-17(14-21)19-9-8-18(20(23)22(19)13-15)16-6-4-3-5-7-16/h8-9,15-17H,2-7,10-14H2,1H3

InChI_3D 1S/C20H30N2O3S/c1-2-10-26(24,25)21-12-15-11-17(14-21)19-9-8-18(20(23)22(19)13-15)16-6-4-3-5-7-16/h8-9,15-17H,2-7,10-14H2,1H3/t15-,17+/m0/s1

AuxInfo 1/0/N:18,19,6,7,8,9,10,1,2,20,11,14,13,12,17,15,16,3,4,5,22,21,23,24,25,26/E:(4,5)(6,7)(24,25)/CRV:26.6/rA:56cCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;;s6;s6;s7;s8;;;;;s3s9s10;s4s11s12;s11s13s14;;s18;s19;s4s5s13;s12s14;d5;;;s20s22d24d25;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;/rC:.5157,-.889,0;1.5455,-.8888,0;;2.0517,.0022,0;.514,.889,0;-3.2866,-1.2976,0;-2.3469,-1.6399,0;-3.4657,-.3138,0;-1.5786,-.9917,0;-2.6974,.3344,0;3.5672,.8861,0;4.0723,-.0006,0;2.0411,1.7728,0;4.0723,1.7632,0;-1.75,-.0013,0;3.0724,.0093,0;3.0619,1.7728,0;8.5856,.873,0;7.5856,.8744,0;6.5856,.8757,0;1.536,.8911,0;4.5856,.8785,0;.0134,1.7547,0;5.5842,-.1229,0;5.587,1.8771,0;5.5856,.8771,0;.2662,-1.3223,0;1.797,-1.3209,0;-3.7866,-1.2995,0;-3.3726,-1.7902,0;-2.5966,-2.0731,0;-1.9634,-1.9606,0;-3.7173,.1183,0;-3.9348,-.487,0;-1.3283,-1.4245,0;-1.1086,-.8213,0;-2.4503,.7691,0;-3.082,.654,0;3.9504,1.2073,0;3.9517,.5665,0;4.541,-.1747,0;3.9814,-.4923,0;1.5709,1.9428,0;2.1274,2.2653,0;3.9882,2.2561,0;4.5424,1.9334,0;-1.6655,.4915,0;3.0717,-.4907,0;3.0643,2.2728,0;8.5863,1.373,0;8.5849,.373,0;9.0856,.8723,0;7.5849,.3744,0;7.5863,1.3744,0;6.5849,.3757,0;6.5863,1.3757,0;

Duplicates ChEBI189401

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189401.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189401.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189401.sdf

Formula	C₂₀H₃₀N₂O₃S
MW	378.53
InChIKey	QWUTUNXLHRHEEY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	4.0736
PSA	67.76
MR	109.013
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.72401
PM7_Total_Energy_ev	-4297.41301
PM7_Electronic_Energy_ev	-37527.5006
PM7_Dipole_Debye	9.07004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.527
PM7_LUMO_Energy_ev	0.138
PM7_COSMO_Area_square_ang	383.01
PM7_COSMO_Volue_cubic_ang	454.88
PM7_Electron_Affinity_ev	-0.138
PM7_Ionization_Energy_ev	8.527
PM7_Energy_Gap_ev	8.665
PM7_Global_Hardness_ev	4.3325
PM7_Global_Softness_ev	0.2308136180034622
PM7_Chemical_Potential_ev	-4.1945
PM7_Electronigativity_ev	4.1945
PM7_Back_Donation_Energy_ev	-1.083125
PM7_Electrophilicity_ev	2.030447807270629
OPENEYE_Name	(1~{R},9~{R},11~{R})-5-cyclohexyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
SMILES	c1cc2n(c(=O)c1C3CCCCC3)CC4CC2CN(C4)S(=O)(=O)CCC
Canonical_SMILES	CCCS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)c(cc1)C1CCCCC1
InChI	1/C20H30N2O3S/c1-2-10-26(24,25)21-12-15-11-17(14-21)19-9-8-18(20(23)22(19)13-15)16-6-4-3-5-7-16/h8-9,15-17H,2-7,10-14H2,1H3
InChI_3D	1S/C20H30N2O3S/c1-2-10-26(24,25)21-12-15-11-17(14-21)19-9-8-18(20(23)22(19)13-15)16-6-4-3-5-7-16/h8-9,15-17H,2-7,10-14H2,1H3/t15-,17+/m0/s1
AuxInfo	1/0/N:18,19,6,7,8,9,10,1,2,20,11,14,13,12,17,15,16,3,4,5,22,21,23,24,25,26/E:(4,5)(6,7)(24,25)/CRV:26.6/rA:56cCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;;s6;s6;s7;s8;;;;;s3s9s10;s4s11s12;s11s13s14;;s18;s19;s4s5s13;s12s14;d5;;;s20s22d24d25;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;/rC:.5157,-.889,0;1.5455,-.8888,0;;2.0517,.0022,0;.514,.889,0;-3.2866,-1.2976,0;-2.3469,-1.6399,0;-3.4657,-.3138,0;-1.5786,-.9917,0;-2.6974,.3344,0;3.5672,.8861,0;4.0723,-.0006,0;2.0411,1.7728,0;4.0723,1.7632,0;-1.75,-.0013,0;3.0724,.0093,0;3.0619,1.7728,0;8.5856,.873,0;7.5856,.8744,0;6.5856,.8757,0;1.536,.8911,0;4.5856,.8785,0;.0134,1.7547,0;5.5842,-.1229,0;5.587,1.8771,0;5.5856,.8771,0;.2662,-1.3223,0;1.797,-1.3209,0;-3.7866,-1.2995,0;-3.3726,-1.7902,0;-2.5966,-2.0731,0;-1.9634,-1.9606,0;-3.7173,.1183,0;-3.9348,-.487,0;-1.3283,-1.4245,0;-1.1086,-.8213,0;-2.4503,.7691,0;-3.082,.654,0;3.9504,1.2073,0;3.9517,.5665,0;4.541,-.1747,0;3.9814,-.4923,0;1.5709,1.9428,0;2.1274,2.2653,0;3.9882,2.2561,0;4.5424,1.9334,0;-1.6655,.4915,0;3.0717,-.4907,0;3.0643,2.2728,0;8.5863,1.373,0;8.5849,.373,0;9.0856,.8723,0;7.5849,.3744,0;7.5863,1.3744,0;6.5849,.3757,0;6.5863,1.3757,0;
Duplicates	ChEBI189401
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189401.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189401.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189401.sdf