CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101693_s0_p7 (1821)

Formula C₁₉H₂₉N₂O₄S

MW 381.51

InChIKey QRIYMRKDVRWWCY-IKURYALUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.4831

PSA 111.62

MR 103.495

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.4835

PM7_Total_Energy_ev -4450.56524

PM7_Electronic_Energy_ev -38846.23399

PM7_Dipole_Debye 10.41328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.952

PM7_LUMO_Energy_ev -3.41

PM7_COSMO_Area_square_ang 362.57

PM7_COSMO_Volue_cubic_ang 455.53

PM7_Electron_Affinity_ev 3.41

PM7_Ionization_Energy_ev 11.952

PM7_Energy_Gap_ev 8.542

PM7_Global_Hardness_ev 4.271

PM7_Global_Softness_ev 0.23413720440177943

PM7_Chemical_Potential_ev -7.681

PM7_Electronigativity_ev 7.681

PM7_Back_Donation_Energy_ev -1.06775

PM7_Electrophilicity_ev 6.906785413252166

OPENEYE_Name 1-adamantyl-[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium

SMILES c1cc(c(cc1C(C[NH2+]C23CC4CC(C2)CC(C4)C3)O)NS(=O)(=O)C)O

Canonical_SMILES O[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+][C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C19H28N2O4S/c1-26(24,25)21-16-7-15(2-3-17(16)22)18(23)11-20-19-8-12-4-13(9-19)6-14(5-12)10-19/h2-3,7,12-14,18,20-23H,4-6,8-11H2,1H3/p+1/fC19H29N2O4S/h20H/q+1

InChI_3D 1S/C19H28N2O4S/c1-26(24,25)21-16-7-15(2-3-17(16)22)18(23)11-20-19-8-12-4-13(9-19)6-14(5-12)10-19/h2-3,7,12-14,18,20-23H,4-6,8-11H2,1H3/p+1/t12-,13+,14-,18-,19-/m1/s1

AuxInfo 1/1/N:17,1,2,7,8,9,3,10,11,12,18,13,14,15,4,5,6,19,16,21,20,24,25,22,23,26/E:(4,5,6)(8,9,10)(12,13,14)(24,25)/F:m/E:m/CRV:26.6/rA:55cCCCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;s7s8s10;s7s9s11;s8s9s12;s10s11s12;;;s4s18;s5;s16s18;;;s6;s19;s17s20d22d23;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s19;s20;s21;s24;s25;s21;/rC:1.0443,6.8113,0;1.0705,7.8162,0;2.7788,6.7662,0;1.8986,6.2914,0;2.8049,7.7711,0;1.9509,8.3012,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;6.0475,7.5521,0;1.8466,4.2921,0;1.8726,5.2918,0;4.3451,8.6018,0;1.8206,3.2925,0;5.7212,8.9282,0;4.6715,7.2258,0;1.9769,9.3008,0;2.8723,5.2658,0;5.1963,8.077,0;.6053,6.572,0;.6434,8.0761,0;3.2047,6.5044,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;5.7851,7.1265,0;6.3099,7.9777,0;6.4731,7.2897,0;2.3464,4.2791,0;1.3468,4.3051,0;1.3728,5.3048,0;4.3596,9.1016,0;1.3208,3.3055,0;1.5505,9.562,0;3.1109,4.8264,0;2.3204,3.2795,0;

Duplicates CHEMBL101693_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101693_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101693_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101693_s0_p7.sdf

Formula	C₁₉H₂₉N₂O₄S
MW	381.51
InChIKey	QRIYMRKDVRWWCY-IKURYALUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.4831
PSA	111.62
MR	103.495
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.4835
PM7_Total_Energy_ev	-4450.56524
PM7_Electronic_Energy_ev	-38846.23399
PM7_Dipole_Debye	10.41328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.952
PM7_LUMO_Energy_ev	-3.41
PM7_COSMO_Area_square_ang	362.57
PM7_COSMO_Volue_cubic_ang	455.53
PM7_Electron_Affinity_ev	3.41
PM7_Ionization_Energy_ev	11.952
PM7_Energy_Gap_ev	8.542
PM7_Global_Hardness_ev	4.271
PM7_Global_Softness_ev	0.23413720440177943
PM7_Chemical_Potential_ev	-7.681
PM7_Electronigativity_ev	7.681
PM7_Back_Donation_Energy_ev	-1.06775
PM7_Electrophilicity_ev	6.906785413252166
OPENEYE_Name	1-adamantyl-[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1cc(c(cc1C(C[NH2+]C23CC4CC(C2)CC(C4)C3)O)NS(=O)(=O)C)O
Canonical_SMILES	O[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+][C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C19H28N2O4S/c1-26(24,25)21-16-7-15(2-3-17(16)22)18(23)11-20-19-8-12-4-13(9-19)6-14(5-12)10-19/h2-3,7,12-14,18,20-23H,4-6,8-11H2,1H3/p+1/fC19H29N2O4S/h20H/q+1
InChI_3D	1S/C19H28N2O4S/c1-26(24,25)21-16-7-15(2-3-17(16)22)18(23)11-20-19-8-12-4-13(9-19)6-14(5-12)10-19/h2-3,7,12-14,18,20-23H,4-6,8-11H2,1H3/p+1/t12-,13+,14-,18-,19-/m1/s1
AuxInfo	1/1/N:17,1,2,7,8,9,3,10,11,12,18,13,14,15,4,5,6,19,16,21,20,24,25,22,23,26/E:(4,5,6)(8,9,10)(12,13,14)(24,25)/F:m/E:m/CRV:26.6/rA:55cCCCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;s7s8s10;s7s9s11;s8s9s12;s10s11s12;;;s4s18;s5;s16s18;;;s6;s19;s17s20d22d23;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s19;s20;s21;s24;s25;s21;/rC:1.0443,6.8113,0;1.0705,7.8162,0;2.7788,6.7662,0;1.8986,6.2914,0;2.8049,7.7711,0;1.9509,8.3012,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;6.0475,7.5521,0;1.8466,4.2921,0;1.8726,5.2918,0;4.3451,8.6018,0;1.8206,3.2925,0;5.7212,8.9282,0;4.6715,7.2258,0;1.9769,9.3008,0;2.8723,5.2658,0;5.1963,8.077,0;.6053,6.572,0;.6434,8.0761,0;3.2047,6.5044,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;5.7851,7.1265,0;6.3099,7.9777,0;6.4731,7.2897,0;2.3464,4.2791,0;1.3468,4.3051,0;1.3728,5.3048,0;4.3596,9.1016,0;1.3208,3.3055,0;1.5505,9.562,0;3.1109,4.8264,0;2.3204,3.2795,0;
Duplicates	CHEMBL101693_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101693_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101693_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101693_s0_p7.sdf