CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188304_m2_s0_p7 (102655)

Formula C₁₉H₂₃N₂O₃S

MW 359.46

InChIKey HNXJRKQNTGIDDU-QQLRAGQQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 1.4943

PSA 91.68

MR 104.012

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.60398

PM7_Total_Energy_ev -4072.59849

PM7_Electronic_Energy_ev -33424.30622

PM7_Dipole_Debye 17.20373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.883

PM7_LUMO_Energy_ev -3.613

PM7_COSMO_Area_square_ang 359.62

PM7_COSMO_Volue_cubic_ang 430.26

PM7_Electron_Affinity_ev 3.613

PM7_Ionization_Energy_ev 10.883

PM7_Energy_Gap_ev 7.27

PM7_Global_Hardness_ev 3.635

PM7_Global_Softness_ev 0.2751031636863824

PM7_Chemical_Potential_ev -7.248

PM7_Electronigativity_ev 7.248

PM7_Back_Donation_Energy_ev -0.90875

PM7_Electrophilicity_ev 7.226066574965612

OPENEYE_Name 2-[(2~{R},3~{S})-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-methyl-ammonium

SMILES c1ccc2c(c1)N(C(=O)C(C(S2)c3ccc(cc3)OC)O)CC[NH2+]C

Canonical_SMILES C[NH2+]CCN1C(=O)[C@H](O)[C@H](Sc2c1cccc2)c1ccc(cc1)OC

InChI 1/C19H22N2O3S/c1-20-11-12-21-15-5-3-4-6-16(15)25-18(17(22)19(21)23)13-7-9-14(24-2)10-8-13/h3-10,17-18,20,22H,11-12H2,1-2H3/p+1/fC19H23N2O3S/h20H/q+1

InChI_3D 1S/C19H22N2O3S/c1-20-11-12-21-15-5-3-4-6-16(15)25-18(17(22)19(21)23)13-7-9-14(24-2)10-8-13/h3-10,17-18,20,22H,11-12H2,1-2H3/p+1/t17-,18-/m1/s1

AuxInfo 1/1/N:16,17,1,2,5,8,3,4,6,7,19,18,9,11,10,12,15,14,13,21,20,23,22,24,25/E:(7,8)(9,10)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;;s9;s13s14;;;;s18;s10s13s18;s16s19;d13;s15;s11s17;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;s23;s21;/rC:3.9567,-.5076,0;3.9596,.4979,0;1.3049,2.414,0;-.4301,2.4128,0;3.0837,-1.0052,0;1.3042,3.4192,0;-.4308,3.418,0;3.0895,1.006,0;.4377,1.9159,0;2.2192,-.5026,0;.4364,3.9263,0;2.222,.5029,0;.436,-.9143,0;.4384,.9159,0;;2.3203,-5.0345,0;1.3014,5.4269,0;1.6481,-2.1108,0;1.8722,-3.0854,0;1.4241,-1.1362,0;2.0962,-4.0599,0;-.1876,-1.696,0;-1.3685,1.0907,0;.4357,4.9263,0;1.429,1.1418,0;4.3887,-.7594,0;4.3936,.7462,0;1.7377,2.1636,0;-.8626,2.1619,0;3.0816,-1.5052,0;1.7378,3.6682,0;-.8647,3.6665,0;3.0903,1.506,0;-.0492,1.0264,0;-.3915,-.3111,0;2.8076,-4.9225,0;2.4323,-5.5218,0;1.833,-5.1465,0;1.5517,4.994,0;1.0511,5.8597,0;1.7343,5.6772,0;1.1609,-2.2228,0;2.1354,-1.9988,0;2.3595,-2.9733,0;1.3849,-3.1974,0;1.6089,-4.172,0;-1.8339,.9079,0;2.5835,-3.9479,0;

Duplicates ChEBI188304_m2_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188304_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188304_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188304_m2_s0_p7.sdf

Formula	C₁₉H₂₃N₂O₃S
MW	359.46
InChIKey	HNXJRKQNTGIDDU-QQLRAGQQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	1.4943
PSA	91.68
MR	104.012
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.60398
PM7_Total_Energy_ev	-4072.59849
PM7_Electronic_Energy_ev	-33424.30622
PM7_Dipole_Debye	17.20373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.883
PM7_LUMO_Energy_ev	-3.613
PM7_COSMO_Area_square_ang	359.62
PM7_COSMO_Volue_cubic_ang	430.26
PM7_Electron_Affinity_ev	3.613
PM7_Ionization_Energy_ev	10.883
PM7_Energy_Gap_ev	7.27
PM7_Global_Hardness_ev	3.635
PM7_Global_Softness_ev	0.2751031636863824
PM7_Chemical_Potential_ev	-7.248
PM7_Electronigativity_ev	7.248
PM7_Back_Donation_Energy_ev	-0.90875
PM7_Electrophilicity_ev	7.226066574965612
OPENEYE_Name	2-[(2~{R},3~{S})-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-methyl-ammonium
SMILES	c1ccc2c(c1)N(C(=O)C(C(S2)c3ccc(cc3)OC)O)CC[NH2+]C
Canonical_SMILES	C[NH2+]CCN1C(=O)[C@H](O)[C@H](Sc2c1cccc2)c1ccc(cc1)OC
InChI	1/C19H22N2O3S/c1-20-11-12-21-15-5-3-4-6-16(15)25-18(17(22)19(21)23)13-7-9-14(24-2)10-8-13/h3-10,17-18,20,22H,11-12H2,1-2H3/p+1/fC19H23N2O3S/h20H/q+1
InChI_3D	1S/C19H22N2O3S/c1-20-11-12-21-15-5-3-4-6-16(15)25-18(17(22)19(21)23)13-7-9-14(24-2)10-8-13/h3-10,17-18,20,22H,11-12H2,1-2H3/p+1/t17-,18-/m1/s1
AuxInfo	1/1/N:16,17,1,2,5,8,3,4,6,7,19,18,9,11,10,12,15,14,13,21,20,23,22,24,25/E:(7,8)(9,10)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;;s9;s13s14;;;;s18;s10s13s18;s16s19;d13;s15;s11s17;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;s23;s21;/rC:3.9567,-.5076,0;3.9596,.4979,0;1.3049,2.414,0;-.4301,2.4128,0;3.0837,-1.0052,0;1.3042,3.4192,0;-.4308,3.418,0;3.0895,1.006,0;.4377,1.9159,0;2.2192,-.5026,0;.4364,3.9263,0;2.222,.5029,0;.436,-.9143,0;.4384,.9159,0;;2.3203,-5.0345,0;1.3014,5.4269,0;1.6481,-2.1108,0;1.8722,-3.0854,0;1.4241,-1.1362,0;2.0962,-4.0599,0;-.1876,-1.696,0;-1.3685,1.0907,0;.4357,4.9263,0;1.429,1.1418,0;4.3887,-.7594,0;4.3936,.7462,0;1.7377,2.1636,0;-.8626,2.1619,0;3.0816,-1.5052,0;1.7378,3.6682,0;-.8647,3.6665,0;3.0903,1.506,0;-.0492,1.0264,0;-.3915,-.3111,0;2.8076,-4.9225,0;2.4323,-5.5218,0;1.833,-5.1465,0;1.5517,4.994,0;1.0511,5.8597,0;1.7343,5.6772,0;1.1609,-2.2228,0;2.1354,-1.9988,0;2.3595,-2.9733,0;1.3849,-3.1974,0;1.6089,-4.172,0;-1.8339,.9079,0;2.5835,-3.9479,0;
Duplicates	ChEBI188304_m2_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188304_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188304_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188304_m2_s0_p7.sdf