CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196029_p7 (2538791)

Formula C₂₇H₃₆N₂O₄S

MW 484.65

InChIKey SUSMEFOATAFQQR-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.95

logP 4.348

PSA 120.48

MR 139.281

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.32725

PM7_Total_Energy_ev -5531.71611

PM7_Electronic_Energy_ev -53226.79674

PM7_Dipole_Debye 21.27914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.704

PM7_LUMO_Energy_ev -1.201

PM7_COSMO_Area_square_ang 504.93

PM7_COSMO_Volue_cubic_ang 612.07

PM7_Electron_Affinity_ev 1.201

PM7_Ionization_Energy_ev 7.704

PM7_Energy_Gap_ev 6.503

PM7_Global_Hardness_ev 3.2515

PM7_Global_Softness_ev 0.30755036137167463

PM7_Chemical_Potential_ev -4.4525

PM7_Electronigativity_ev 4.4525

PM7_Back_Donation_Energy_ev -0.812875

PM7_Electrophilicity_ev 3.0485554743964323

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-5-[[2,6-dimethyl-4-(3-thienyl)phenyl]methylammonio]-3-(1-ethylpropoxy)cyclohexene-1-carboxylate

SMILES c1cscc1c2cc(c(c(c2)C)C[NH2+]C3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)[O-])C

Canonical_SMILES CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH2+]Cc1c(C)cc(cc1C)c1ccsc1)C(=O)O)CC

InChI 1/C27H36N2O4S/c1-6-22(7-2)33-25-13-21(27(31)32)12-24(26(25)29-18(5)30)28-14-23-16(3)10-20(11-17(23)4)19-8-9-34-15-19/h8-11,13,15,22,24-26,28H,6-7,12,14H2,1-5H3,(H,29,30)(H,31,32)/f/h28-29H

InChI_3D 1S/C27H36N2O4S/c1-6-22(7-2)33-25-13-21(27(31)32)12-24(26(25)29-18(5)30)28-14-23-16(3)10-20(11-17(23)4)19-8-9-34-15-19/h8-11,13,15,22,24-26,28H,6-7,12,14H2,1-5H3,(H,29,30)(H,31,32)/p+1/t24-,25+,26+/m0/s1

AuxInfo 1/1/N:22,23,19,20,21,25,26,1,4,2,3,15,11,24,5,8,9,14,6,7,12,27,10,17,16,18,13,29,28,31,30,32,33,34/E:(1,2)(3,4)(6,7)(10,11)(16,17)(31,32)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d5;d2s3s6;s2;d3;d8s9;;d11;s12;;s12;s11;s15;s16s17;s8;s9;s14;;;s10;s22;s23;s25s26;s14s18;s17s24;d13;d14;s13;s16s27;s4s5;s1;s2;s3;s4;s5;s11;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;/rC:;2.5827,-.7035,0;1.1778,-1.7216,0;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.5883,-.8097,0;3.1725,-1.5174,0;1.7677,-2.5356,0;2.768,-2.4376,0;7.3595,-3.1615,0;6.9161,-2.2652,0;7.473,-1.4346,0;5.1813,-6.2661,0;5.9185,-2.1953,0;6.7997,-3.9964,0;5.3587,-3.0301,0;5.7964,-3.9349,0;4.1669,-1.4112,0;1.3571,-3.4474,0;5.2905,-7.2601,0;8.5123,-6.934,0;10.122,-3.2722,0;3.3548,-3.2473,0;8.9147,-6.0186,0;9.7196,-4.1877,0;9.3172,-5.1031,0;5.9875,-5.6745,0;3.9416,-4.0571,0;8.4708,-1.5017,0;4.2658,-5.8636,0;7.0322,-.537,0;8.4017,-4.7007,0;.5008,1.5426,0;-.2944,-.4041,0;2.7859,-.2467,0;.6804,-1.7726,0;-.7821,1.1061,0;1.789,1.1056,0;7.8584,-3.1943,0;5.4614,-1.9927,0;6.0391,-1.71,0;6.682,-4.4824,0;4.9987,-2.6831,0;5.3159,-4.0731,0;4.1137,-.914,0;4.22,-1.9084,0;4.6641,-1.3581,0;1.8131,-3.6527,0;.9012,-3.2421,0;1.1519,-3.9033,0;5.7875,-7.2055,0;4.7935,-7.3147,0;5.3451,-7.7571,0;8.97,-7.1352,0;8.0546,-6.7328,0;8.3111,-7.3917,0;9.6643,-3.071,0;10.5798,-3.4735,0;10.3233,-2.8145,0;2.95,-3.5407,0;3.7597,-2.9539,0;8.457,-5.8174,0;9.3724,-6.2198,0;10.1773,-4.3889,0;9.2619,-3.9865,0;9.7749,-5.3044,0;6.4452,-5.8757,0;3.5368,-4.3505,0;4.2351,-4.4619,0;

Duplicates CHEMBL5196029_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196029_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196029_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196029_p7.sdf

Formula	C₂₇H₃₆N₂O₄S
MW	484.65
InChIKey	SUSMEFOATAFQQR-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.95
logP	4.348
PSA	120.48
MR	139.281
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.32725
PM7_Total_Energy_ev	-5531.71611
PM7_Electronic_Energy_ev	-53226.79674
PM7_Dipole_Debye	21.27914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.704
PM7_LUMO_Energy_ev	-1.201
PM7_COSMO_Area_square_ang	504.93
PM7_COSMO_Volue_cubic_ang	612.07
PM7_Electron_Affinity_ev	1.201
PM7_Ionization_Energy_ev	7.704
PM7_Energy_Gap_ev	6.503
PM7_Global_Hardness_ev	3.2515
PM7_Global_Softness_ev	0.30755036137167463
PM7_Chemical_Potential_ev	-4.4525
PM7_Electronigativity_ev	4.4525
PM7_Back_Donation_Energy_ev	-0.812875
PM7_Electrophilicity_ev	3.0485554743964323
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-[[2,6-dimethyl-4-(3-thienyl)phenyl]methylammonio]-3-(1-ethylpropoxy)cyclohexene-1-carboxylate
SMILES	c1cscc1c2cc(c(c(c2)C)C[NH2+]C3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)[O-])C
Canonical_SMILES	CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH2+]Cc1c(C)cc(cc1C)c1ccsc1)C(=O)O)CC
InChI	1/C27H36N2O4S/c1-6-22(7-2)33-25-13-21(27(31)32)12-24(26(25)29-18(5)30)28-14-23-16(3)10-20(11-17(23)4)19-8-9-34-15-19/h8-11,13,15,22,24-26,28H,6-7,12,14H2,1-5H3,(H,29,30)(H,31,32)/f/h28-29H
InChI_3D	1S/C27H36N2O4S/c1-6-22(7-2)33-25-13-21(27(31)32)12-24(26(25)29-18(5)30)28-14-23-16(3)10-20(11-17(23)4)19-8-9-34-15-19/h8-11,13,15,22,24-26,28H,6-7,12,14H2,1-5H3,(H,29,30)(H,31,32)/p+1/t24-,25+,26+/m0/s1
AuxInfo	1/1/N:22,23,19,20,21,25,26,1,4,2,3,15,11,24,5,8,9,14,6,7,12,27,10,17,16,18,13,29,28,31,30,32,33,34/E:(1,2)(3,4)(6,7)(10,11)(16,17)(31,32)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d5;d2s3s6;s2;d3;d8s9;;d11;s12;;s12;s11;s15;s16s17;s8;s9;s14;;;s10;s22;s23;s25s26;s14s18;s17s24;d13;d14;s13;s16s27;s4s5;s1;s2;s3;s4;s5;s11;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;/rC:;2.5827,-.7035,0;1.1778,-1.7216,0;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.5883,-.8097,0;3.1725,-1.5174,0;1.7677,-2.5356,0;2.768,-2.4376,0;7.3595,-3.1615,0;6.9161,-2.2652,0;7.473,-1.4346,0;5.1813,-6.2661,0;5.9185,-2.1953,0;6.7997,-3.9964,0;5.3587,-3.0301,0;5.7964,-3.9349,0;4.1669,-1.4112,0;1.3571,-3.4474,0;5.2905,-7.2601,0;8.5123,-6.934,0;10.122,-3.2722,0;3.3548,-3.2473,0;8.9147,-6.0186,0;9.7196,-4.1877,0;9.3172,-5.1031,0;5.9875,-5.6745,0;3.9416,-4.0571,0;8.4708,-1.5017,0;4.2658,-5.8636,0;7.0322,-.537,0;8.4017,-4.7007,0;.5008,1.5426,0;-.2944,-.4041,0;2.7859,-.2467,0;.6804,-1.7726,0;-.7821,1.1061,0;1.789,1.1056,0;7.8584,-3.1943,0;5.4614,-1.9927,0;6.0391,-1.71,0;6.682,-4.4824,0;4.9987,-2.6831,0;5.3159,-4.0731,0;4.1137,-.914,0;4.22,-1.9084,0;4.6641,-1.3581,0;1.8131,-3.6527,0;.9012,-3.2421,0;1.1519,-3.9033,0;5.7875,-7.2055,0;4.7935,-7.3147,0;5.3451,-7.7571,0;8.97,-7.1352,0;8.0546,-6.7328,0;8.3111,-7.3917,0;9.6643,-3.071,0;10.5798,-3.4735,0;10.3233,-2.8145,0;2.95,-3.5407,0;3.7597,-2.9539,0;8.457,-5.8174,0;9.3724,-6.2198,0;10.1773,-4.3889,0;9.2619,-3.9865,0;9.7749,-5.3044,0;6.4452,-5.8757,0;3.5368,-4.3505,0;4.2351,-4.4619,0;
Duplicates	CHEMBL5196029_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196029_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196029_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196029_p7.sdf