CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107196_p7 (7656)

Formula C₂₈H₄₂N₃O₇S

MW 564.72

InChIKey OCHIAGBEFHFLDL-BZECLBAQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 83

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.98

logP 2.9621

PSA 160.77

MR 154.126

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.95404

PM7_Total_Energy_ev -6803.46424

PM7_Electronic_Energy_ev -77009.21026

PM7_Dipole_Debye 14.63838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.937

PM7_LUMO_Energy_ev -3.985

PM7_COSMO_Area_square_ang 467.51

PM7_COSMO_Volue_cubic_ang 711.63

PM7_Electron_Affinity_ev 3.985

PM7_Ionization_Energy_ev 11.937

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -7.961

PM7_Electronigativity_ev 7.961

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 7.9700101861167

OPENEYE_Name ethyl (2~{S})-3-(4-hydroxyphenyl)-2-[[1-[[(2~{R})-3-methyl-2-(2-morpholin-4-ium-4-ylacetyl)sulfanyl-butanoyl]amino]cyclopentanecarbonyl]amino]propanoate

SMILES c1cc(ccc1CC(C(=O)OCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)C[NH+]3CCOCC3)O

Canonical_SMILES CCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C[NH+]1CCOCC1)Cc1ccc(cc1)O

InChI 1/C28H41N3O7S/c1-4-38-26(35)22(17-20-7-9-21(32)10-8-20)29-27(36)28(11-5-6-12-28)30-25(34)24(19(2)3)39-23(33)18-31-13-15-37-16-14-31/h7-10,19,22,24,32H,4-6,11-18H2,1-3H3,(H,29,36)(H,30,34)/p+1/fC28H42N3O7S/h29-31H/q+1

InChI_3D 1S/C28H41N3O7S/c1-4-38-26(35)22(17-20-7-9-21(32)10-8-20)29-27(36)28(11-5-6-12-28)30-25(34)24(19(2)3)39-23(33)18-31-13-15-37-16-14-31/h7-10,19,22,24,32H,4-6,11-18H2,1-3H3,(H,29,36)(H,30,34)/p+1/t22-,24+/m0/s1

AuxInfo 1/1/N:20,21,22,25,11,12,1,2,3,4,13,14,15,16,17,18,23,24,28,5,6,27,10,26,8,9,7,19,30,31,29,37,35,33,34,32,36,38,39/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;;;s15;s16;s7s13s14;;;;s5;s10;s20;s8;s9s23;s21s22s26;s15s16s24;s7s27;s8s19;d7;d8;d9;d10;s17s18;s6;s9s25;s10s26;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s30;s31;s37;s29;/rC:6.9467,-7.368,0;8.1506,-6.1186,0;7.6705,-8.0655,0;8.8744,-6.8161,0;7.1904,-6.3981,0;8.638,-7.7931,0;4.0858,-5.4895,0;3.0928,-4.5035,0;6.4441,-4.2902,0;2.1516,-2.0308,0;3.8397,-7.764,0;2.8386,-7.7317,0;4.1818,-6.8228,0;2.561,-6.7664,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.3919,-6.2096,0;7.3885,-3.1171,0;1.042,-3.6122,0;.9174,-5.021,0;6.4703,-5.7042,0;1.5095,-1.2642,0;8.1086,-3.811,0;2.4507,-3.7369,0;5.7502,-5.0103,0;1.684,-4.3789,0;.8675,-.4975,0;5.0563,-5.7304,0;2.7498,-5.4429,0;3.8091,-4.5285,0;4.0777,-4.3308,0;6.1675,-3.3292,0;3.1366,-1.8581,0;.8675,1.5129,0;9.3581,-8.487,0;7.4147,-4.5311,0;1.8087,-2.9702,0;6.466,-7.5056,0;8.2703,-5.6332,0;7.5486,-8.5504,0;9.3545,-6.6764,0;3.7711,-8.2592,0;4.325,-7.8843,0;2.3463,-7.8193,0;2.8745,-8.2304,0;4.6315,-7.0414,0;4.4458,-6.3982,0;2.327,-6.3245,0;2.0973,-6.9535,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;7.7354,-2.7571,0;7.0415,-3.4772,0;7.0284,-2.7702,0;.6587,-3.9333,0;1.4253,-3.2912,0;.721,-3.2289,0;.5964,-4.6376,0;1.2384,-5.4043,0;.534,-5.342,0;6.8172,-5.3442,0;6.1233,-6.0642,0;1.8929,-.9431,0;1.1262,-1.5852,0;8.4686,-4.158,0;8.4555,-3.451,0;2.834,-3.4158,0;5.3902,-4.6633,0;2.0051,-4.7622,0;5.1947,-6.2109,0;2.2573,-5.5292,0;9.2376,-8.9723,0;.5465,-.8808,0;

Duplicates CHEMBL107196_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107196_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107196_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107196_p7.sdf

Formula	C₂₈H₄₂N₃O₇S
MW	564.72
InChIKey	OCHIAGBEFHFLDL-BZECLBAQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	83
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.98
logP	2.9621
PSA	160.77
MR	154.126
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.95404
PM7_Total_Energy_ev	-6803.46424
PM7_Electronic_Energy_ev	-77009.21026
PM7_Dipole_Debye	14.63838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.937
PM7_LUMO_Energy_ev	-3.985
PM7_COSMO_Area_square_ang	467.51
PM7_COSMO_Volue_cubic_ang	711.63
PM7_Electron_Affinity_ev	3.985
PM7_Ionization_Energy_ev	11.937
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-7.961
PM7_Electronigativity_ev	7.961
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	7.9700101861167
OPENEYE_Name	ethyl (2~{S})-3-(4-hydroxyphenyl)-2-[[1-[[(2~{R})-3-methyl-2-(2-morpholin-4-ium-4-ylacetyl)sulfanyl-butanoyl]amino]cyclopentanecarbonyl]amino]propanoate
SMILES	c1cc(ccc1CC(C(=O)OCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)C[NH+]3CCOCC3)O
Canonical_SMILES	CCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C[NH+]1CCOCC1)Cc1ccc(cc1)O
InChI	1/C28H41N3O7S/c1-4-38-26(35)22(17-20-7-9-21(32)10-8-20)29-27(36)28(11-5-6-12-28)30-25(34)24(19(2)3)39-23(33)18-31-13-15-37-16-14-31/h7-10,19,22,24,32H,4-6,11-18H2,1-3H3,(H,29,36)(H,30,34)/p+1/fC28H42N3O7S/h29-31H/q+1
InChI_3D	1S/C28H41N3O7S/c1-4-38-26(35)22(17-20-7-9-21(32)10-8-20)29-27(36)28(11-5-6-12-28)30-25(34)24(19(2)3)39-23(33)18-31-13-15-37-16-14-31/h7-10,19,22,24,32H,4-6,11-18H2,1-3H3,(H,29,36)(H,30,34)/p+1/t22-,24+/m0/s1
AuxInfo	1/1/N:20,21,22,25,11,12,1,2,3,4,13,14,15,16,17,18,23,24,28,5,6,27,10,26,8,9,7,19,30,31,29,37,35,33,34,32,36,38,39/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;;;s15;s16;s7s13s14;;;;s5;s10;s20;s8;s9s23;s21s22s26;s15s16s24;s7s27;s8s19;d7;d8;d9;d10;s17s18;s6;s9s25;s10s26;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s30;s31;s37;s29;/rC:6.9467,-7.368,0;8.1506,-6.1186,0;7.6705,-8.0655,0;8.8744,-6.8161,0;7.1904,-6.3981,0;8.638,-7.7931,0;4.0858,-5.4895,0;3.0928,-4.5035,0;6.4441,-4.2902,0;2.1516,-2.0308,0;3.8397,-7.764,0;2.8386,-7.7317,0;4.1818,-6.8228,0;2.561,-6.7664,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.3919,-6.2096,0;7.3885,-3.1171,0;1.042,-3.6122,0;.9174,-5.021,0;6.4703,-5.7042,0;1.5095,-1.2642,0;8.1086,-3.811,0;2.4507,-3.7369,0;5.7502,-5.0103,0;1.684,-4.3789,0;.8675,-.4975,0;5.0563,-5.7304,0;2.7498,-5.4429,0;3.8091,-4.5285,0;4.0777,-4.3308,0;6.1675,-3.3292,0;3.1366,-1.8581,0;.8675,1.5129,0;9.3581,-8.487,0;7.4147,-4.5311,0;1.8087,-2.9702,0;6.466,-7.5056,0;8.2703,-5.6332,0;7.5486,-8.5504,0;9.3545,-6.6764,0;3.7711,-8.2592,0;4.325,-7.8843,0;2.3463,-7.8193,0;2.8745,-8.2304,0;4.6315,-7.0414,0;4.4458,-6.3982,0;2.327,-6.3245,0;2.0973,-6.9535,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;7.7354,-2.7571,0;7.0415,-3.4772,0;7.0284,-2.7702,0;.6587,-3.9333,0;1.4253,-3.2912,0;.721,-3.2289,0;.5964,-4.6376,0;1.2384,-5.4043,0;.534,-5.342,0;6.8172,-5.3442,0;6.1233,-6.0642,0;1.8929,-.9431,0;1.1262,-1.5852,0;8.4686,-4.158,0;8.4555,-3.451,0;2.834,-3.4158,0;5.3902,-4.6633,0;2.0051,-4.7622,0;5.1947,-6.2109,0;2.2573,-5.5292,0;9.2376,-8.9723,0;.5465,-.8808,0;
Duplicates	CHEMBL107196_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107196_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107196_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107196_p7.sdf