CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106395_s0_p0 (6731)

Formula C₃₁H₄₄N₄O₅S

MW 584.77

InChIKey ASHJGVAKJNCVRA-VKWYFJFMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 87

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.33

logP 6.9058

PSA 162.03

MR 166.954

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.34362

PM7_Total_Energy_ev -6800.85666

PM7_Electronic_Energy_ev -80201.30839

PM7_Dipole_Debye 5.87298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.417

PM7_LUMO_Energy_ev -0.466

PM7_COSMO_Area_square_ang 495.21

PM7_COSMO_Volue_cubic_ang 736.13

PM7_Electron_Affinity_ev 0.466

PM7_Ionization_Energy_ev 9.417

PM7_Energy_Gap_ev 8.951

PM7_Global_Hardness_ev 4.4755

PM7_Global_Softness_ev 0.22343872193051056

PM7_Chemical_Potential_ev -4.9415

PM7_Electronigativity_ev 4.9415

PM7_Back_Donation_Energy_ev -1.118875

PM7_Electrophilicity_ev 2.728010529549771

OPENEYE_Name (2~{S})-1-[(2~{R})-3-(3-carbamimidoylphenyl)-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propanoyl]piperidine-2-carboxylic acid

SMILES c1cc(cc(c1)CC(C(=O)N2CCCCC2C(=O)O)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)C(=N)N

Canonical_SMILES CC(c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](C(=O)N1CCCC[C@H]1C(=O)O)Cc1cccc(c1)C(=N)N)C

InChI 1/C31H44N4O5S/c1-18(2)23-16-24(19(3)4)28(25(17-23)20(5)6)41(39,40)34-26(15-21-10-9-11-22(14-21)29(32)33)30(36)35-13-8-7-12-27(35)31(37)38/h9-11,14,16-20,26-27,34H,7-8,12-13,15H2,1-6H3,(H3,32,33)(H,37,38)/f/h32,37H,33H2

InChI_3D 1S/C31H44N4O5S/c1-18(2)23-16-24(19(3)4)28(25(17-23)20(5)6)41(39,40)34-26(15-21-10-9-11-22(14-21)29(32)33)30(36)35-13-8-7-12-27(35)31(37)38/h9-11,14,16-20,26-27,34H,7-8,12-13,15H2,1-6H3,(H3,32,33)(H,37,38)/t26-,27+/m1/s1

AuxInfo 1/1/N:21,22,23,24,25,26,16,17,1,3,2,18,19,4,27,5,6,28,29,30,8,7,9,10,11,31,20,12,13,15,14,32,34,35,33,37,36,40,38,39,41/E:(1,2)(3,4,5,6)(16,17)(19,20)(24,25)(32,33)(37,38)(39,40)/F:21,22,23,24,25,26,16,17,1,3,2,18,19,4,27,5,6,28,29,30,8,7,9,10,11,31,20,12,13,15,14,32,34,35,33,37,40,36,38,39,41/E:(1,2)(3,4,5,6)(16,17)(19,20)(24,25)(39,40)/CRV:41.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;;s16;s16;s17;s14s18;;;;;;;s8;s9s21s22;s10s23s24;s11s25s26;s15s27;w13;s15s19s20;s13;s31;d14;d15;;;s14;s12s35d38d39;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;s30;s31;s32;s34;s34;s35;s40;/rC:3.4745,6.0181,0;4.3391,5.5156,0;2.604,5.5155,0;3.4715,4.013,0;-3.8969,3.5089,0;-3.8969,5.2439,0;4.342,4.5156,0;2.5981,4.5104,0;-4.3944,4.3764,0;-2.8917,3.5089,0;-2.8917,5.2439,0;-2.384,4.3764,0;5.2088,4.0168,0;2.5903,1.1954,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.1444,5.3764,0;-6.1444,3.3764,0;-1.5267,3.1389,0;-3.2617,2.144,0;-3.2617,6.6089,0;-1.8968,6.9789,0;1.7321,4.0104,0;-6.1444,4.3764,0;-2.3942,2.6414,0;-2.3942,6.1114,0;.866,3.5104,0;6.0741,4.5181,0;0,2.0104,0;5.2102,3.0168,0;.366,4.3764,0;2.9305,.2551,0;-.866,3.5104,0;-.634,3.3764,0;-.634,5.3764,0;3.2346,1.9602,0;-.634,4.3764,0;3.4753,6.5181,0;4.7721,5.7656,0;2.1717,5.7668,0;3.473,3.513,0;-4.1475,3.0763,0;-4.1475,5.6766,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-5.6444,5.3764,0;-6.6444,5.3764,0;-6.1444,5.8764,0;-6.6444,3.3764,0;-5.6444,3.3764,0;-6.1444,2.8764,0;-1.7755,3.5726,0;-1.278,2.7051,0;-1.093,3.3876,0;-3.013,1.7102,0;-3.5105,2.5777,0;-3.6955,1.8953,0;-3.013,7.0426,0;-3.5105,6.1751,0;-3.6955,6.8576,0;-2.3305,7.2276,0;-1.463,6.7302,0;-1.6481,7.4127,0;1.9821,3.5774,0;1.4821,4.4434,0;-6.6444,4.3764,0;-2.1455,2.2077,0;-1.9605,5.8627,0;1.116,3.0774,0;6.5075,4.2687,0;4.7776,2.7662,0;5.6436,2.7675,0;.616,4.8094,0;3.0645,2.4304,0;

Duplicates CHEMBL106395_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106395_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106395_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106395_s0_p0.sdf

Formula	C₃₁H₄₄N₄O₅S
MW	584.77
InChIKey	ASHJGVAKJNCVRA-VKWYFJFMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	87
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.33
logP	6.9058
PSA	162.03
MR	166.954
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.34362
PM7_Total_Energy_ev	-6800.85666
PM7_Electronic_Energy_ev	-80201.30839
PM7_Dipole_Debye	5.87298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.417
PM7_LUMO_Energy_ev	-0.466
PM7_COSMO_Area_square_ang	495.21
PM7_COSMO_Volue_cubic_ang	736.13
PM7_Electron_Affinity_ev	0.466
PM7_Ionization_Energy_ev	9.417
PM7_Energy_Gap_ev	8.951
PM7_Global_Hardness_ev	4.4755
PM7_Global_Softness_ev	0.22343872193051056
PM7_Chemical_Potential_ev	-4.9415
PM7_Electronigativity_ev	4.9415
PM7_Back_Donation_Energy_ev	-1.118875
PM7_Electrophilicity_ev	2.728010529549771
OPENEYE_Name	(2~{S})-1-[(2~{R})-3-(3-carbamimidoylphenyl)-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propanoyl]piperidine-2-carboxylic acid
SMILES	c1cc(cc(c1)CC(C(=O)N2CCCCC2C(=O)O)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)C(=N)N
Canonical_SMILES	CC(c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](C(=O)N1CCCC[C@H]1C(=O)O)Cc1cccc(c1)C(=N)N)C
InChI	1/C31H44N4O5S/c1-18(2)23-16-24(19(3)4)28(25(17-23)20(5)6)41(39,40)34-26(15-21-10-9-11-22(14-21)29(32)33)30(36)35-13-8-7-12-27(35)31(37)38/h9-11,14,16-20,26-27,34H,7-8,12-13,15H2,1-6H3,(H3,32,33)(H,37,38)/f/h32,37H,33H2
InChI_3D	1S/C31H44N4O5S/c1-18(2)23-16-24(19(3)4)28(25(17-23)20(5)6)41(39,40)34-26(15-21-10-9-11-22(14-21)29(32)33)30(36)35-13-8-7-12-27(35)31(37)38/h9-11,14,16-20,26-27,34H,7-8,12-13,15H2,1-6H3,(H3,32,33)(H,37,38)/t26-,27+/m1/s1
AuxInfo	1/1/N:21,22,23,24,25,26,16,17,1,3,2,18,19,4,27,5,6,28,29,30,8,7,9,10,11,31,20,12,13,15,14,32,34,35,33,37,36,40,38,39,41/E:(1,2)(3,4,5,6)(16,17)(19,20)(24,25)(32,33)(37,38)(39,40)/F:21,22,23,24,25,26,16,17,1,3,2,18,19,4,27,5,6,28,29,30,8,7,9,10,11,31,20,12,13,15,14,32,34,35,33,37,40,36,38,39,41/E:(1,2)(3,4,5,6)(16,17)(19,20)(24,25)(39,40)/CRV:41.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;;s16;s16;s17;s14s18;;;;;;;s8;s9s21s22;s10s23s24;s11s25s26;s15s27;w13;s15s19s20;s13;s31;d14;d15;;;s14;s12s35d38d39;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;s30;s31;s32;s34;s34;s35;s40;/rC:3.4745,6.0181,0;4.3391,5.5156,0;2.604,5.5155,0;3.4715,4.013,0;-3.8969,3.5089,0;-3.8969,5.2439,0;4.342,4.5156,0;2.5981,4.5104,0;-4.3944,4.3764,0;-2.8917,3.5089,0;-2.8917,5.2439,0;-2.384,4.3764,0;5.2088,4.0168,0;2.5903,1.1954,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.1444,5.3764,0;-6.1444,3.3764,0;-1.5267,3.1389,0;-3.2617,2.144,0;-3.2617,6.6089,0;-1.8968,6.9789,0;1.7321,4.0104,0;-6.1444,4.3764,0;-2.3942,2.6414,0;-2.3942,6.1114,0;.866,3.5104,0;6.0741,4.5181,0;0,2.0104,0;5.2102,3.0168,0;.366,4.3764,0;2.9305,.2551,0;-.866,3.5104,0;-.634,3.3764,0;-.634,5.3764,0;3.2346,1.9602,0;-.634,4.3764,0;3.4753,6.5181,0;4.7721,5.7656,0;2.1717,5.7668,0;3.473,3.513,0;-4.1475,3.0763,0;-4.1475,5.6766,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-5.6444,5.3764,0;-6.6444,5.3764,0;-6.1444,5.8764,0;-6.6444,3.3764,0;-5.6444,3.3764,0;-6.1444,2.8764,0;-1.7755,3.5726,0;-1.278,2.7051,0;-1.093,3.3876,0;-3.013,1.7102,0;-3.5105,2.5777,0;-3.6955,1.8953,0;-3.013,7.0426,0;-3.5105,6.1751,0;-3.6955,6.8576,0;-2.3305,7.2276,0;-1.463,6.7302,0;-1.6481,7.4127,0;1.9821,3.5774,0;1.4821,4.4434,0;-6.6444,4.3764,0;-2.1455,2.2077,0;-1.9605,5.8627,0;1.116,3.0774,0;6.5075,4.2687,0;4.7776,2.7662,0;5.6436,2.7675,0;.616,4.8094,0;3.0645,2.4304,0;
Duplicates	CHEMBL106395_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106395_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106395_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106395_s0_p0.sdf