CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185537_s0_p0 (100160)

Formula C₃₀H₃₉N₃O₁₃S

MW 681.71

InChIKey SFIKZZCPVYVTQP-SQAWYNPGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 47

Number_Rings 2

Number_Bonds 87

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 16

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -5.64

logP 1.718

PSA 311.57

MR 169.017

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -547.909

PM7_Total_Energy_ev -8787.51899

PM7_Electronic_Energy_ev -94234.74858

PM7_Dipole_Debye 3.45444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.406

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 592.91

PM7_COSMO_Volue_cubic_ang 781.66

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 8.406

PM7_Energy_Gap_ev 7.873

PM7_Global_Hardness_ev 3.9365

PM7_Global_Softness_ev 0.2540327702273593

PM7_Chemical_Potential_ev -4.4695

PM7_Electronigativity_ev 4.4695

PM7_Back_Donation_Energy_ev -0.984125

PM7_Electrophilicity_ev 2.53733395783056

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(2~{S})-3-[3-[2-(2,4-dihydroxyphenyl)-2-oxo-ethyl]-4,6-dihydroxy-2-methoxy-phenyl]-2-hydroxy-1,1-dimethyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1cc(cc(c1C(=O)Cc2c(cc(c(c2OC)CC(C(C)(C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)O)O)O)O

Canonical_SMILES COc1c(C[C@@H](C(SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)(C)C)O)c(O)cc(c1CC(=O)c1ccc(cc1O)O)O

InChI 1/C30H39N3O13S/c1-30(2,47-13-19(28(43)32-12-26(41)42)33-25(40)7-6-18(31)29(44)45)24(39)10-17-23(38)11-22(37)16(27(17)46-3)9-21(36)15-5-4-14(34)8-20(15)35/h4-5,8,11,18-19,24,34-35,37-39H,6-7,9-10,12-13,31H2,1-3H3,(H,32,43)(H,33,40)(H,41,42)(H,44,45)/f/h32-33,41,44H

InChI_3D 1S/C30H39N3O13S/c1-30(2,47-13-19(28(43)32-12-26(41)42)33-25(40)7-6-18(31)29(44)45)24(39)10-17-23(38)11-22(37)16(27(17)46-3)9-21(36)15-5-4-14(34)8-20(15)35/h4-5,8,11,18-19,24,34-35,37-39H,6-7,9-10,12-13,31H2,1-3H3,(H,32,43)(H,33,40)(H,41,42)(H,44,45)/t18-,19-,24+/m1/s1

AuxInfo 1/1/N:18,19,20,2,1,25,23,3,21,22,4,24,26,8,5,6,7,28,27,9,13,10,11,29,14,16,12,15,17,30,31,32,33,39,40,34,41,42,45,35,37,43,36,38,44,46,47/E:(1,2)(41,42)(44,45)/F:18,19,20,2,1,25,23,3,21,22,4,24,26,8,5,6,7,28,27,9,13,10,11,29,14,16,12,15,17,30,31,32,33,39,40,34,41,42,45,35,43,37,36,44,38,46,47/E:(1,2)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s2d3;s3d5;d4s6;s4d7;d6s7;s5;;;;;;;;s6s13;s7;s14;s16;s23;;s15s26;s17s25;s22;s18s19s29;s28;s15s24;s14s27;d13;d14;d15;d16;d17;s8;s9;s10;s11;s16;s17;s29;s12s20;s26s30;s1;s2;s3;s4;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s31;s31;s32;s33;s39;s40;s41;s42;s43;s44;s45;/rC:-.8675,.4975,0;;.8675,1.5027,0;-4.3227,-.5128,0;-.8675,1.5027,0;-3.4641,.995,0;-5.1991,.9848,0;.8675,.4975,0;0,2.0104,0;-3.4582,-.0101,0;-5.1931,-.0204,0;-4.3346,1.4976,0;-1.735,2.0001,0;-8.408,-1.6418,0;-10.1577,.3428,0;-12.7601,.8198,0;-4.9263,-3.611,0;-7.318,3.3322,0;-8.6807,2.9541,0;-3.4818,3.7527,0;-2.5995,1.4976,0;-6.0695,1.4771,0;-7.5376,-2.1341,0;-11.8897,.3275,0;-6.6672,-2.6264,0;-8.7949,.7209,0;-9.2873,-.1495,0;-5.7967,-3.1187,0;-6.9399,1.9694,0;-7.8103,2.4617,0;-5.3044,-2.2483,0;-11.0192,-.1648,0;-8.4168,-.6418,0;-1.7379,3.0001,0;-9.2696,-2.1494,0;-10.1665,1.3428,0;-12.7689,1.8197,0;-4.0648,-3.1034,0;1.7328,-.0038,0;0,3.0104,0;-2.5899,-.5063,0;-6.0555,-.5267,0;-13.6216,.3121,0;-4.9175,-4.611,0;-6.4476,2.8398,0;-4.3449,3.2476,0;-8.3026,1.5913,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-4.3198,-1.0127,0;-6.8828,3.086,0;-7.7532,3.5783,0;-7.0718,3.7674,0;-8.4346,3.3893,0;-8.9269,2.5188,0;-9.1159,3.2002,0;-3.2293,3.3212,0;-3.7344,4.1842,0;-3.0503,4.0052,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-5.8233,1.9123,0;-6.3156,1.0419,0;-7.7837,-2.5693,0;-7.2914,-1.6989,0;-11.6435,.7627,0;-12.1358,-.1077,0;-6.9133,-3.0616,0;-6.421,-2.1912,0;-8.3597,.4748,0;-9.2301,.9671,0;-9.5334,-.5847,0;-6.0429,-3.5539,0;-7.1861,1.5342,0;-4.8044,-2.2439,0;-5.5582,-1.8175,0;-11.0148,-.6648,0;-7.9861,-.388,0;2.1662,.2456,0;.433,3.2604,0;-2.5877,-1.0063,0;-6.4903,-.2799,0;-14.0568,.5583,0;-4.4823,-4.8572,0;-5.9476,2.8443,0;

Duplicates ChEBI185537_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185537_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185537_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185537_s0_p0.sdf

Formula	C₃₀H₃₉N₃O₁₃S
MW	681.71
InChIKey	SFIKZZCPVYVTQP-SQAWYNPGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	47
Number_Rings	2
Number_Bonds	87
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	16
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-5.64
logP	1.718
PSA	311.57
MR	169.017
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-547.909
PM7_Total_Energy_ev	-8787.51899
PM7_Electronic_Energy_ev	-94234.74858
PM7_Dipole_Debye	3.45444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.406
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	592.91
PM7_COSMO_Volue_cubic_ang	781.66
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	8.406
PM7_Energy_Gap_ev	7.873
PM7_Global_Hardness_ev	3.9365
PM7_Global_Softness_ev	0.2540327702273593
PM7_Chemical_Potential_ev	-4.4695
PM7_Electronigativity_ev	4.4695
PM7_Back_Donation_Energy_ev	-0.984125
PM7_Electrophilicity_ev	2.53733395783056
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(2~{S})-3-[3-[2-(2,4-dihydroxyphenyl)-2-oxo-ethyl]-4,6-dihydroxy-2-methoxy-phenyl]-2-hydroxy-1,1-dimethyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc(cc(c1C(=O)Cc2c(cc(c(c2OC)CC(C(C)(C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)O)O)O)O
Canonical_SMILES	COc1c(C[C@@H](C(SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)(C)C)O)c(O)cc(c1CC(=O)c1ccc(cc1O)O)O
InChI	1/C30H39N3O13S/c1-30(2,47-13-19(28(43)32-12-26(41)42)33-25(40)7-6-18(31)29(44)45)24(39)10-17-23(38)11-22(37)16(27(17)46-3)9-21(36)15-5-4-14(34)8-20(15)35/h4-5,8,11,18-19,24,34-35,37-39H,6-7,9-10,12-13,31H2,1-3H3,(H,32,43)(H,33,40)(H,41,42)(H,44,45)/f/h32-33,41,44H
InChI_3D	1S/C30H39N3O13S/c1-30(2,47-13-19(28(43)32-12-26(41)42)33-25(40)7-6-18(31)29(44)45)24(39)10-17-23(38)11-22(37)16(27(17)46-3)9-21(36)15-5-4-14(34)8-20(15)35/h4-5,8,11,18-19,24,34-35,37-39H,6-7,9-10,12-13,31H2,1-3H3,(H,32,43)(H,33,40)(H,41,42)(H,44,45)/t18-,19-,24+/m1/s1
AuxInfo	1/1/N:18,19,20,2,1,25,23,3,21,22,4,24,26,8,5,6,7,28,27,9,13,10,11,29,14,16,12,15,17,30,31,32,33,39,40,34,41,42,45,35,37,43,36,38,44,46,47/E:(1,2)(41,42)(44,45)/F:18,19,20,2,1,25,23,3,21,22,4,24,26,8,5,6,7,28,27,9,13,10,11,29,14,16,12,15,17,30,31,32,33,39,40,34,41,42,45,35,43,37,36,44,38,46,47/E:(1,2)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s2d3;s3d5;d4s6;s4d7;d6s7;s5;;;;;;;;s6s13;s7;s14;s16;s23;;s15s26;s17s25;s22;s18s19s29;s28;s15s24;s14s27;d13;d14;d15;d16;d17;s8;s9;s10;s11;s16;s17;s29;s12s20;s26s30;s1;s2;s3;s4;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s31;s31;s32;s33;s39;s40;s41;s42;s43;s44;s45;/rC:-.8675,.4975,0;;.8675,1.5027,0;-4.3227,-.5128,0;-.8675,1.5027,0;-3.4641,.995,0;-5.1991,.9848,0;.8675,.4975,0;0,2.0104,0;-3.4582,-.0101,0;-5.1931,-.0204,0;-4.3346,1.4976,0;-1.735,2.0001,0;-8.408,-1.6418,0;-10.1577,.3428,0;-12.7601,.8198,0;-4.9263,-3.611,0;-7.318,3.3322,0;-8.6807,2.9541,0;-3.4818,3.7527,0;-2.5995,1.4976,0;-6.0695,1.4771,0;-7.5376,-2.1341,0;-11.8897,.3275,0;-6.6672,-2.6264,0;-8.7949,.7209,0;-9.2873,-.1495,0;-5.7967,-3.1187,0;-6.9399,1.9694,0;-7.8103,2.4617,0;-5.3044,-2.2483,0;-11.0192,-.1648,0;-8.4168,-.6418,0;-1.7379,3.0001,0;-9.2696,-2.1494,0;-10.1665,1.3428,0;-12.7689,1.8197,0;-4.0648,-3.1034,0;1.7328,-.0038,0;0,3.0104,0;-2.5899,-.5063,0;-6.0555,-.5267,0;-13.6216,.3121,0;-4.9175,-4.611,0;-6.4476,2.8398,0;-4.3449,3.2476,0;-8.3026,1.5913,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-4.3198,-1.0127,0;-6.8828,3.086,0;-7.7532,3.5783,0;-7.0718,3.7674,0;-8.4346,3.3893,0;-8.9269,2.5188,0;-9.1159,3.2002,0;-3.2293,3.3212,0;-3.7344,4.1842,0;-3.0503,4.0052,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-5.8233,1.9123,0;-6.3156,1.0419,0;-7.7837,-2.5693,0;-7.2914,-1.6989,0;-11.6435,.7627,0;-12.1358,-.1077,0;-6.9133,-3.0616,0;-6.421,-2.1912,0;-8.3597,.4748,0;-9.2301,.9671,0;-9.5334,-.5847,0;-6.0429,-3.5539,0;-7.1861,1.5342,0;-4.8044,-2.2439,0;-5.5582,-1.8175,0;-11.0148,-.6648,0;-7.9861,-.388,0;2.1662,.2456,0;.433,3.2604,0;-2.5877,-1.0063,0;-6.4903,-.2799,0;-14.0568,.5583,0;-4.4823,-4.8572,0;-5.9476,2.8443,0;
Duplicates	ChEBI185537_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185537_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185537_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185537_s0_p0.sdf