CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100420 (446)

Formula C₂₇H₄₅N₃O₆

MW 507.67

InChIKey SXSJADKZRWZXBM-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 82

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.23

logP 2.4051

PSA 128.2

MR 143.15

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.33661

PM7_Total_Energy_ev -6255.3873

PM7_Electronic_Energy_ev -64675.6339

PM7_Dipole_Debye 6.0773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.597

PM7_LUMO_Energy_ev -1.088

PM7_COSMO_Area_square_ang 508.32

PM7_COSMO_Volue_cubic_ang 665.04

PM7_Electron_Affinity_ev 1.088

PM7_Ionization_Energy_ev 9.597

PM7_Energy_Gap_ev 8.509

PM7_Global_Hardness_ev 4.2545

PM7_Global_Softness_ev 0.2350452462098954

PM7_Chemical_Potential_ev -5.3425

PM7_Electronigativity_ev 5.3425

PM7_Back_Donation_Energy_ev -1.063625

PM7_Electrophilicity_ev 3.3543666999647432

OPENEYE_Name (2~{S})-~{N}-[(1~{S},2~{R},3~{S})-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-hexyl]-2-[[(~{E})-4-morpholino-4-oxo-but-2-enoyl]amino]pent-4-enamide

SMILES C=CCC(C(=O)NC(CC1CCCCC1)C(C(CC(C)C)O)O)NC(=O)C=CC(=O)N2CCOCC2

Canonical_SMILES C=CC[C@@H](C(=O)N[C@H]([C@H]([C@H](CC(C)C)O)O)CC1CCCCC1)NC(=O)/C=C/C(=O)N1CCOCC1

InChI 1/C27H45N3O6/c1-4-8-21(28-24(32)11-12-25(33)30-13-15-36-16-14-30)27(35)29-22(18-20-9-6-5-7-10-20)26(34)23(31)17-19(2)3/h4,11-12,19-23,26,31,34H,1,5-10,13-18H2,2-3H3,(H,28,32)(H,29,35)/f/h28-29H

InChI_3D 1S/C27H45N3O6/c1-4-8-21(28-24(32)11-12-25(33)30-13-15-36-16-14-30)27(35)29-22(18-20-9-6-5-7-10-20)26(34)23(31)17-19(2)3/h4,11-12,19-23,26,31,34H,1,5-10,13-18H2,2-3H3,(H,28,32)(H,29,35)/b12-11+/t21-,22-,23-,26+/m0/s1

AuxInfo 1/1/N:1,18,19,4,8,9,10,20,11,12,3,2,13,14,15,16,22,21,24,17,23,25,26,6,5,27,7,29,30,28,35,32,31,36,33,34/E:(2,3)(6,7)(9,10)(13,14)(15,16)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1;s2;s3;;;s8;s8;s9;s10;;;s13;s14;s11s12;;;s4;s17;;s7s20;s18s19s22;s21;s22;s25s26;s5s13s14;s6s23;s7s25;d5;d6;d7;s15s16;s26;s27;s1;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s29;s30;s35;s36;/rC:-1.9985,-3.2655,0;1.7335,-1.9975,0;1.7335,-2.9975,0;-.9985,-3.2655,0;.8675,-1.4975,0;.8675,-3.4975,0;.5015,-5.8635,0;-2.564,-10.8611,0;-1.579,-10.6884,0;-3.2105,-10.0982,0;-1.237,-9.7431,0;-2.8686,-9.1529,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.8801,-8.9706,0;4.4656,-6.4616,0;4.8316,-5.0956,0;-.4985,-4.1315,0;-.3645,-8.0956,0;3.0996,-6.0956,0;.0015,-4.9975,0;3.9656,-5.5956,0;.5015,-7.5956,0;2.2335,-6.5956,0;1.3675,-7.0956,0;.8675,-.4975,0;.8675,-4.4975,0;.0015,-6.7296,0;.0015,-1.9975,0;.0015,-2.9975,0;1.5015,-5.8635,0;.8675,1.5129,0;2.7335,-7.4616,0;1.8675,-7.9616,0;-2.2485,-2.8324,0;-2.2485,-3.6985,0;2.1665,-1.7475,0;2.1665,-3.2475,0;-.7485,-2.8324,0;-2.9962,-11.1124,0;-2.3925,-11.3308,0;-1.5789,-11.1884,0;-1.0865,-10.7747,0;-3.6442,-9.8494,0;-3.5304,-10.4824,0;-.804,-9.9931,0;-.9149,-9.3607,0;-2.8715,-8.6529,0;-3.3613,-9.068,0;-.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;-2.0529,-8.5014,0;4.8986,-6.2116,0;4.0326,-6.7116,0;4.7156,-6.8946,0;5.0816,-5.5286,0;4.5816,-4.6626,0;5.2646,-4.8456,0;-.9315,-4.3815,0;-.0655,-3.8815,0;-.6145,-7.6626,0;-.1145,-8.5286,0;2.8496,-5.6626,0;3.3496,-6.5286,0;-.4315,-5.2475,0;3.7156,-5.1626,0;.7515,-8.0286,0;1.9835,-6.1626,0;1.1175,-6.6626,0;1.3005,-4.7475,0;-.4985,-6.7296,0;3.2335,-7.4616,0;1.6175,-8.3946,0;

Duplicates CHEMBL100420

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100420.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100420.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100420.sdf

Formula	C₂₇H₄₅N₃O₆
MW	507.67
InChIKey	SXSJADKZRWZXBM-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	82
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.23
logP	2.4051
PSA	128.2
MR	143.15
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.33661
PM7_Total_Energy_ev	-6255.3873
PM7_Electronic_Energy_ev	-64675.6339
PM7_Dipole_Debye	6.0773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.597
PM7_LUMO_Energy_ev	-1.088
PM7_COSMO_Area_square_ang	508.32
PM7_COSMO_Volue_cubic_ang	665.04
PM7_Electron_Affinity_ev	1.088
PM7_Ionization_Energy_ev	9.597
PM7_Energy_Gap_ev	8.509
PM7_Global_Hardness_ev	4.2545
PM7_Global_Softness_ev	0.2350452462098954
PM7_Chemical_Potential_ev	-5.3425
PM7_Electronigativity_ev	5.3425
PM7_Back_Donation_Energy_ev	-1.063625
PM7_Electrophilicity_ev	3.3543666999647432
OPENEYE_Name	(2~{S})-~{N}-[(1~{S},2~{R},3~{S})-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-hexyl]-2-[[(~{E})-4-morpholino-4-oxo-but-2-enoyl]amino]pent-4-enamide
SMILES	C=CCC(C(=O)NC(CC1CCCCC1)C(C(CC(C)C)O)O)NC(=O)C=CC(=O)N2CCOCC2
Canonical_SMILES	C=CC[C@@H](C(=O)N[C@H]([C@H]([C@H](CC(C)C)O)O)CC1CCCCC1)NC(=O)/C=C/C(=O)N1CCOCC1
InChI	1/C27H45N3O6/c1-4-8-21(28-24(32)11-12-25(33)30-13-15-36-16-14-30)27(35)29-22(18-20-9-6-5-7-10-20)26(34)23(31)17-19(2)3/h4,11-12,19-23,26,31,34H,1,5-10,13-18H2,2-3H3,(H,28,32)(H,29,35)/f/h28-29H
InChI_3D	1S/C27H45N3O6/c1-4-8-21(28-24(32)11-12-25(33)30-13-15-36-16-14-30)27(35)29-22(18-20-9-6-5-7-10-20)26(34)23(31)17-19(2)3/h4,11-12,19-23,26,31,34H,1,5-10,13-18H2,2-3H3,(H,28,32)(H,29,35)/b12-11+/t21-,22-,23-,26+/m0/s1
AuxInfo	1/1/N:1,18,19,4,8,9,10,20,11,12,3,2,13,14,15,16,22,21,24,17,23,25,26,6,5,27,7,29,30,28,35,32,31,36,33,34/E:(2,3)(6,7)(9,10)(13,14)(15,16)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1;s2;s3;;;s8;s8;s9;s10;;;s13;s14;s11s12;;;s4;s17;;s7s20;s18s19s22;s21;s22;s25s26;s5s13s14;s6s23;s7s25;d5;d6;d7;s15s16;s26;s27;s1;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s29;s30;s35;s36;/rC:-1.9985,-3.2655,0;1.7335,-1.9975,0;1.7335,-2.9975,0;-.9985,-3.2655,0;.8675,-1.4975,0;.8675,-3.4975,0;.5015,-5.8635,0;-2.564,-10.8611,0;-1.579,-10.6884,0;-3.2105,-10.0982,0;-1.237,-9.7431,0;-2.8686,-9.1529,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.8801,-8.9706,0;4.4656,-6.4616,0;4.8316,-5.0956,0;-.4985,-4.1315,0;-.3645,-8.0956,0;3.0996,-6.0956,0;.0015,-4.9975,0;3.9656,-5.5956,0;.5015,-7.5956,0;2.2335,-6.5956,0;1.3675,-7.0956,0;.8675,-.4975,0;.8675,-4.4975,0;.0015,-6.7296,0;.0015,-1.9975,0;.0015,-2.9975,0;1.5015,-5.8635,0;.8675,1.5129,0;2.7335,-7.4616,0;1.8675,-7.9616,0;-2.2485,-2.8324,0;-2.2485,-3.6985,0;2.1665,-1.7475,0;2.1665,-3.2475,0;-.7485,-2.8324,0;-2.9962,-11.1124,0;-2.3925,-11.3308,0;-1.5789,-11.1884,0;-1.0865,-10.7747,0;-3.6442,-9.8494,0;-3.5304,-10.4824,0;-.804,-9.9931,0;-.9149,-9.3607,0;-2.8715,-8.6529,0;-3.3613,-9.068,0;-.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;-2.0529,-8.5014,0;4.8986,-6.2116,0;4.0326,-6.7116,0;4.7156,-6.8946,0;5.0816,-5.5286,0;4.5816,-4.6626,0;5.2646,-4.8456,0;-.9315,-4.3815,0;-.0655,-3.8815,0;-.6145,-7.6626,0;-.1145,-8.5286,0;2.8496,-5.6626,0;3.3496,-6.5286,0;-.4315,-5.2475,0;3.7156,-5.1626,0;.7515,-8.0286,0;1.9835,-6.1626,0;1.1175,-6.6626,0;1.3005,-4.7475,0;-.4985,-6.7296,0;3.2335,-7.4616,0;1.6175,-8.3946,0;
Duplicates	CHEMBL100420
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100420.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100420.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100420.sdf