CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101622_s0_p7 (1732)

Formula C₂₇H₃₆N₃O₅

MW 482.6

InChIKey JMCSMHDKXZIFQR-XMZGZCHQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 1.6391

PSA 121.34

MR 133.589

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.39235

PM7_Total_Energy_ev -5831.73708

PM7_Electronic_Energy_ev -57146.58244

PM7_Dipole_Debye 10.62393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.685

PM7_LUMO_Energy_ev -3.882

PM7_COSMO_Area_square_ang 486.21

PM7_COSMO_Volue_cubic_ang 613.42

PM7_Electron_Affinity_ev 3.882

PM7_Ionization_Energy_ev 11.685

PM7_Energy_Gap_ev 7.803

PM7_Global_Hardness_ev 3.9015

PM7_Global_Softness_ev 0.2563116749967961

PM7_Chemical_Potential_ev -7.7835

PM7_Electronigativity_ev 7.7835

PM7_Back_Donation_Energy_ev -0.975375

PM7_Electrophilicity_ev 7.764048731257208

OPENEYE_Name [(2~{S})-2,3-diphenylpropyl]-[2-[[(1~{S})-1-[[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(c2ccccc2)C[NH2+]CC(=O)NC(C(=O)NC3CC(=O)OC3O)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)C[NH2+]C[C@H](c1ccccc1)Cc1ccccc1)C

InChI 1/C27H35N3O5/c1-18(2)13-22(26(33)30-23-15-25(32)35-27(23)34)29-24(31)17-28-16-21(20-11-7-4-8-12-20)14-19-9-5-3-6-10-19/h3-12,18,21-23,27-28,34H,13-17H2,1-2H3,(H,29,31)(H,30,33)/p+1/fC27H36N3O5/h28-30H/q+1

InChI_3D 1S/C27H35N3O5/c1-18(2)13-22(26(33)30-23-15-25(32)35-27(23)34)29-24(31)17-28-16-21(20-11-7-4-8-12-20)14-19-9-5-3-6-10-19/h3-12,18,21-23,27-28,34H,13-17H2,1-2H3,(H,29,31)(H,30,33)/p+1/t21-,22+,23+,27+/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,9,10,23,21,16,24,22,27,11,12,25,26,17,14,13,15,18,30,29,28,32,31,33,35,34/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13;s16;s17;;;s11;s14;;;s12s21s24;s15s23;s19s20s23;s15s17;s14s26;s22s24;d13;d14;d15;s13s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s35;s30;/rC:.263,-8.0922,0;-5.5034,-2.8833,0;.4753,-7.115,0;-.6877,-8.4025,0;-5.7158,-3.8605,0;-4.5528,-2.573,0;-.2706,-6.4412,0;-1.4336,-7.7287,0;-4.9698,-4.5343,0;-3.8068,-3.2468,0;-1.2288,-6.7446,0;-4.0116,-4.2309,0;-.3065,.9518,0;-.0317,-2.4357,0;2.2868,-1.161,0;;1.0015,0,0;1.3133,.9518,0;2.4303,-3.9858,0;3.8427,-3.9141,0;-1.9709,-6.0743,0;-.702,-3.1778,0;2.3585,-2.5734,0;-2.0426,-4.6619,0;-2.713,-5.404,0;1.6165,-1.9031,0;3.1006,-3.2438,0;1.9793,-.2095,0;.9461,-2.6452,0;-1.3723,-3.9198,0;-1.2577,1.2604,0;-.3392,-1.4841,0;3.2646,-1.3705,0;.5008,1.5426,0;1.8142,1.8173,0;.6341,-8.4274,0;-5.8745,-2.5481,0;.9513,-6.9619,0;-.7917,-8.8915,0;-6.1918,-4.0135,0;-4.4487,-2.0839,0;-.1644,-5.9526,0;-1.9089,-7.8838,0;-5.076,-5.0229,0;-3.3315,-3.0917,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.0592,-3.6507,0;2.8013,-4.321,0;2.0951,-4.3569,0;4.1778,-3.543,0;3.5075,-4.2851,0;4.2137,-4.2492,0;-1.6357,-5.7032,0;-2.3061,-6.4453,0;-1.073,-2.8426,0;-.331,-3.5129,0;2.0234,-2.9445,0;2.6937,-2.2024,0;-1.6716,-4.9971,0;-2.4137,-4.3267,0;-3.0481,-5.775,0;1.2454,-1.5679,0;3.4358,-2.8727,0;2.3145,.1615,0;1.0999,-3.1209,0;-1.7434,-3.5847,0;1.5647,2.2506,0;-1.0013,-4.255,0;

Duplicates CHEMBL101622_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101622_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101622_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101622_s0_p7.sdf

Formula	C₂₇H₃₆N₃O₅
MW	482.6
InChIKey	JMCSMHDKXZIFQR-XMZGZCHQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	1.6391
PSA	121.34
MR	133.589
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.39235
PM7_Total_Energy_ev	-5831.73708
PM7_Electronic_Energy_ev	-57146.58244
PM7_Dipole_Debye	10.62393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.685
PM7_LUMO_Energy_ev	-3.882
PM7_COSMO_Area_square_ang	486.21
PM7_COSMO_Volue_cubic_ang	613.42
PM7_Electron_Affinity_ev	3.882
PM7_Ionization_Energy_ev	11.685
PM7_Energy_Gap_ev	7.803
PM7_Global_Hardness_ev	3.9015
PM7_Global_Softness_ev	0.2563116749967961
PM7_Chemical_Potential_ev	-7.7835
PM7_Electronigativity_ev	7.7835
PM7_Back_Donation_Energy_ev	-0.975375
PM7_Electrophilicity_ev	7.764048731257208
OPENEYE_Name	[(2~{S})-2,3-diphenylpropyl]-[2-[[(1~{S})-1-[[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(c2ccccc2)C[NH2+]CC(=O)NC(C(=O)NC3CC(=O)OC3O)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)C[NH2+]C[C@H](c1ccccc1)Cc1ccccc1)C
InChI	1/C27H35N3O5/c1-18(2)13-22(26(33)30-23-15-25(32)35-27(23)34)29-24(31)17-28-16-21(20-11-7-4-8-12-20)14-19-9-5-3-6-10-19/h3-12,18,21-23,27-28,34H,13-17H2,1-2H3,(H,29,31)(H,30,33)/p+1/fC27H36N3O5/h28-30H/q+1
InChI_3D	1S/C27H35N3O5/c1-18(2)13-22(26(33)30-23-15-25(32)35-27(23)34)29-24(31)17-28-16-21(20-11-7-4-8-12-20)14-19-9-5-3-6-10-19/h3-12,18,21-23,27-28,34H,13-17H2,1-2H3,(H,29,31)(H,30,33)/p+1/t21-,22+,23+,27+/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,9,10,23,21,16,24,22,27,11,12,25,26,17,14,13,15,18,30,29,28,32,31,33,35,34/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13;s16;s17;;;s11;s14;;;s12s21s24;s15s23;s19s20s23;s15s17;s14s26;s22s24;d13;d14;d15;s13s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s35;s30;/rC:.263,-8.0922,0;-5.5034,-2.8833,0;.4753,-7.115,0;-.6877,-8.4025,0;-5.7158,-3.8605,0;-4.5528,-2.573,0;-.2706,-6.4412,0;-1.4336,-7.7287,0;-4.9698,-4.5343,0;-3.8068,-3.2468,0;-1.2288,-6.7446,0;-4.0116,-4.2309,0;-.3065,.9518,0;-.0317,-2.4357,0;2.2868,-1.161,0;;1.0015,0,0;1.3133,.9518,0;2.4303,-3.9858,0;3.8427,-3.9141,0;-1.9709,-6.0743,0;-.702,-3.1778,0;2.3585,-2.5734,0;-2.0426,-4.6619,0;-2.713,-5.404,0;1.6165,-1.9031,0;3.1006,-3.2438,0;1.9793,-.2095,0;.9461,-2.6452,0;-1.3723,-3.9198,0;-1.2577,1.2604,0;-.3392,-1.4841,0;3.2646,-1.3705,0;.5008,1.5426,0;1.8142,1.8173,0;.6341,-8.4274,0;-5.8745,-2.5481,0;.9513,-6.9619,0;-.7917,-8.8915,0;-6.1918,-4.0135,0;-4.4487,-2.0839,0;-.1644,-5.9526,0;-1.9089,-7.8838,0;-5.076,-5.0229,0;-3.3315,-3.0917,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.0592,-3.6507,0;2.8013,-4.321,0;2.0951,-4.3569,0;4.1778,-3.543,0;3.5075,-4.2851,0;4.2137,-4.2492,0;-1.6357,-5.7032,0;-2.3061,-6.4453,0;-1.073,-2.8426,0;-.331,-3.5129,0;2.0234,-2.9445,0;2.6937,-2.2024,0;-1.6716,-4.9971,0;-2.4137,-4.3267,0;-3.0481,-5.775,0;1.2454,-1.5679,0;3.4358,-2.8727,0;2.3145,.1615,0;1.0999,-3.1209,0;-1.7434,-3.5847,0;1.5647,2.2506,0;-1.0013,-4.255,0;
Duplicates	CHEMBL101622_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101622_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101622_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101622_s0_p7.sdf