CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111023_p0 (11950)

Formula C₃₀H₄₈N₂O₅

MW 516.72

InChIKey GGXRDIRMSIBPGB-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 87

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.77

logP 5.8571

PSA 79.31

MR 152.79

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.18525

PM7_Total_Energy_ev -6182.69373

PM7_Electronic_Energy_ev -65334.92909

PM7_Dipole_Debye 4.18848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.61

PM7_LUMO_Energy_ev 0.209

PM7_COSMO_Area_square_ang 562.97

PM7_COSMO_Volue_cubic_ang 690.23

PM7_Electron_Affinity_ev -0.209

PM7_Ionization_Energy_ev 8.61

PM7_Energy_Gap_ev 8.819

PM7_Global_Hardness_ev 4.4095

PM7_Global_Softness_ev 0.22678308198208413

PM7_Chemical_Potential_ev -4.2005

PM7_Electronigativity_ev 4.2005

PM7_Back_Donation_Energy_ev -1.102375

PM7_Electrophilicity_ev 2.00070305590203

OPENEYE_Name (1~{R},2~{S},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-(2-propylpentyl)pyrrolidine-3-carboxylic acid

SMILES c1cc2c(cc1C3CN(C(C3C(=O)O)CC(CCC)CCC)CC(=O)N(CCCC)CCCC)OCO2

Canonical_SMILES CCCC(C[C@@H]1N(CC(=O)N(CCCC)CCCC)C[C@@H]([C@H]1C(=O)O)c1ccc2c(c1)OCO2)CCC

InChI 1/C30H48N2O5/c1-5-9-15-31(16-10-6-2)28(33)20-32-19-24(23-13-14-26-27(18-23)37-21-36-26)29(30(34)35)25(32)17-22(11-7-3)12-8-4/h13-14,18,22,24-25,29H,5-12,15-17,19-21H2,1-4H3,(H,34,35)/f/h34H

InChI_3D 1S/C30H48N2O5/c1-5-9-15-31(16-10-6-2)28(33)20-32-19-24(23-13-14-26-27(18-23)37-21-36-26)29(30(34)35)25(32)17-22(11-7-3)12-8-4/h13-14,18,22,24-25,29H,5-12,15-17,19-21H2,1-4H3,(H,34,35)/t24-,25+,29-/m1/s1

AuxInfo 1/1/N:14,15,16,17,20,21,22,23,24,25,26,27,1,2,28,29,19,3,9,18,10,30,4,11,13,5,6,8,12,7,32,31,34,33,37,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(34,35)/F:14,15,16,17,20,21,22,23,24,25,26,27,1,2,28,29,19,3,9,18,10,30,4,11,13,5,6,8,12,7,32,31,34,37,33,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4s9;s7s11;s12;;;;;s8;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s19s26s27;s9s13s18;s8s28s29;d7;d8;s5s10;s6s10;s7;s1;s2;s3;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s37;/rC:-2.3851,.3868,0;-3.3701,.1838,0;-2.0246,-1.3116,0;-1.7124,-.3609,0;-3.6756,-.7743,0;-3.002,-1.523,0;2.7127,-.3666,0;.4977,3.5426,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.0015,0,0;1.3133,.9518,0;-3.8301,2.036,0;.6264,7.0428,0;2.8272,5.5638,0;5.2873,1.8291,0;.4993,2.5426,0;2.1899,2.4664,0;-2.9648,2.5373,0;-.3736,7.0413,0;2.3263,4.6983,0;4.4218,2.3301,0;-2.0996,3.0386,0;-.3721,6.0413,0;1.8253,3.8328,0;3.5563,2.831,0;-1.2343,3.54,0;-.3706,5.0413,0;2.6908,3.3319,0;.5008,1.5426,0;-.369,4.0413,0;3.0202,-1.3182,0;1.363,4.0439,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.383,.3755,0;-2.2291,.8619,0;-3.7046,.5555,0;-1.69,-1.6831,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;.9488,-.4972,0;1.7697,.7476,0;-3.5794,1.6034,0;-4.0807,2.4686,0;-4.2627,1.7853,0;.6256,7.5428,0;.6271,6.5428,0;1.1264,7.0436,0;2.3944,5.8143,0;3.2599,5.3134,0;3.0776,5.9966,0;5.5378,2.2619,0;5.0369,1.3964,0;5.7201,1.5787,0;.9993,2.5434,0;-.0007,2.5418,0;1.7572,2.7169,0;2.6227,2.216,0;-3.2155,2.9699,0;-2.7142,2.1047,0;-.8736,7.0405,0;-.3744,7.5413,0;1.8935,4.9488,0;2.759,4.4479,0;4.1714,1.8973,0;4.6723,2.7628,0;-2.3502,3.4713,0;-1.8489,2.606,0;.1279,6.042,0;-.8721,6.0405,0;1.5749,3.4001,0;1.3926,4.0833,0;3.3059,2.3982,0;3.8068,3.2637,0;-1.485,3.9726,0;-.9836,3.1073,0;.1294,5.042,0;-.8706,5.0405,0;2.9413,3.7647,0;3.8719,.2707,0;

Duplicates CHEMBL111023_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111023_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111023_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111023_p0.sdf

Formula	C₃₀H₄₈N₂O₅
MW	516.72
InChIKey	GGXRDIRMSIBPGB-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	87
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.77
logP	5.8571
PSA	79.31
MR	152.79
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.18525
PM7_Total_Energy_ev	-6182.69373
PM7_Electronic_Energy_ev	-65334.92909
PM7_Dipole_Debye	4.18848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.61
PM7_LUMO_Energy_ev	0.209
PM7_COSMO_Area_square_ang	562.97
PM7_COSMO_Volue_cubic_ang	690.23
PM7_Electron_Affinity_ev	-0.209
PM7_Ionization_Energy_ev	8.61
PM7_Energy_Gap_ev	8.819
PM7_Global_Hardness_ev	4.4095
PM7_Global_Softness_ev	0.22678308198208413
PM7_Chemical_Potential_ev	-4.2005
PM7_Electronigativity_ev	4.2005
PM7_Back_Donation_Energy_ev	-1.102375
PM7_Electrophilicity_ev	2.00070305590203
OPENEYE_Name	(1~{R},2~{S},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-(2-propylpentyl)pyrrolidine-3-carboxylic acid
SMILES	c1cc2c(cc1C3CN(C(C3C(=O)O)CC(CCC)CCC)CC(=O)N(CCCC)CCCC)OCO2
Canonical_SMILES	CCCC(C[C@@H]1N(CC(=O)N(CCCC)CCCC)C[C@@H]([C@H]1C(=O)O)c1ccc2c(c1)OCO2)CCC
InChI	1/C30H48N2O5/c1-5-9-15-31(16-10-6-2)28(33)20-32-19-24(23-13-14-26-27(18-23)37-21-36-26)29(30(34)35)25(32)17-22(11-7-3)12-8-4/h13-14,18,22,24-25,29H,5-12,15-17,19-21H2,1-4H3,(H,34,35)/f/h34H
InChI_3D	1S/C30H48N2O5/c1-5-9-15-31(16-10-6-2)28(33)20-32-19-24(23-13-14-26-27(18-23)37-21-36-26)29(30(34)35)25(32)17-22(11-7-3)12-8-4/h13-14,18,22,24-25,29H,5-12,15-17,19-21H2,1-4H3,(H,34,35)/t24-,25+,29-/m1/s1
AuxInfo	1/1/N:14,15,16,17,20,21,22,23,24,25,26,27,1,2,28,29,19,3,9,18,10,30,4,11,13,5,6,8,12,7,32,31,34,33,37,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(34,35)/F:14,15,16,17,20,21,22,23,24,25,26,27,1,2,28,29,19,3,9,18,10,30,4,11,13,5,6,8,12,7,32,31,34,37,33,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4s9;s7s11;s12;;;;;s8;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s19s26s27;s9s13s18;s8s28s29;d7;d8;s5s10;s6s10;s7;s1;s2;s3;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s37;/rC:-2.3851,.3868,0;-3.3701,.1838,0;-2.0246,-1.3116,0;-1.7124,-.3609,0;-3.6756,-.7743,0;-3.002,-1.523,0;2.7127,-.3666,0;.4977,3.5426,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.0015,0,0;1.3133,.9518,0;-3.8301,2.036,0;.6264,7.0428,0;2.8272,5.5638,0;5.2873,1.8291,0;.4993,2.5426,0;2.1899,2.4664,0;-2.9648,2.5373,0;-.3736,7.0413,0;2.3263,4.6983,0;4.4218,2.3301,0;-2.0996,3.0386,0;-.3721,6.0413,0;1.8253,3.8328,0;3.5563,2.831,0;-1.2343,3.54,0;-.3706,5.0413,0;2.6908,3.3319,0;.5008,1.5426,0;-.369,4.0413,0;3.0202,-1.3182,0;1.363,4.0439,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.383,.3755,0;-2.2291,.8619,0;-3.7046,.5555,0;-1.69,-1.6831,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;.9488,-.4972,0;1.7697,.7476,0;-3.5794,1.6034,0;-4.0807,2.4686,0;-4.2627,1.7853,0;.6256,7.5428,0;.6271,6.5428,0;1.1264,7.0436,0;2.3944,5.8143,0;3.2599,5.3134,0;3.0776,5.9966,0;5.5378,2.2619,0;5.0369,1.3964,0;5.7201,1.5787,0;.9993,2.5434,0;-.0007,2.5418,0;1.7572,2.7169,0;2.6227,2.216,0;-3.2155,2.9699,0;-2.7142,2.1047,0;-.8736,7.0405,0;-.3744,7.5413,0;1.8935,4.9488,0;2.759,4.4479,0;4.1714,1.8973,0;4.6723,2.7628,0;-2.3502,3.4713,0;-1.8489,2.606,0;.1279,6.042,0;-.8721,6.0405,0;1.5749,3.4001,0;1.3926,4.0833,0;3.3059,2.3982,0;3.8068,3.2637,0;-1.485,3.9726,0;-.9836,3.1073,0;.1294,5.042,0;-.8706,5.0405,0;2.9413,3.7647,0;3.8719,.2707,0;
Duplicates	CHEMBL111023_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111023_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111023_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111023_p0.sdf