CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110053_p7 (10841)

Formula C₂₈H₄₁N₃O₆

MW 515.65

InChIKey IWEQMCSDVPZVMA-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.7

logP 3.4152

PSA 100.82

MR 149.035

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.82886

PM7_Total_Energy_ev -6322.18573

PM7_Electronic_Energy_ev -64931.89846

PM7_Dipole_Debye 18.29622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.19

PM7_LUMO_Energy_ev -0.449

PM7_COSMO_Area_square_ang 527.98

PM7_COSMO_Volue_cubic_ang 645.85

PM7_Electron_Affinity_ev 0.449

PM7_Ionization_Energy_ev 8.19

PM7_Energy_Gap_ev 7.741

PM7_Global_Hardness_ev 3.8705

PM7_Global_Softness_ev 0.258364552383413

PM7_Chemical_Potential_ev -4.3195

PM7_Electronigativity_ev 4.3195

PM7_Back_Donation_Energy_ev -0.967625

PM7_Electrophilicity_ev 2.410293276062524

OPENEYE_Name (1~{R},2~{S},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-ium-3-carboxylate

SMILES c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])CCN4C(=O)CCC4)CC(=O)N(CCCC)CCCC)OCO2

Canonical_SMILES CCCCN(C(=O)C[N@H+]1C[C@@H]([C@H]([C@@H]1CCN1CCCC1=O)C(=O)O)c1ccc2c(c1)OCO2)CCCC

InChI 1/C28H41N3O6/c1-3-5-12-29(13-6-4-2)26(33)18-31-17-21(20-9-10-23-24(16-20)37-19-36-23)27(28(34)35)22(31)11-15-30-14-7-8-25(30)32/h9-10,16,21-22,27H,3-8,11-15,17-19H2,1-2H3,(H,34,35)/f/h31H

InChI_3D 1S/C28H41N3O6/c1-3-5-12-29(13-6-4-2)26(33)18-31-17-21(20-9-10-23-24(16-20)37-19-36-23)27(28(34)35)22(31)11-15-30-14-7-8-25(30)32/h9-10,16,21-22,27H,3-8,11-15,17-19H2,1-2H3,(H,34,35)/p+1/t21-,22+,27-/m1/s1

AuxInfo 1/1/N:18,19,22,23,24,25,11,10,1,2,21,27,28,12,26,3,13,20,14,4,15,17,5,6,7,9,16,8,31,29,30,32,34,33,37,35,36/E:(1,2)(3,4)(5,6)(12,13)(34,35)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s7;s10;s11;;;s4s13;s8s15;s16;;;s9;s17;s18;s19;s22;s23;s21;s24;s25;s7s12s26;s13s17s20;s9s27s28;d7;d8;d9;s5s14;s6s14;s8;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:.4506,9.1092,0;1.037,9.9262,0;1.8551,8.0885,0;.8597,8.1904,0;2.0366,9.8152,0;2.4461,8.8952,0;-.3065,.9518,0;2.366,5.7355,0;-3.1208,4.3414,0;;1.0015,0,0;1.3133,.9518,0;-.9081,6.1018,0;3.6572,9.9854,0;-.1671,6.7732,0;.7005,6.2729,0;.4951,5.2926,0;-3.0245,8.923,0;-5.1512,2.4938,0;-2.1692,4.6488,0;.4977,3.5426,0;-3.234,7.9452,0;-5.4585,3.4454,0;-3.4436,6.9674,0;-5.7659,4.397,0;.4993,2.5426,0;-3.6532,5.9896,0;-4.8144,4.7044,0;.5008,1.5426,0;-.5039,5.1867,0;-3.8628,5.0118,0;-1.2577,1.2604,0;3.1077,6.4062,0;-3.3304,3.3636,0;2.7851,10.4889,0;3.4478,9.0003,0;2.5759,4.7578,0;-.0468,9.1601,0;.8337,10.383,0;2.0582,7.6316,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-1.2024,6.506,0;-1.3413,5.8523,0;3.8606,10.4422,0;4.1328,9.8309,0;-.5394,7.107,0;.9033,6.7299,0;.9924,5.2414,0;-2.5356,8.8182,0;-3.5134,9.0277,0;-2.9197,9.4119,0;-5.6269,2.3401,0;-4.6754,2.6475,0;-4.9975,2.018,0;-2.0155,4.173,0;-2.3229,5.1246,0;.9977,3.5434,0;-.0023,3.5418,0;-3.7229,8.05,0;-2.7452,7.8404,0;-4.9828,3.5991,0;-5.9343,3.2917,0;-3.9325,7.0722,0;-2.9547,6.8626,0;-6.2417,4.2433,0;-5.9196,4.8728,0;.9993,2.5434,0;-.0007,2.5418,0;-4.1421,6.0944,0;-3.1643,5.8848,0;-4.6607,4.2286,0;-4.9681,5.1802,0;-.4002,4.6976,0;

Duplicates CHEMBL110053_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110053_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110053_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110053_p7.sdf

Formula	C₂₈H₄₁N₃O₆
MW	515.65
InChIKey	IWEQMCSDVPZVMA-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.7
logP	3.4152
PSA	100.82
MR	149.035
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.82886
PM7_Total_Energy_ev	-6322.18573
PM7_Electronic_Energy_ev	-64931.89846
PM7_Dipole_Debye	18.29622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.19
PM7_LUMO_Energy_ev	-0.449
PM7_COSMO_Area_square_ang	527.98
PM7_COSMO_Volue_cubic_ang	645.85
PM7_Electron_Affinity_ev	0.449
PM7_Ionization_Energy_ev	8.19
PM7_Energy_Gap_ev	7.741
PM7_Global_Hardness_ev	3.8705
PM7_Global_Softness_ev	0.258364552383413
PM7_Chemical_Potential_ev	-4.3195
PM7_Electronigativity_ev	4.3195
PM7_Back_Donation_Energy_ev	-0.967625
PM7_Electrophilicity_ev	2.410293276062524
OPENEYE_Name	(1~{R},2~{S},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-ium-3-carboxylate
SMILES	c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])CCN4C(=O)CCC4)CC(=O)N(CCCC)CCCC)OCO2
Canonical_SMILES	CCCCN(C(=O)C[N@H+]1C[C@@H]([C@H]([C@@H]1CCN1CCCC1=O)C(=O)O)c1ccc2c(c1)OCO2)CCCC
InChI	1/C28H41N3O6/c1-3-5-12-29(13-6-4-2)26(33)18-31-17-21(20-9-10-23-24(16-20)37-19-36-23)27(28(34)35)22(31)11-15-30-14-7-8-25(30)32/h9-10,16,21-22,27H,3-8,11-15,17-19H2,1-2H3,(H,34,35)/f/h31H
InChI_3D	1S/C28H41N3O6/c1-3-5-12-29(13-6-4-2)26(33)18-31-17-21(20-9-10-23-24(16-20)37-19-36-23)27(28(34)35)22(31)11-15-30-14-7-8-25(30)32/h9-10,16,21-22,27H,3-8,11-15,17-19H2,1-2H3,(H,34,35)/p+1/t21-,22+,27-/m1/s1
AuxInfo	1/1/N:18,19,22,23,24,25,11,10,1,2,21,27,28,12,26,3,13,20,14,4,15,17,5,6,7,9,16,8,31,29,30,32,34,33,37,35,36/E:(1,2)(3,4)(5,6)(12,13)(34,35)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s7;s10;s11;;;s4s13;s8s15;s16;;;s9;s17;s18;s19;s22;s23;s21;s24;s25;s7s12s26;s13s17s20;s9s27s28;d7;d8;d9;s5s14;s6s14;s8;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:.4506,9.1092,0;1.037,9.9262,0;1.8551,8.0885,0;.8597,8.1904,0;2.0366,9.8152,0;2.4461,8.8952,0;-.3065,.9518,0;2.366,5.7355,0;-3.1208,4.3414,0;;1.0015,0,0;1.3133,.9518,0;-.9081,6.1018,0;3.6572,9.9854,0;-.1671,6.7732,0;.7005,6.2729,0;.4951,5.2926,0;-3.0245,8.923,0;-5.1512,2.4938,0;-2.1692,4.6488,0;.4977,3.5426,0;-3.234,7.9452,0;-5.4585,3.4454,0;-3.4436,6.9674,0;-5.7659,4.397,0;.4993,2.5426,0;-3.6532,5.9896,0;-4.8144,4.7044,0;.5008,1.5426,0;-.5039,5.1867,0;-3.8628,5.0118,0;-1.2577,1.2604,0;3.1077,6.4062,0;-3.3304,3.3636,0;2.7851,10.4889,0;3.4478,9.0003,0;2.5759,4.7578,0;-.0468,9.1601,0;.8337,10.383,0;2.0582,7.6316,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-1.2024,6.506,0;-1.3413,5.8523,0;3.8606,10.4422,0;4.1328,9.8309,0;-.5394,7.107,0;.9033,6.7299,0;.9924,5.2414,0;-2.5356,8.8182,0;-3.5134,9.0277,0;-2.9197,9.4119,0;-5.6269,2.3401,0;-4.6754,2.6475,0;-4.9975,2.018,0;-2.0155,4.173,0;-2.3229,5.1246,0;.9977,3.5434,0;-.0023,3.5418,0;-3.7229,8.05,0;-2.7452,7.8404,0;-4.9828,3.5991,0;-5.9343,3.2917,0;-3.9325,7.0722,0;-2.9547,6.8626,0;-6.2417,4.2433,0;-5.9196,4.8728,0;.9993,2.5434,0;-.0007,2.5418,0;-4.1421,6.0944,0;-3.1643,5.8848,0;-4.6607,4.2286,0;-4.9681,5.1802,0;-.4002,4.6976,0;
Duplicates	CHEMBL110053_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110053_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110053_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110053_p7.sdf