CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101638_p0_t1 (1747)

Formula C₂₆H₃₉N₇O₃

MW 497.64

InChIKey NZWBBXLPYFRCNV-APHUYEQYNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 0.3854

PSA 98.74

MR 145.692

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 302.49494

PM7_Total_Energy_ev -5892.98501

PM7_Electronic_Energy_ev -60774.53651

PM7_Dipole_Debye 25.67728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.427

PM7_LUMO_Energy_ev -5.802

PM7_COSMO_Area_square_ang 505.51

PM7_COSMO_Volue_cubic_ang 615.89

PM7_Electron_Affinity_ev 5.802

PM7_Ionization_Energy_ev 11.427

PM7_Energy_Gap_ev 5.625

PM7_Global_Hardness_ev 2.8125

PM7_Global_Softness_ev 0.35555555555555557

PM7_Chemical_Potential_ev -8.6145

PM7_Electronigativity_ev 8.6145

PM7_Back_Donation_Energy_ev -0.703125

PM7_Electrophilicity_ev 13.1928196

OPENEYE_Name [(17~{R},19~{S})-17-[(diethylammonio)methyl]-10-methyl-15-oxo-18,21-dioxa-2,10,12,14,16-pentazapentacyclo[11.9.0.0^{3,11}.0^{4,9}.0^{16,22}]docosa-1(22),3(11),4,6,8,13-hexaen-19-yl]methyl-diethyl-ammonium

SMILES c1ccc2c(c1)c3c(n2C)Nc4c(c5n(c(=O)n4)C(OC(CO5)C[NH+](CC)CC)C[NH+](CC)CC)N3

Canonical_SMILES CC[NH+](C[C@H]1O[C@H](COc2n1c(=O)nc1c2[nH]c2c([nH]1)n(c1c2cccc1)C)C[NH+](CC)CC)CC

InChI 1/C26H37N7O3/c1-6-31(7-2)14-17-16-35-25-22-23(29-26(34)33(25)20(36-17)15-32(8-3)9-4)28-24-21(27-22)18-12-10-11-13-19(18)30(24)5/h10-13,17,20,27H,6-9,14-16H2,1-5H3,(H,28,29,34)/p+2/fC26H39N7O3/h28,31-32H/q+2

InChI_3D 1S/C26H37N7O3/c1-6-31(7-2)14-17-16-35-25-22-23(29-26(34)33(25)20(36-17)15-32(8-3)9-4)28-24-21(27-22)18-12-10-11-13-19(18)30(24)5/h10-13,17,20,27H,6-9,14-16H2,1-5H3,(H,28,29,34)/p+2/t17-,20+/m0/s1

AuxInfo 1/1/N:16,17,18,19,20,23,24,25,26,1,2,3,4,21,22,13,14,5,6,15,7,9,11,8,10,12,29,30,27,28,32,33,31,34,35,36/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;;d9;s9;;;s13;;;;;;;s14;s15;s16;s17;s18;s19;d11s12;s6s8s20;s7s9;s8s11;s10s12s15;s21s23s24;s22s25s26;d12;s10s13;s14s15;s1;s2;s3;s4;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;s32;s33;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.4781,-1.0739,0;2.5827,-2.0685,0;4.2007,-.8929,0;5.0097,-.3051,0;4.3052,-1.8874,0;6.0278,-1.7064,0;5.358,1.4629,0;6.3575,1.4928,0;6.8109,-.2512,0;3.73,3.6512,0;7.6013,4.6575,0;9.4998,1.8302,0;9.6195,-2.168,0;1.4612,-3.4533,0;5.9172,3.1865,0;8.5601,-.1988,0;4.6978,3.9027,0;6.6335,4.4059,0;9.5297,.8306,0;9.5895,-1.1685,0;5.2188,-2.2941,0;1.6691,-2.4752,0;3.2872,-.4862,0;3.4962,-2.4752,0;5.9233,-.7118,0;5.6657,4.1543,0;9.5596,-.1689,0;6.9413,-2.1131,0;4.7581,.6627,0;7.0041,.7299,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;4.9012,1.6662,0;5.4546,1.9534,0;6.8013,1.7231,0;6.9367,-.7351,0;3.8558,3.1672,0;3.6042,4.1351,0;3.2461,3.5254,0;7.4755,5.1414,0;7.7271,4.1736,0;8.0852,4.7833,0;9,1.8152,0;9.9996,1.8451,0;9.4848,2.3299,0;10.1192,-2.1531,0;9.1197,-2.183,0;9.6344,-2.6678,0;1.9503,-3.5573,0;.9721,-3.3494,0;1.3573,-3.9424,0;5.4333,3.0607,0;6.4012,3.3123,0;8.5451,.3009,0;8.575,-.6986,0;4.572,4.3867,0;4.8236,3.4188,0;6.7593,3.922,0;6.5077,4.8898,0;10.0295,.8456,0;9.0299,.8157,0;9.0898,-1.1834,0;10.0893,-1.1535,0;3.2349,.0111,0;3.5485,-2.9725,0;5.5399,4.6382,0;10.0594,-.154,0;

Duplicates CHEMBL101638_p0_t1;CHEMBL101638_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101638_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101638_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101638_p0_t1.sdf

Formula	C₂₆H₃₉N₇O₃
MW	497.64
InChIKey	NZWBBXLPYFRCNV-APHUYEQYNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	0.3854
PSA	98.74
MR	145.692
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	302.49494
PM7_Total_Energy_ev	-5892.98501
PM7_Electronic_Energy_ev	-60774.53651
PM7_Dipole_Debye	25.67728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.427
PM7_LUMO_Energy_ev	-5.802
PM7_COSMO_Area_square_ang	505.51
PM7_COSMO_Volue_cubic_ang	615.89
PM7_Electron_Affinity_ev	5.802
PM7_Ionization_Energy_ev	11.427
PM7_Energy_Gap_ev	5.625
PM7_Global_Hardness_ev	2.8125
PM7_Global_Softness_ev	0.35555555555555557
PM7_Chemical_Potential_ev	-8.6145
PM7_Electronigativity_ev	8.6145
PM7_Back_Donation_Energy_ev	-0.703125
PM7_Electrophilicity_ev	13.1928196
OPENEYE_Name	[(17~{R},19~{S})-17-[(diethylammonio)methyl]-10-methyl-15-oxo-18,21-dioxa-2,10,12,14,16-pentazapentacyclo[11.9.0.0^{3,11}.0^{4,9}.0^{16,22}]docosa-1(22),3(11),4,6,8,13-hexaen-19-yl]methyl-diethyl-ammonium
SMILES	c1ccc2c(c1)c3c(n2C)Nc4c(c5n(c(=O)n4)C(OC(CO5)C[NH+](CC)CC)C[NH+](CC)CC)N3
Canonical_SMILES	CC[NH+](C[C@H]1O[C@H](COc2n1c(=O)nc1c2[nH]c2c([nH]1)n(c1c2cccc1)C)C[NH+](CC)CC)CC
InChI	1/C26H37N7O3/c1-6-31(7-2)14-17-16-35-25-22-23(29-26(34)33(25)20(36-17)15-32(8-3)9-4)28-24-21(27-22)18-12-10-11-13-19(18)30(24)5/h10-13,17,20,27H,6-9,14-16H2,1-5H3,(H,28,29,34)/p+2/fC26H39N7O3/h28,31-32H/q+2
InChI_3D	1S/C26H37N7O3/c1-6-31(7-2)14-17-16-35-25-22-23(29-26(34)33(25)20(36-17)15-32(8-3)9-4)28-24-21(27-22)18-12-10-11-13-19(18)30(24)5/h10-13,17,20,27H,6-9,14-16H2,1-5H3,(H,28,29,34)/p+2/t17-,20+/m0/s1
AuxInfo	1/1/N:16,17,18,19,20,23,24,25,26,1,2,3,4,21,22,13,14,5,6,15,7,9,11,8,10,12,29,30,27,28,32,33,31,34,35,36/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;;d9;s9;;;s13;;;;;;;s14;s15;s16;s17;s18;s19;d11s12;s6s8s20;s7s9;s8s11;s10s12s15;s21s23s24;s22s25s26;d12;s10s13;s14s15;s1;s2;s3;s4;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;s32;s33;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.4781,-1.0739,0;2.5827,-2.0685,0;4.2007,-.8929,0;5.0097,-.3051,0;4.3052,-1.8874,0;6.0278,-1.7064,0;5.358,1.4629,0;6.3575,1.4928,0;6.8109,-.2512,0;3.73,3.6512,0;7.6013,4.6575,0;9.4998,1.8302,0;9.6195,-2.168,0;1.4612,-3.4533,0;5.9172,3.1865,0;8.5601,-.1988,0;4.6978,3.9027,0;6.6335,4.4059,0;9.5297,.8306,0;9.5895,-1.1685,0;5.2188,-2.2941,0;1.6691,-2.4752,0;3.2872,-.4862,0;3.4962,-2.4752,0;5.9233,-.7118,0;5.6657,4.1543,0;9.5596,-.1689,0;6.9413,-2.1131,0;4.7581,.6627,0;7.0041,.7299,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;4.9012,1.6662,0;5.4546,1.9534,0;6.8013,1.7231,0;6.9367,-.7351,0;3.8558,3.1672,0;3.6042,4.1351,0;3.2461,3.5254,0;7.4755,5.1414,0;7.7271,4.1736,0;8.0852,4.7833,0;9,1.8152,0;9.9996,1.8451,0;9.4848,2.3299,0;10.1192,-2.1531,0;9.1197,-2.183,0;9.6344,-2.6678,0;1.9503,-3.5573,0;.9721,-3.3494,0;1.3573,-3.9424,0;5.4333,3.0607,0;6.4012,3.3123,0;8.5451,.3009,0;8.575,-.6986,0;4.572,4.3867,0;4.8236,3.4188,0;6.7593,3.922,0;6.5077,4.8898,0;10.0295,.8456,0;9.0299,.8157,0;9.0898,-1.1834,0;10.0893,-1.1535,0;3.2349,.0111,0;3.5485,-2.9725,0;5.5399,4.6382,0;10.0594,-.154,0;
Duplicates	CHEMBL101638_p0_t1;CHEMBL101638_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101638_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101638_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101638_p0_t1.sdf