CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100448_s0_t0 (465)

Formula C₃₀H₄₃N₅O₄

MW 537.7

InChIKey BZTZYAKIWFOVFT-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 85

Rotat_Bonds 19

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 7.62

logP 6.6776

PSA 103.29

MR 155.681

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.01873

PM7_Total_Energy_ev -6375.01501

PM7_Electronic_Energy_ev -63929.61408

PM7_Dipole_Debye 6.63952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.301

PM7_LUMO_Energy_ev -0.372

PM7_COSMO_Area_square_ang 588.52

PM7_COSMO_Volue_cubic_ang 693.48

PM7_Electron_Affinity_ev 0.372

PM7_Ionization_Energy_ev 8.301

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -4.3365

PM7_Electronigativity_ev 4.3365

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 2.3717028944381386

OPENEYE_Name (2~{S})-2-(1-dodecyl-2,3-diaza-1-azonia-4-azanidacyclopenta-2,5-dien-5-yl)-2-phenyl-~{N}-(2,4,6-trimethoxyphenyl)acetamide

SMILES c1ccc(cc1)C(c2[n-]nn[n+]2CCCCCCCCCCCC)C(=O)Nc3c(cc(cc3OC)OC)OC

Canonical_SMILES CCCCCCCCCCCCn1nn[nH]c1[C@@H](C(=O)Nc1c(OC)cc(cc1OC)OC)c1ccccc1

InChI 1/C30H43N5O4/c1-5-6-7-8-9-10-11-12-13-17-20-35-29(32-33-34-35)27(23-18-15-14-16-19-23)30(36)31-28-25(38-3)21-24(37-2)22-26(28)39-4/h14-16,18-19,21-22,27H,5-13,17,20H2,1-4H3,(H,31,36)/f/h31H

InChI_3D 1S/C30H44N5O4/c1-5-6-7-8-9-10-11-12-13-17-20-35-29(32-33-34-35)27(23-18-15-14-16-19-23)30(36)31-28-25(38-3)21-24(37-2)22-26(28)39-4/h14-16,18-19,21-22,27H,5-13,17,20H2,1-4H3,(H,31,36)(H,32,33,34)/t27-/m0/s1

AuxInfo 1/5/N:15,16,17,18,19,20,21,22,23,24,25,26,27,1,2,3,28,4,5,29,6,7,8,10,11,12,30,9,13,14,35,31,32,33,34,36,37,38,39/E:(3,4)(15,16)(18,19)(21,22)(25,26)(38,39)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;;;;;;;s15;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s8s13s14;s13;s31;d32;d13s29s33;s9s14;d14;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;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;s35;/rC:-5.2414,1.7005,0;-5.0359,.7218,0;-4.5005,2.3721,0;-4.0798,.4116,0;-3.5444,2.0619,0;-1.2458,-3.8011,0;-2.8978,-3.2705,0;-3.3292,1.0801,0;-1.6123,-2.1052,0;-2.2226,-4.0152,0;-.9372,-2.8499,0;-2.596,-2.3117,0;;-1.9732,-.4111,0;-4.2034,7.5832,0;-1.8543,-5.7077,0;.7111,-3.382,0;-4.2451,-1.782,0;-3.2034,7.5848,0;-2.2034,7.5863,0;-1.2034,7.5878,0;-.2034,7.5894,0;.7966,7.5909,0;.7981,6.5909,0;.7997,5.5909,0;.8012,4.5909,0;.8027,3.5909,0;.8042,2.5909,0;.8058,1.5909,0;-1.6646,.5401,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-1.3037,-1.154,0;-2.9512,-.6195,0;-2.527,-4.9678,0;.0405,-2.6401,0;-3.2677,-1.5708,0;-5.717,1.8548,0;-5.4079,.3876,0;-4.6054,2.861,0;-3.9771,-.0777,0;-3.1739,2.3978,0;-.9099,-4.1716,0;-3.3862,-3.3775,0;-4.2042,8.0832,0;-4.2026,7.0832,0;-4.7034,7.5825,0;-2.2243,-6.044,0;-1.4844,-5.3713,0;-1.5179,-6.0776,0;.3402,-3.7172,0;1.0464,-3.7529,0;1.082,-3.0467,0;-4.1395,-2.2708,0;-4.3507,-1.2933,0;-4.7338,-1.8877,0;-3.2026,7.0848,0;-3.2042,8.0848,0;-2.2026,7.0863,0;-2.2042,8.0863,0;-1.2042,8.0878,0;-1.2026,7.0878,0;-.2042,8.0894,0;-.2026,7.0894,0;1.2966,7.5917,0;.7958,8.0909,0;1.2981,6.5917,0;.2981,6.5901,0;1.2997,5.5917,0;.2997,5.5901,0;1.3012,4.5917,0;.3012,4.5901,0;1.3027,3.5917,0;.3027,3.5901,0;1.3042,2.5917,0;.3042,2.5901,0;1.3058,1.5917,0;.3058,1.5901,0;-1.5103,1.0156,0;-.8147,-1.0498,0;

Duplicates CHEMBL100448_s0_t0;CHEMBL100448_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100448_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100448_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100448_s0_t0.sdf

Formula	C₃₀H₄₃N₅O₄
MW	537.7
InChIKey	BZTZYAKIWFOVFT-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	85
Rotat_Bonds	19
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	7.62
logP	6.6776
PSA	103.29
MR	155.681
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.01873
PM7_Total_Energy_ev	-6375.01501
PM7_Electronic_Energy_ev	-63929.61408
PM7_Dipole_Debye	6.63952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.301
PM7_LUMO_Energy_ev	-0.372
PM7_COSMO_Area_square_ang	588.52
PM7_COSMO_Volue_cubic_ang	693.48
PM7_Electron_Affinity_ev	0.372
PM7_Ionization_Energy_ev	8.301
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-4.3365
PM7_Electronigativity_ev	4.3365
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	2.3717028944381386
OPENEYE_Name	(2~{S})-2-(1-dodecyl-2,3-diaza-1-azonia-4-azanidacyclopenta-2,5-dien-5-yl)-2-phenyl-~{N}-(2,4,6-trimethoxyphenyl)acetamide
SMILES	c1ccc(cc1)C(c2[n-]nn[n+]2CCCCCCCCCCCC)C(=O)Nc3c(cc(cc3OC)OC)OC
Canonical_SMILES	CCCCCCCCCCCCn1nn[nH]c1[C@@H](C(=O)Nc1c(OC)cc(cc1OC)OC)c1ccccc1
InChI	1/C30H43N5O4/c1-5-6-7-8-9-10-11-12-13-17-20-35-29(32-33-34-35)27(23-18-15-14-16-19-23)30(36)31-28-25(38-3)21-24(37-2)22-26(28)39-4/h14-16,18-19,21-22,27H,5-13,17,20H2,1-4H3,(H,31,36)/f/h31H
InChI_3D	1S/C30H44N5O4/c1-5-6-7-8-9-10-11-12-13-17-20-35-29(32-33-34-35)27(23-18-15-14-16-19-23)30(36)31-28-25(38-3)21-24(37-2)22-26(28)39-4/h14-16,18-19,21-22,27H,5-13,17,20H2,1-4H3,(H,31,36)(H,32,33,34)/t27-/m0/s1
AuxInfo	1/5/N:15,16,17,18,19,20,21,22,23,24,25,26,27,1,2,3,28,4,5,29,6,7,8,10,11,12,30,9,13,14,35,31,32,33,34,36,37,38,39/E:(3,4)(15,16)(18,19)(21,22)(25,26)(38,39)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;;;;;;;s15;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s8s13s14;s13;s31;d32;d13s29s33;s9s14;d14;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;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;s35;/rC:-5.2414,1.7005,0;-5.0359,.7218,0;-4.5005,2.3721,0;-4.0798,.4116,0;-3.5444,2.0619,0;-1.2458,-3.8011,0;-2.8978,-3.2705,0;-3.3292,1.0801,0;-1.6123,-2.1052,0;-2.2226,-4.0152,0;-.9372,-2.8499,0;-2.596,-2.3117,0;;-1.9732,-.4111,0;-4.2034,7.5832,0;-1.8543,-5.7077,0;.7111,-3.382,0;-4.2451,-1.782,0;-3.2034,7.5848,0;-2.2034,7.5863,0;-1.2034,7.5878,0;-.2034,7.5894,0;.7966,7.5909,0;.7981,6.5909,0;.7997,5.5909,0;.8012,4.5909,0;.8027,3.5909,0;.8042,2.5909,0;.8058,1.5909,0;-1.6646,.5401,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-1.3037,-1.154,0;-2.9512,-.6195,0;-2.527,-4.9678,0;.0405,-2.6401,0;-3.2677,-1.5708,0;-5.717,1.8548,0;-5.4079,.3876,0;-4.6054,2.861,0;-3.9771,-.0777,0;-3.1739,2.3978,0;-.9099,-4.1716,0;-3.3862,-3.3775,0;-4.2042,8.0832,0;-4.2026,7.0832,0;-4.7034,7.5825,0;-2.2243,-6.044,0;-1.4844,-5.3713,0;-1.5179,-6.0776,0;.3402,-3.7172,0;1.0464,-3.7529,0;1.082,-3.0467,0;-4.1395,-2.2708,0;-4.3507,-1.2933,0;-4.7338,-1.8877,0;-3.2026,7.0848,0;-3.2042,8.0848,0;-2.2026,7.0863,0;-2.2042,8.0863,0;-1.2042,8.0878,0;-1.2026,7.0878,0;-.2042,8.0894,0;-.2026,7.0894,0;1.2966,7.5917,0;.7958,8.0909,0;1.2981,6.5917,0;.2981,6.5901,0;1.2997,5.5917,0;.2997,5.5901,0;1.3012,4.5917,0;.3012,4.5901,0;1.3027,3.5917,0;.3027,3.5901,0;1.3042,2.5917,0;.3042,2.5901,0;1.3058,1.5917,0;.3058,1.5901,0;-1.5103,1.0156,0;-.8147,-1.0498,0;
Duplicates	CHEMBL100448_s0_t0;CHEMBL100448_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100448_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100448_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100448_s0_t0.sdf