CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103748_s0_t0 (3861)

Formula C₃₃H₄₉N₅O

MW 531.78

InChIKey RCULOSCHYKAFES-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 91

Rotat_Bonds 18

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 10.21

logP 8.8986

PSA 75.6

MR 165.365

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.60501

PM7_Total_Energy_ev -5940.53384

PM7_Electronic_Energy_ev -63863.84844

PM7_Dipole_Debye 7.21741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -0.461

PM7_COSMO_Area_square_ang 597.29

PM7_COSMO_Volue_cubic_ang 737.26

PM7_Electron_Affinity_ev 0.461

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 8.181

PM7_Global_Hardness_ev 4.0905

PM7_Global_Softness_ev 0.2444688913335778

PM7_Chemical_Potential_ev -4.5515

PM7_Electronigativity_ev 4.5515

PM7_Back_Donation_Energy_ev -1.022625

PM7_Electrophilicity_ev 2.5322273866275515

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

SMILES c1ccc(cc1)C(c2[n-]nn[n+]2CCCCCCCCCCCC)C(=O)Nc3c(cccc3C(C)C)C(C)C

Canonical_SMILES CCCCCCCCCCCCn1nn[nH]c1[C@@H](C(=O)Nc1c(cccc1C(C)C)C(C)C)c1ccccc1

InChI 1/C33H49N5O/c1-6-7-8-9-10-11-12-13-14-18-24-38-32(35-36-37-38)30(27-20-16-15-17-21-27)33(39)34-31-28(25(2)3)22-19-23-29(31)26(4)5/h15-17,19-23,25-26,30H,6-14,18,24H2,1-5H3,(H,34,39)/f/h34H

InChI_3D 1S/C33H50N5O/c1-6-7-8-9-10-11-12-13-14-18-24-38-32(35-36-37-38)30(27-20-16-15-17-21-27)33(39)34-31-28(25(2)3)22-19-23-29(31)26(4)5/h15-17,19-23,25-26,30H,6-14,18,24H2,1-5H3,(H,34,39)(H,35,36,37)/t30-/m0/s1

AuxInfo 1/5/N:15,16,17,18,19,20,21,22,23,24,25,26,27,28,1,2,3,29,4,5,6,7,8,30,32,33,9,10,11,31,12,13,14,38,34,35,36,37,39/E:(2,3,4,5)(16,17)(20,21)(22,23)(25,26)(28,29)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;;;;;;;;s15;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s9s13s14;s10s16s17;s11s18s19;s13;s34;d35;d13s30s36;s12s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;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;s29;s29;s30;s30;s31;s32;s33;s38;/rC:-5.2414,1.7005,0;-5.0359,.7218,0;-4.5005,2.3721,0;-2.4642,-4.7309,0;-4.0798,.4116,0;-3.5444,2.0619,0;-1.4855,-4.5253,0;-3.1358,-3.9899,0;-3.3292,1.0801,0;-1.1753,-3.5692,0;-2.8256,-3.0338,0;-1.8438,-2.8186,0;;-1.9732,-.4111,0;-4.2034,7.5832,0;.7428,-4.1883,0;1.516,-3.0042,0;-4.2381,-2.9646,0;-4.1689,-1.552,0;-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;.5374,-3.2097,0;-3.4973,-2.2929,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-1.3037,-1.154,0;-2.9512,-.6195,0;-5.717,1.8548,0;-5.4079,.3876,0;-4.6054,2.861,0;-2.6185,-5.2064,0;-3.9771,-.0777,0;-3.1739,2.3978,0;-1.1513,-4.8973,0;-3.6247,-4.0948,0;-4.2042,8.0832,0;-4.2026,7.0832,0;-4.7034,7.5825,0;.2535,-4.2911,0;1.2321,-4.0856,0;.8455,-4.6777,0;1.4133,-2.5149,0;1.6188,-3.4935,0;2.0054,-2.9015,0;-3.9023,-3.335,0;-4.574,-2.5941,0;-4.6086,-3.3004,0;-4.5393,-1.8879,0;-3.7985,-1.2162,0;-4.5047,-1.1816,0;-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;.4346,-2.7203,0;-3.1268,-1.9571,0;-.8147,-1.0498,0;

Duplicates CHEMBL103748_s0_t0;CHEMBL103748_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103748_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103748_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103748_s0_t0.sdf

Formula	C₃₃H₄₉N₅O
MW	531.78
InChIKey	RCULOSCHYKAFES-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	91
Rotat_Bonds	18
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	10.21
logP	8.8986
PSA	75.6
MR	165.365
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.60501
PM7_Total_Energy_ev	-5940.53384
PM7_Electronic_Energy_ev	-63863.84844
PM7_Dipole_Debye	7.21741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-0.461
PM7_COSMO_Area_square_ang	597.29
PM7_COSMO_Volue_cubic_ang	737.26
PM7_Electron_Affinity_ev	0.461
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	8.181
PM7_Global_Hardness_ev	4.0905
PM7_Global_Softness_ev	0.2444688913335778
PM7_Chemical_Potential_ev	-4.5515
PM7_Electronigativity_ev	4.5515
PM7_Back_Donation_Energy_ev	-1.022625
PM7_Electrophilicity_ev	2.5322273866275515
OPENEYE_Name	(2~{S})-~{N}-(2,6-diisopropylphenyl)-2-(1-dodecyl-2,3-diaza-1-azonia-4-azanidacyclopenta-2,5-dien-5-yl)-2-phenyl-acetamide
SMILES	c1ccc(cc1)C(c2[n-]nn[n+]2CCCCCCCCCCCC)C(=O)Nc3c(cccc3C(C)C)C(C)C
Canonical_SMILES	CCCCCCCCCCCCn1nn[nH]c1[C@@H](C(=O)Nc1c(cccc1C(C)C)C(C)C)c1ccccc1
InChI	1/C33H49N5O/c1-6-7-8-9-10-11-12-13-14-18-24-38-32(35-36-37-38)30(27-20-16-15-17-21-27)33(39)34-31-28(25(2)3)22-19-23-29(31)26(4)5/h15-17,19-23,25-26,30H,6-14,18,24H2,1-5H3,(H,34,39)/f/h34H
InChI_3D	1S/C33H50N5O/c1-6-7-8-9-10-11-12-13-14-18-24-38-32(35-36-37-38)30(27-20-16-15-17-21-27)33(39)34-31-28(25(2)3)22-19-23-29(31)26(4)5/h15-17,19-23,25-26,30H,6-14,18,24H2,1-5H3,(H,34,39)(H,35,36,37)/t30-/m0/s1
AuxInfo	1/5/N:15,16,17,18,19,20,21,22,23,24,25,26,27,28,1,2,3,29,4,5,6,7,8,30,32,33,9,10,11,31,12,13,14,38,34,35,36,37,39/E:(2,3,4,5)(16,17)(20,21)(22,23)(25,26)(28,29)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;;;;;;;;s15;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s9s13s14;s10s16s17;s11s18s19;s13;s34;d35;d13s30s36;s12s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;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;s29;s29;s30;s30;s31;s32;s33;s38;/rC:-5.2414,1.7005,0;-5.0359,.7218,0;-4.5005,2.3721,0;-2.4642,-4.7309,0;-4.0798,.4116,0;-3.5444,2.0619,0;-1.4855,-4.5253,0;-3.1358,-3.9899,0;-3.3292,1.0801,0;-1.1753,-3.5692,0;-2.8256,-3.0338,0;-1.8438,-2.8186,0;;-1.9732,-.4111,0;-4.2034,7.5832,0;.7428,-4.1883,0;1.516,-3.0042,0;-4.2381,-2.9646,0;-4.1689,-1.552,0;-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;.5374,-3.2097,0;-3.4973,-2.2929,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-1.3037,-1.154,0;-2.9512,-.6195,0;-5.717,1.8548,0;-5.4079,.3876,0;-4.6054,2.861,0;-2.6185,-5.2064,0;-3.9771,-.0777,0;-3.1739,2.3978,0;-1.1513,-4.8973,0;-3.6247,-4.0948,0;-4.2042,8.0832,0;-4.2026,7.0832,0;-4.7034,7.5825,0;.2535,-4.2911,0;1.2321,-4.0856,0;.8455,-4.6777,0;1.4133,-2.5149,0;1.6188,-3.4935,0;2.0054,-2.9015,0;-3.9023,-3.335,0;-4.574,-2.5941,0;-4.6086,-3.3004,0;-4.5393,-1.8879,0;-3.7985,-1.2162,0;-4.5047,-1.1816,0;-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;.4346,-2.7203,0;-3.1268,-1.9571,0;-.8147,-1.0498,0;
Duplicates	CHEMBL103748_s0_t0;CHEMBL103748_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103748_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103748_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103748_s0_t0.sdf