CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185282_p7 (2527053)

Formula C₃₆H₅₂N₃O₄

MW 590.82

InChIKey FTVJMSVQYWSFKK-QAHUSZEBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 95

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 101

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.86

logP 6.7158

PSA 75.47

MR 180.586

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.57906

PM7_Total_Energy_ev -6856.488

PM7_Electronic_Energy_ev -81675.40589

PM7_Dipole_Debye 27.4212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.637

PM7_LUMO_Energy_ev -4.047

PM7_COSMO_Area_square_ang 552.38

PM7_COSMO_Volue_cubic_ang 739.02

PM7_Electron_Affinity_ev 4.047

PM7_Ionization_Energy_ev 9.637

PM7_Energy_Gap_ev 5.59

PM7_Global_Hardness_ev 2.795

PM7_Global_Softness_ev 0.35778175313059035

PM7_Chemical_Potential_ev -6.842

PM7_Electronigativity_ev 6.842

PM7_Back_Donation_Energy_ev -0.69875

PM7_Electrophilicity_ev 8.374412164579606

OPENEYE_Name ~{N}-[(1~{S},2~{S},5~{S},8~{R},10~{R},11~{S})-1,2,5,8,11,22-hexamethyl-18,20-dioxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,21}]pentacosa-13,15,17(21),22,24-pentaen-8-yl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carboxamide

SMILES c1c2c(c(c3c1OCO3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)N7CC[NH+](CC7)CCO)C)C)C)C

Canonical_SMILES OCC[N@@H+]1CCN(CC1)C(=O)N[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC=C3[C@@]([C@]1(CC2)C)(C)C=Cc1c3cc2OCOc2c1C)C

InChI 1/C36H51N3O4/c1-24-25-7-9-34(4)27(26(25)21-28-30(24)43-23-42-28)8-10-35(5)29-22-33(3,13-11-32(29,2)12-14-36(34,35)6)37-31(41)39-17-15-38(16-18-39)19-20-40/h7-9,21,29,40H,10-20,22-23H2,1-6H3,(H,37,41)/p+1/fC36H52N3O4/h37-38H/q+1

InChI_3D 1S/C36H51N3O4/c1-24-25-7-9-34(4)27(26(25)21-28-30(24)43-23-42-28)8-10-35(5)29-22-33(3,13-11-32(29,2)12-14-36(34,35)6)37-31(41)39-17-15-38(16-18-39)19-20-40/h7-9,21,29,40H,10-20,22-23H2,1-6H3,(H,37,41)/p+1/t29-,32-,33-,34-,35+,36-/m1/s1

AuxInfo 1/1/N:29,32,34,30,31,33,7,9,8,12,15,13,16,14,20,21,18,19,35,36,1,17,22,4,3,2,10,5,23,6,11,26,28,24,25,27,39,38,37,43,40,41,42/E:(15,16)(17,18)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;s4d5;s3;d7;;s2d9;;s9;;s13;;s15;;;;s18;s19;;s17;s8s10;s12s23;s13s15s23;s14s24s25;s16s17;s4;s24;s25;s26;s27;s28;;s35;s11s18s19;s20s21s35;s11s28;d11;s5s22;s6s22;s36;s1;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s39;s43;s38;/rC:3.7855,-9.3858,0;2.8007,-9.2121,0;2.1579,-9.9782,0;2.5,-10.9178,0;4.1276,-10.3254,0;3.4848,-11.0915,0;1.1731,-9.8045,0;.8311,-8.8648,0;3.1015,-7.5064,0;2.4587,-8.2724,0;.8674,-1.4976,0;2.7595,-6.5667,0;-.1949,-6.0457,0;.1471,-6.9854,0;.1058,-4.34,0;.7486,-3.574,0;2.0754,-4.6873,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;4.985,-11.6976,0;1.4327,-5.4533,0;1.4739,-8.0988,0;1.7747,-6.393,0;.4478,-5.2797,0;1.1319,-7.1591,0;1.7334,-3.7476,0;1.8572,-11.6839,0;1.8159,-9.0385,0;2.1167,-7.3327,0;1.0906,-4.5136,0;.007,-8.4997,0;3.4568,-3.4437,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;.0014,-1.9976,0;5.0547,-10.7001,0;4.0147,-11.9395,0;-1.5486,4.3806,0;4.1069,-9.0027,0;.8517,-10.1875,0;.3387,-8.778,0;3.5939,-7.5932,0;2.7595,-6.0667,0;3.2519,-6.4799,0;-.628,-6.2957,0;-.5163,-5.6627,0;.1471,-7.4854,0;-.3453,-7.0722,0;-.3272,-4.59,0;-.2156,-3.957,0;.3156,-3.324,0;.9196,-3.1041,0;2.5085,-4.4373,0;2.3968,-5.0703,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;5.4847,-11.6802,0;5.0546,-12.1928,0;1.1113,-5.8364,0;2.2402,-12.0053,0;1.4742,-11.3625,0;1.5358,-12.0669,0;1.3461,-9.2095,0;2.2858,-8.8674,0;1.9869,-9.5083,0;2.5865,-7.1617,0;1.6468,-7.5037,0;2.2877,-7.8026,0;.7076,-4.1923,0;1.4737,-4.835,0;1.412,-4.1306,0;-.376,-8.1783,0;.39,-8.821,0;-.3144,-8.8827,0;3.37,-2.9513,0;3.5437,-3.9361,0;3.9492,-3.3569,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;2.1664,-1.7476,0;-2.0408,4.2928,0;1.1895,1.895,0;

Duplicates CHEMBL5185282_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185282_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185282_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185282_p7.sdf

Formula	C₃₆H₅₂N₃O₄
MW	590.82
InChIKey	FTVJMSVQYWSFKK-QAHUSZEBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	95
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	101
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.86
logP	6.7158
PSA	75.47
MR	180.586
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.57906
PM7_Total_Energy_ev	-6856.488
PM7_Electronic_Energy_ev	-81675.40589
PM7_Dipole_Debye	27.4212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.637
PM7_LUMO_Energy_ev	-4.047
PM7_COSMO_Area_square_ang	552.38
PM7_COSMO_Volue_cubic_ang	739.02
PM7_Electron_Affinity_ev	4.047
PM7_Ionization_Energy_ev	9.637
PM7_Energy_Gap_ev	5.59
PM7_Global_Hardness_ev	2.795
PM7_Global_Softness_ev	0.35778175313059035
PM7_Chemical_Potential_ev	-6.842
PM7_Electronigativity_ev	6.842
PM7_Back_Donation_Energy_ev	-0.69875
PM7_Electrophilicity_ev	8.374412164579606
OPENEYE_Name	~{N}-[(1~{S},2~{S},5~{S},8~{R},10~{R},11~{S})-1,2,5,8,11,22-hexamethyl-18,20-dioxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,21}]pentacosa-13,15,17(21),22,24-pentaen-8-yl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carboxamide
SMILES	c1c2c(c(c3c1OCO3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)N7CC[NH+](CC7)CCO)C)C)C)C
Canonical_SMILES	OCC[N@@H+]1CCN(CC1)C(=O)N[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC=C3[C@@]([C@]1(CC2)C)(C)C=Cc1c3cc2OCOc2c1C)C
InChI	1/C36H51N3O4/c1-24-25-7-9-34(4)27(26(25)21-28-30(24)43-23-42-28)8-10-35(5)29-22-33(3,13-11-32(29,2)12-14-36(34,35)6)37-31(41)39-17-15-38(16-18-39)19-20-40/h7-9,21,29,40H,10-20,22-23H2,1-6H3,(H,37,41)/p+1/fC36H52N3O4/h37-38H/q+1
InChI_3D	1S/C36H51N3O4/c1-24-25-7-9-34(4)27(26(25)21-28-30(24)43-23-42-28)8-10-35(5)29-22-33(3,13-11-32(29,2)12-14-36(34,35)6)37-31(41)39-17-15-38(16-18-39)19-20-40/h7-9,21,29,40H,10-20,22-23H2,1-6H3,(H,37,41)/p+1/t29-,32-,33-,34-,35+,36-/m1/s1
AuxInfo	1/1/N:29,32,34,30,31,33,7,9,8,12,15,13,16,14,20,21,18,19,35,36,1,17,22,4,3,2,10,5,23,6,11,26,28,24,25,27,39,38,37,43,40,41,42/E:(15,16)(17,18)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;s4d5;s3;d7;;s2d9;;s9;;s13;;s15;;;;s18;s19;;s17;s8s10;s12s23;s13s15s23;s14s24s25;s16s17;s4;s24;s25;s26;s27;s28;;s35;s11s18s19;s20s21s35;s11s28;d11;s5s22;s6s22;s36;s1;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s39;s43;s38;/rC:3.7855,-9.3858,0;2.8007,-9.2121,0;2.1579,-9.9782,0;2.5,-10.9178,0;4.1276,-10.3254,0;3.4848,-11.0915,0;1.1731,-9.8045,0;.8311,-8.8648,0;3.1015,-7.5064,0;2.4587,-8.2724,0;.8674,-1.4976,0;2.7595,-6.5667,0;-.1949,-6.0457,0;.1471,-6.9854,0;.1058,-4.34,0;.7486,-3.574,0;2.0754,-4.6873,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;4.985,-11.6976,0;1.4327,-5.4533,0;1.4739,-8.0988,0;1.7747,-6.393,0;.4478,-5.2797,0;1.1319,-7.1591,0;1.7334,-3.7476,0;1.8572,-11.6839,0;1.8159,-9.0385,0;2.1167,-7.3327,0;1.0906,-4.5136,0;.007,-8.4997,0;3.4568,-3.4437,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;.0014,-1.9976,0;5.0547,-10.7001,0;4.0147,-11.9395,0;-1.5486,4.3806,0;4.1069,-9.0027,0;.8517,-10.1875,0;.3387,-8.778,0;3.5939,-7.5932,0;2.7595,-6.0667,0;3.2519,-6.4799,0;-.628,-6.2957,0;-.5163,-5.6627,0;.1471,-7.4854,0;-.3453,-7.0722,0;-.3272,-4.59,0;-.2156,-3.957,0;.3156,-3.324,0;.9196,-3.1041,0;2.5085,-4.4373,0;2.3968,-5.0703,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;5.4847,-11.6802,0;5.0546,-12.1928,0;1.1113,-5.8364,0;2.2402,-12.0053,0;1.4742,-11.3625,0;1.5358,-12.0669,0;1.3461,-9.2095,0;2.2858,-8.8674,0;1.9869,-9.5083,0;2.5865,-7.1617,0;1.6468,-7.5037,0;2.2877,-7.8026,0;.7076,-4.1923,0;1.4737,-4.835,0;1.412,-4.1306,0;-.376,-8.1783,0;.39,-8.821,0;-.3144,-8.8827,0;3.37,-2.9513,0;3.5437,-3.9361,0;3.9492,-3.3569,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;2.1664,-1.7476,0;-2.0408,4.2928,0;1.1895,1.895,0;
Duplicates	CHEMBL5185282_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185282_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185282_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185282_p7.sdf