CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197423_p7 (2540291)

Formula C₃₅H₄₉N₄O₂

MW 557.8

InChIKey BIUUJLULXZZYPF-HBHDWQRPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 90

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 96

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.65

logP 7.7658

PSA 62.81

MR 176.121

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.91288

PM7_Total_Energy_ev -6288.71688

PM7_Electronic_Energy_ev -72668.1367

PM7_Dipole_Debye 36.631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.988

PM7_LUMO_Energy_ev -4.05

PM7_COSMO_Area_square_ang 530.31

PM7_COSMO_Volue_cubic_ang 705.69

PM7_Electron_Affinity_ev 4.05

PM7_Ionization_Energy_ev 9.988

PM7_Energy_Gap_ev 5.938

PM7_Global_Hardness_ev 2.969

PM7_Global_Softness_ev 0.33681374200067365

PM7_Chemical_Potential_ev -7.019

PM7_Electronigativity_ev 7.019

PM7_Back_Donation_Energy_ev -0.74225

PM7_Electrophilicity_ev 8.296793701583024

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

SMILES c1c2c(c(c3c1nco3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)N7CC[NH+](CC7)C)C)C)C)C

Canonical_SMILES C[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=Cc1c3cc2ncoc2c1C)C

InChI 1/C35H48N4O2/c1-23-24-8-10-33(4)26(25(24)20-27-29(23)41-22-36-27)9-11-34(5)28-21-32(3,14-12-31(28,2)13-15-35(33,34)6)37-30(40)39-18-16-38(7)17-19-39/h8-10,20,22,28H,11-19,21H2,1-7H3,(H,37,40)/p+1/fC35H49N4O2/h37-38H/q+1

InChI_3D 1S/C35H48N4O2/c1-23-24-8-10-33(4)26(25(24)20-27-29(23)41-22-36-27)9-11-34(5)28-21-32(3,14-12-31(28,2)13-15-35(33,34)6)37-30(40)39-18-16-38(7)17-19-39/h8-10,20,22,28H,11-19,21H2,1-7H3,(H,37,40)/p+1/t28-,31-,32-,33-,34+,35-/m1/s1

AuxInfo 1/1/N:29,32,34,30,31,33,35,8,10,9,13,16,14,17,15,21,22,19,20,1,18,2,5,4,3,11,6,23,7,12,26,28,24,25,27,36,39,38,37,40,41/E:(16,17)(18,19)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;d4;s1;s5d6;s4;d8;;s3d10;;s10;;s14;;s16;;;;s19;s20;s18;s9s11;s13s23;s14s16s23;s15s24s25;s17s18;s5;s24;s25;s26;s27;s28;;d2s6;s12s19s20;s21s22s35;s12s28;d12;s2s7;s1;s2;s8;s9;s10;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;s35;s39;s38;/rC:3.7855,-9.3858,0;4.985,-11.6976,0;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;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;5.0547,-10.7001,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;.0014,-1.9976,0;4.0147,-11.9395,0;4.1069,-9.0027,0;5.368,-12.019,0;.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;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;-.5822,3.2334,0;2.1664,-1.7476,0;1.1895,1.895,0;

Duplicates CHEMBL5197423_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197423_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197423_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197423_p7.sdf

Formula	C₃₅H₄₉N₄O₂
MW	557.8
InChIKey	BIUUJLULXZZYPF-HBHDWQRPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	90
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	96
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.65
logP	7.7658
PSA	62.81
MR	176.121
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.91288
PM7_Total_Energy_ev	-6288.71688
PM7_Electronic_Energy_ev	-72668.1367
PM7_Dipole_Debye	36.631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.988
PM7_LUMO_Energy_ev	-4.05
PM7_COSMO_Area_square_ang	530.31
PM7_COSMO_Volue_cubic_ang	705.69
PM7_Electron_Affinity_ev	4.05
PM7_Ionization_Energy_ev	9.988
PM7_Energy_Gap_ev	5.938
PM7_Global_Hardness_ev	2.969
PM7_Global_Softness_ev	0.33681374200067365
PM7_Chemical_Potential_ev	-7.019
PM7_Electronigativity_ev	7.019
PM7_Back_Donation_Energy_ev	-0.74225
PM7_Electrophilicity_ev	8.296793701583024
OPENEYE_Name	~{N}-[(1~{S},2~{S},5~{S},8~{R},10~{R},11~{S})-1,2,5,8,11,22-hexamethyl-20-oxa-18-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,21}]pentacosa-13,15,17(21),18,22,24-hexaen-8-yl]-4-methyl-piperazin-4-ium-1-carboxamide
SMILES	c1c2c(c(c3c1nco3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)N7CC[NH+](CC7)C)C)C)C)C
Canonical_SMILES	C[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=Cc1c3cc2ncoc2c1C)C
InChI	1/C35H48N4O2/c1-23-24-8-10-33(4)26(25(24)20-27-29(23)41-22-36-27)9-11-34(5)28-21-32(3,14-12-31(28,2)13-15-35(33,34)6)37-30(40)39-18-16-38(7)17-19-39/h8-10,20,22,28H,11-19,21H2,1-7H3,(H,37,40)/p+1/fC35H49N4O2/h37-38H/q+1
InChI_3D	1S/C35H48N4O2/c1-23-24-8-10-33(4)26(25(24)20-27-29(23)41-22-36-27)9-11-34(5)28-21-32(3,14-12-31(28,2)13-15-35(33,34)6)37-30(40)39-18-16-38(7)17-19-39/h8-10,20,22,28H,11-19,21H2,1-7H3,(H,37,40)/p+1/t28-,31-,32-,33-,34+,35-/m1/s1
AuxInfo	1/1/N:29,32,34,30,31,33,35,8,10,9,13,16,14,17,15,21,22,19,20,1,18,2,5,4,3,11,6,23,7,12,26,28,24,25,27,36,39,38,37,40,41/E:(16,17)(18,19)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;d4;s1;s5d6;s4;d8;;s3d10;;s10;;s14;;s16;;;;s19;s20;s18;s9s11;s13s23;s14s16s23;s15s24s25;s17s18;s5;s24;s25;s26;s27;s28;;d2s6;s12s19s20;s21s22s35;s12s28;d12;s2s7;s1;s2;s8;s9;s10;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;s35;s39;s38;/rC:3.7855,-9.3858,0;4.985,-11.6976,0;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;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;5.0547,-10.7001,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;.0014,-1.9976,0;4.0147,-11.9395,0;4.1069,-9.0027,0;5.368,-12.019,0;.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;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;-.5822,3.2334,0;2.1664,-1.7476,0;1.1895,1.895,0;
Duplicates	CHEMBL5197423_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197423_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197423_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197423_p7.sdf