CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196554_p0 (2539356)

Formula C₃₄H₄₆N₄O₂

MW 542.76

InChIKey JJUGOCPWVQARCF-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 40

Number_Rings 7

Number_Bonds 92

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.27

logP 7.6003

PSA 70.4

MR 170.257

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.8568

PM7_Total_Energy_ev -6131.64947

PM7_Electronic_Energy_ev -69181.06274

PM7_Dipole_Debye 3.111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.753

PM7_LUMO_Energy_ev -0.652

PM7_COSMO_Area_square_ang 514.91

PM7_COSMO_Volue_cubic_ang 673.8

PM7_Electron_Affinity_ev 0.652

PM7_Ionization_Energy_ev 8.753

PM7_Energy_Gap_ev 8.101

PM7_Global_Hardness_ev 4.0505

PM7_Global_Softness_ev 0.2468831008517467

PM7_Chemical_Potential_ev -4.7025

PM7_Electronigativity_ev 4.7025

PM7_Back_Donation_Energy_ev -1.012625

PM7_Electrophilicity_ev 2.7297254968522404

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]piperazine-1-carboxamide

SMILES c1c2c(c(c3c1nco3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)N7CCNCC7)C)C)C)C

Canonical_SMILES O=C(N1CCNCC1)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/C34H46N4O2/c1-22-23-7-9-32(4)25(24(23)19-26-28(22)40-21-36-26)8-10-33(5)27-20-31(3,37-29(39)38-17-15-35-16-18-38)13-11-30(27,2)12-14-34(32,33)6/h7-9,19,21,27,35H,10-18,20H2,1-6H3,(H,37,39)/f/h37H

InChI_3D 1S/C34H46N4O2/c1-22-23-7-9-32(4)25(24(23)19-26-28(22)40-21-36-26)8-10-33(5)27-20-31(3,37-29(39)38-17-15-35-16-18-38)13-11-30(27,2)12-14-34(32,33)6/h7-9,19,21,27,35H,10-18,20H2,1-6H3,(H,37,39)/t27-,30-,31-,32-,33+,34-/m1/s1

AuxInfo 1/1/N:29,32,34,30,31,33,8,10,9,13,16,14,17,15,19,20,21,22,1,18,2,5,4,3,11,6,23,7,12,26,28,24,25,27,36,35,38,37,39,40/E:(15,16)(17,18)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19s20;s12s21s22;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;s36;s38;/rC:-5.9075,2.9707,0;-8.3925,2.1909,0;-5.5655,3.9104,0;-6.2082,4.6764,0;-7.193,4.5028,0;-6.8923,2.7971,0;-7.5351,3.5631,0;-5.8662,5.6161,0;-4.8814,5.7898,0;-3.9379,3.318,0;-4.5806,4.0841,0;.8674,2.5126,0;-2.953,3.4917,0;-1.927,6.3107,0;-2.9118,6.1371,0;-.2994,5.7183,0;.3434,4.9523,0;-.9834,3.839,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.6262,4.605,0;-4.2386,5.0237,0;-2.611,4.4313,0;-1.2842,5.5447,0;-3.2538,5.1974,0;.0014,4.0126,0;-7.8358,5.2688,0;-5.2234,4.8501,0;-3.5958,4.2577,0;-.6414,4.7786,0;-4.3787,6.538,0;.9862,3.839,0;-7.4222,1.949,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;1.7334,3.0126,0;-8.4622,3.1885,0;-5.5861,2.5877,0;-8.7755,1.8695,0;-6.1876,5.9992,0;-4.7104,6.2596,0;-4.1089,2.8482,0;-2.4606,3.4048,0;-2.953,2.9917,0;-2.098,6.7806,0;-1.494,6.5607,0;-3.4042,6.2239,0;-2.9118,6.6371,0;-.4704,6.1882,0;.1336,5.9683,0;.6648,5.3353,0;.7764,4.7023,0;-.8124,3.3691,0;-1.4164,3.589,0;-.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;-1.9476,4.988,0;-8.2189,4.9474,0;-7.4528,5.5902,0;-8.1572,5.6519,0;-5.1366,4.3577,0;-5.3103,5.3425,0;-5.7158,4.7633,0;-3.6827,4.7501,0;-3.509,3.7653,0;-4.0882,4.1709,0;-.2584,5.1,0;-1.0244,4.4573,0;-.32,4.3956,0;-4.7617,6.2166,0;-3.9957,6.8594,0;-4.7001,6.921,0;1.073,4.3314,0;.8994,3.3465,0;1.4786,3.7521,0;.8674,-.9976,0;-.4316,2.7626,0;

Duplicates CHEMBL5196554_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196554_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196554_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196554_p0.sdf

Formula	C₃₄H₄₆N₄O₂
MW	542.76
InChIKey	JJUGOCPWVQARCF-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	40
Number_Rings	7
Number_Bonds	92
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.27
logP	7.6003
PSA	70.4
MR	170.257
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.8568
PM7_Total_Energy_ev	-6131.64947
PM7_Electronic_Energy_ev	-69181.06274
PM7_Dipole_Debye	3.111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.753
PM7_LUMO_Energy_ev	-0.652
PM7_COSMO_Area_square_ang	514.91
PM7_COSMO_Volue_cubic_ang	673.8
PM7_Electron_Affinity_ev	0.652
PM7_Ionization_Energy_ev	8.753
PM7_Energy_Gap_ev	8.101
PM7_Global_Hardness_ev	4.0505
PM7_Global_Softness_ev	0.2468831008517467
PM7_Chemical_Potential_ev	-4.7025
PM7_Electronigativity_ev	4.7025
PM7_Back_Donation_Energy_ev	-1.012625
PM7_Electrophilicity_ev	2.7297254968522404
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]piperazine-1-carboxamide
SMILES	c1c2c(c(c3c1nco3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)N7CCNCC7)C)C)C)C
Canonical_SMILES	O=C(N1CCNCC1)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/C34H46N4O2/c1-22-23-7-9-32(4)25(24(23)19-26-28(22)40-21-36-26)8-10-33(5)27-20-31(3,37-29(39)38-17-15-35-16-18-38)13-11-30(27,2)12-14-34(32,33)6/h7-9,19,21,27,35H,10-18,20H2,1-6H3,(H,37,39)/f/h37H
InChI_3D	1S/C34H46N4O2/c1-22-23-7-9-32(4)25(24(23)19-26-28(22)40-21-36-26)8-10-33(5)27-20-31(3,37-29(39)38-17-15-35-16-18-38)13-11-30(27,2)12-14-34(32,33)6/h7-9,19,21,27,35H,10-18,20H2,1-6H3,(H,37,39)/t27-,30-,31-,32-,33+,34-/m1/s1
AuxInfo	1/1/N:29,32,34,30,31,33,8,10,9,13,16,14,17,15,19,20,21,22,1,18,2,5,4,3,11,6,23,7,12,26,28,24,25,27,36,35,38,37,39,40/E:(15,16)(17,18)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19s20;s12s21s22;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;s36;s38;/rC:-5.9075,2.9707,0;-8.3925,2.1909,0;-5.5655,3.9104,0;-6.2082,4.6764,0;-7.193,4.5028,0;-6.8923,2.7971,0;-7.5351,3.5631,0;-5.8662,5.6161,0;-4.8814,5.7898,0;-3.9379,3.318,0;-4.5806,4.0841,0;.8674,2.5126,0;-2.953,3.4917,0;-1.927,6.3107,0;-2.9118,6.1371,0;-.2994,5.7183,0;.3434,4.9523,0;-.9834,3.839,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.6262,4.605,0;-4.2386,5.0237,0;-2.611,4.4313,0;-1.2842,5.5447,0;-3.2538,5.1974,0;.0014,4.0126,0;-7.8358,5.2688,0;-5.2234,4.8501,0;-3.5958,4.2577,0;-.6414,4.7786,0;-4.3787,6.538,0;.9862,3.839,0;-7.4222,1.949,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;1.7334,3.0126,0;-8.4622,3.1885,0;-5.5861,2.5877,0;-8.7755,1.8695,0;-6.1876,5.9992,0;-4.7104,6.2596,0;-4.1089,2.8482,0;-2.4606,3.4048,0;-2.953,2.9917,0;-2.098,6.7806,0;-1.494,6.5607,0;-3.4042,6.2239,0;-2.9118,6.6371,0;-.4704,6.1882,0;.1336,5.9683,0;.6648,5.3353,0;.7764,4.7023,0;-.8124,3.3691,0;-1.4164,3.589,0;-.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;-1.9476,4.988,0;-8.2189,4.9474,0;-7.4528,5.5902,0;-8.1572,5.6519,0;-5.1366,4.3577,0;-5.3103,5.3425,0;-5.7158,4.7633,0;-3.6827,4.7501,0;-3.509,3.7653,0;-4.0882,4.1709,0;-.2584,5.1,0;-1.0244,4.4573,0;-.32,4.3956,0;-4.7617,6.2166,0;-3.9957,6.8594,0;-4.7001,6.921,0;1.073,4.3314,0;.8994,3.3465,0;1.4786,3.7521,0;.8674,-.9976,0;-.4316,2.7626,0;
Duplicates	CHEMBL5196554_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196554_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196554_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196554_p0.sdf