CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186869_p0_t0 (2528744)

Formula C₃₇H₆₀N₄

MW 560.91

InChIKey DBXZFUFQMFBOPW-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 107

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.46

logP 8.2361

PSA 43.95

MR 177.939

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.01568

PM7_Total_Energy_ev -6099.3269

PM7_Electronic_Energy_ev -79733.45404

PM7_Dipole_Debye 2.95644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev 0.933

PM7_COSMO_Area_square_ang 536.78

PM7_COSMO_Volue_cubic_ang 762.46

PM7_Electron_Affinity_ev -0.933

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 9.467

PM7_Global_Hardness_ev 4.7335

PM7_Global_Softness_ev 0.21126016689553184

PM7_Chemical_Potential_ev -3.8005

PM7_Electronigativity_ev 3.8005

PM7_Back_Donation_Energy_ev -1.183375

PM7_Electrophilicity_ev 1.5256998257103622

OPENEYE_Name (1~{R},2~{R},10~{R},13~{R},14~{R},17~{S},20~{R},21~{R},22~{R})-20-isopropenyl-2,9,9,13,14-pentamethyl-~{N}-[2-[(1~{S},2~{R})-1-methylpyrrolidin-2-yl]ethyl]-6,7-diazahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-4,7-dien-17-amine

SMILES c1c2c(n[nH]1)C(C3CCC4(C(C3(C2)C)CCC5C4(CCC6(C5C(CC6)C(=C)C)NCCC7CCCN7C)C)C)(C)C

Canonical_SMILES CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)Cc2c[nH]nc2C1(C)C)NCC[C@H]1CCCN1C

InChI 1/C37H60N4/c1-24(2)27-13-17-37(38-20-15-26-10-9-21-41(26)8)19-18-35(6)28(31(27)37)11-12-30-34(5)22-25-23-39-40-32(25)33(3,4)29(34)14-16-36(30,35)7/h23,26-31,38H,1,9-22H2,2-8H3,(H,39,40)/f/h39H

InChI_3D 1S/C37H60N4/c1-24(2)27-13-17-37(38-20-15-26-10-9-21-41(26)8)19-18-35(6)28(31(27)37)11-12-30-34(5)22-25-23-39-40-32(25)33(3,4)29(34)14-16-36(30,35)7/h23,26-31,38H,1,9-22H2,2-8H3,(H,39,40)/t26-,27+,28-,29+,30-,31-,34+,35-,36-,37+/m1/s1

AuxInfo 1/1/N:4,29,30,31,32,33,34,35,7,12,9,10,8,11,36,13,15,14,16,37,17,6,1,5,2,23,18,19,20,21,22,3,24,25,26,27,28,41,39,38,40/E:(3,4)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;s2;;;;s9;;s7;s11;;s8;s14;s7;s5s8;s9;s11;s10;s18s19;s12;s3s20;s6s20s21;s14s19;s13s21s26;s15s16s22;s5;s24;s24;s25;s26;s27;;s23;s36;d3;s1s38;s17s23s35;s28s37;s1;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s39;s41;/rC:10.4927,7.4807,0;9.4981,7.3772,0;9.0923,8.2912,0;5.8888,.0546,0;6.4774,.863,0;8.9095,6.5688,0;;4.9008,1.9634,0;7.1435,4.1436,0;7.7322,4.952,0;6.5149,7.694,0;1.0015,0,0;5.9262,6.8856,0;4.749,5.2688,0;4.1584,2.6333,0;4.1603,4.4604,0;-.3065,.9518,0;5.7673,2.4625,0;6.1491,4.2492,0;7.5093,7.5884,0;7.3264,5.866,0;5.5605,3.4408,0;1.3133,.9518,0;8.0979,8.3968,0;7.9151,6.6744,0;5.7434,5.1632,0;6.332,5.9716,0;4.5661,3.5464,0;7.4718,.7574,0;8.5821,10.0785,0;6.5259,9.1656,0;6.9206,6.78,0;6.7378,5.0576,0;4.5918,6.1564,0;.4981,3.2926,0;1.8142,1.8173,0;2.3151,2.6828,0;9.8362,8.9595,0;10.7017,8.4586,0;.5008,1.5426,0;2.8161,3.5483,0;10.8269,7.1087,0;6.0917,-.4024,0;5.3916,.1074,0;8.7711,6.0883,0;9.3586,6.3491,0;.0518,-.4973,0;-.4893,-.1031,0;4.5289,1.6292,0;5.1942,1.5586,0;7.0052,3.6631,0;7.5927,3.924,0;8.0791,4.592,0;8.147,5.2312,0;6.6532,8.1744,0;6.0657,7.9136,0;1.4904,-.1047,0;.9488,-.4972,0;5.5793,7.2456,0;5.5114,6.6064,0;4.8873,5.7493,0;4.2998,5.4884,0;3.7256,2.8838,0;3.864,2.2291,0;3.8134,4.8204,0;3.7455,4.1812,0;-.7634,.7487,0;-.5571,1.3845,0;6.243,2.6165,0;5.6519,4.302,0;8.0065,7.5356,0;7.8236,5.8132,0;6.0494,3.3364,0;1.7697,.7476,0;7.5246,1.2546,0;7.419,.2602,0;7.969,.7046,0;9.0626,9.9401,0;8.1016,10.2168,0;8.7204,10.5589,0;6.3062,8.7164,0;6.7455,9.6147,0;6.0767,9.3852,0;6.9734,7.2772,0;6.8679,6.2828,0;6.4234,6.8328,0;6.7906,5.5548,0;6.685,4.5604,0;7.235,5.0048,0;4.6446,6.6536,0;4.539,5.6592,0;4.0946,6.2091,0;.9981,3.2934,0;-.0019,3.2918,0;.4974,3.7926,0;1.3815,2.0678,0;2.247,1.5668,0;1.8824,2.9332,0;2.7479,2.4323,0;11.1587,8.6615,0;2.5665,3.9816,0;

Duplicates CHEMBL5186869_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186869_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186869_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186869_p0_t0.sdf

Formula	C₃₇H₆₀N₄
MW	560.91
InChIKey	DBXZFUFQMFBOPW-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	107
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.46
logP	8.2361
PSA	43.95
MR	177.939
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.01568
PM7_Total_Energy_ev	-6099.3269
PM7_Electronic_Energy_ev	-79733.45404
PM7_Dipole_Debye	2.95644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	0.933
PM7_COSMO_Area_square_ang	536.78
PM7_COSMO_Volue_cubic_ang	762.46
PM7_Electron_Affinity_ev	-0.933
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	9.467
PM7_Global_Hardness_ev	4.7335
PM7_Global_Softness_ev	0.21126016689553184
PM7_Chemical_Potential_ev	-3.8005
PM7_Electronigativity_ev	3.8005
PM7_Back_Donation_Energy_ev	-1.183375
PM7_Electrophilicity_ev	1.5256998257103622
OPENEYE_Name	(1~{R},2~{R},10~{R},13~{R},14~{R},17~{S},20~{R},21~{R},22~{R})-20-isopropenyl-2,9,9,13,14-pentamethyl-~{N}-[2-[(1~{S},2~{R})-1-methylpyrrolidin-2-yl]ethyl]-6,7-diazahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-4,7-dien-17-amine
SMILES	c1c2c(n[nH]1)C(C3CCC4(C(C3(C2)C)CCC5C4(CCC6(C5C(CC6)C(=C)C)NCCC7CCCN7C)C)C)(C)C
Canonical_SMILES	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)Cc2c[nH]nc2C1(C)C)NCC[C@H]1CCCN1C
InChI	1/C37H60N4/c1-24(2)27-13-17-37(38-20-15-26-10-9-21-41(26)8)19-18-35(6)28(31(27)37)11-12-30-34(5)22-25-23-39-40-32(25)33(3,4)29(34)14-16-36(30,35)7/h23,26-31,38H,1,9-22H2,2-8H3,(H,39,40)/f/h39H
InChI_3D	1S/C37H60N4/c1-24(2)27-13-17-37(38-20-15-26-10-9-21-41(26)8)19-18-35(6)28(31(27)37)11-12-30-34(5)22-25-23-39-40-32(25)33(3,4)29(34)14-16-36(30,35)7/h23,26-31,38H,1,9-22H2,2-8H3,(H,39,40)/t26-,27+,28-,29+,30-,31-,34+,35-,36-,37+/m1/s1
AuxInfo	1/1/N:4,29,30,31,32,33,34,35,7,12,9,10,8,11,36,13,15,14,16,37,17,6,1,5,2,23,18,19,20,21,22,3,24,25,26,27,28,41,39,38,40/E:(3,4)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;s2;;;;s9;;s7;s11;;s8;s14;s7;s5s8;s9;s11;s10;s18s19;s12;s3s20;s6s20s21;s14s19;s13s21s26;s15s16s22;s5;s24;s24;s25;s26;s27;;s23;s36;d3;s1s38;s17s23s35;s28s37;s1;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s39;s41;/rC:10.4927,7.4807,0;9.4981,7.3772,0;9.0923,8.2912,0;5.8888,.0546,0;6.4774,.863,0;8.9095,6.5688,0;;4.9008,1.9634,0;7.1435,4.1436,0;7.7322,4.952,0;6.5149,7.694,0;1.0015,0,0;5.9262,6.8856,0;4.749,5.2688,0;4.1584,2.6333,0;4.1603,4.4604,0;-.3065,.9518,0;5.7673,2.4625,0;6.1491,4.2492,0;7.5093,7.5884,0;7.3264,5.866,0;5.5605,3.4408,0;1.3133,.9518,0;8.0979,8.3968,0;7.9151,6.6744,0;5.7434,5.1632,0;6.332,5.9716,0;4.5661,3.5464,0;7.4718,.7574,0;8.5821,10.0785,0;6.5259,9.1656,0;6.9206,6.78,0;6.7378,5.0576,0;4.5918,6.1564,0;.4981,3.2926,0;1.8142,1.8173,0;2.3151,2.6828,0;9.8362,8.9595,0;10.7017,8.4586,0;.5008,1.5426,0;2.8161,3.5483,0;10.8269,7.1087,0;6.0917,-.4024,0;5.3916,.1074,0;8.7711,6.0883,0;9.3586,6.3491,0;.0518,-.4973,0;-.4893,-.1031,0;4.5289,1.6292,0;5.1942,1.5586,0;7.0052,3.6631,0;7.5927,3.924,0;8.0791,4.592,0;8.147,5.2312,0;6.6532,8.1744,0;6.0657,7.9136,0;1.4904,-.1047,0;.9488,-.4972,0;5.5793,7.2456,0;5.5114,6.6064,0;4.8873,5.7493,0;4.2998,5.4884,0;3.7256,2.8838,0;3.864,2.2291,0;3.8134,4.8204,0;3.7455,4.1812,0;-.7634,.7487,0;-.5571,1.3845,0;6.243,2.6165,0;5.6519,4.302,0;8.0065,7.5356,0;7.8236,5.8132,0;6.0494,3.3364,0;1.7697,.7476,0;7.5246,1.2546,0;7.419,.2602,0;7.969,.7046,0;9.0626,9.9401,0;8.1016,10.2168,0;8.7204,10.5589,0;6.3062,8.7164,0;6.7455,9.6147,0;6.0767,9.3852,0;6.9734,7.2772,0;6.8679,6.2828,0;6.4234,6.8328,0;6.7906,5.5548,0;6.685,4.5604,0;7.235,5.0048,0;4.6446,6.6536,0;4.539,5.6592,0;4.0946,6.2091,0;.9981,3.2934,0;-.0019,3.2918,0;.4974,3.7926,0;1.3815,2.0678,0;2.247,1.5668,0;1.8824,2.9332,0;2.7479,2.4323,0;11.1587,8.6615,0;2.5665,3.9816,0;
Duplicates	CHEMBL5186869_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186869_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186869_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186869_p0_t0.sdf