CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191062_p0_t0 (2533336)

Formula C₃₆H₅₆N₄O₂

MW 576.86

InChIKey GMWNKQFTDWKVHX-PHLAQJRANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 104

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.09

logP 6.6106

PSA 70.25

MR 174.417

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.09845

PM7_Total_Energy_ev -6513.06312

PM7_Electronic_Energy_ev -81838.08272

PM7_Dipole_Debye 5.6086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.999

PM7_LUMO_Energy_ev 0.853

PM7_COSMO_Area_square_ang 540.16

PM7_COSMO_Volue_cubic_ang 753.73

PM7_Electron_Affinity_ev -0.853

PM7_Ionization_Energy_ev 8.999

PM7_Energy_Gap_ev 9.852

PM7_Global_Hardness_ev 4.926

PM7_Global_Softness_ev 0.20300446609825415

PM7_Chemical_Potential_ev -4.073

PM7_Electronigativity_ev 4.073

PM7_Back_Donation_Energy_ev -1.2315

PM7_Electrophilicity_ev 1.6838539382866422

OPENEYE_Name ~{N}-[(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-6,7-diazahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-4,7-dien-17-yl]-2-morpholino-acetamide

SMILES c1c2c(n[nH]1)C(C3CCC4(C(C3(C2)C)CCC5C4(CCC6(C5C(CC6)C(=C)C)NC(=O)CN7CCOCC7)C)C)(C)C

Canonical_SMILES O=C(N[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)Cc1c(C3(C)C)n[nH]c1)C(=C)C)CN1CCOCC1

InChI 1/C36H56N4O2/c1-23(2)25-10-13-36(38-29(41)22-40-16-18-42-19-17-40)15-14-34(6)26(30(25)36)8-9-28-33(5)20-24-21-37-39-31(24)32(3,4)27(33)11-12-35(28,34)7/h21,25-28,30H,1,8-20,22H2,2-7H3,(H,37,39)(H,38,41)/f/h37-38H

InChI_3D 1S/C36H56N4O2/c1-23(2)25-10-13-36(38-29(41)22-40-16-18-42-19-17-40)15-14-34(6)26(30(25)36)8-9-28-33(5)20-24-21-37-39-31(24)32(3,4)27(33)11-12-35(28,34)7/h21,25-28,30H,1,8-20,22H2,2-7H3,(H,37,39)(H,38,41)/t25-,26+,27-,28+,30+,33-,34+,35+,36-/m0/s1

AuxInfo 1/1/N:4,30,31,32,33,34,35,9,10,8,11,12,14,13,15,16,17,18,19,7,1,36,5,2,20,21,22,23,6,24,3,25,26,27,28,29,38,40,37,39,41,42/E:(3,4)(16,17)(18,19)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;;s2;;;s9;;s11;;s8;s13;;;s16;s17;s5s8;s9;s11;s10;s20s21;s3s22;s7s22s23;s13s21;s12s23s27;s14s15s24;s5;s25;s25;s26;s27;s28;s6;d3;s1s37;s16s17s36;s6s29;d6;s18s19;s1;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s38;s40;/rC:-3.9391,-11.42,0;-3.8346,-10.4255,0;-4.7481,-10.0187,0;3.4919,-6.8239,0;2.6829,-7.4117,0;.8675,-3.2475,0;-3.0255,-9.8377,0;1.5842,-5.8339,0;-.5985,-8.0743,0;-1.4075,-8.6621,0;-4.1481,-7.4419,0;-3.3391,-6.8541,0;-1.7211,-5.6786,0;.915,-5.0908,0;-.9121,-5.0908,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.0842,-6.6999,0;-.703,-7.0798,0;-4.0436,-8.4364,0;-2.321,-8.2554,0;.106,-6.492,0;-4.8526,-9.0242,0;-3.1301,-8.8432,0;-1.6165,-6.6731,0;-2.4256,-7.2609,0;.0015,-5.4975,0;2.7874,-8.4062,0;-6.5348,-9.5066,0;-5.6198,-7.4513,0;-3.2346,-7.8486,0;-.8075,-6.0853,0;-1.512,-7.6676,0;.8675,-2.2475,0;-5.4172,-10.7619,0;-4.9172,-11.6279,0;.8675,-.4975,0;.0015,-3.7475,0;1.7335,-3.7475,0;.8675,1.5129,0;-3.5675,-11.7546,0;3.9486,-7.0273,0;3.4396,-6.3267,0;-2.5449,-9.6999,0;-2.8063,-10.2871,0;1.9187,-5.4623,0;1.9887,-6.1278,0;-.1179,-7.9365,0;-.3793,-8.5237,0;-1.0478,-9.0094,0;-1.6871,-9.0766,0;-4.6288,-7.5797,0;-4.3673,-6.9925,0;-3.6988,-6.5068,0;-3.0595,-6.4396,0;-2.2017,-5.8164,0;-1.9403,-5.2292,0;.665,-4.6578,0;1.3195,-4.7969,0;-1.2717,-4.7434,0;-.6325,-4.6763,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.9296,-7.1755,0;-.2462,-7.2832,0;-3.9913,-8.9337,0;-2.2688,-8.7526,0;.4776,-6.1575,0;2.2901,-8.4585,0;3.2846,-8.354,0;2.8397,-8.9035,0;-6.397,-9.9872,0;-6.6726,-9.0259,0;-7.0155,-9.6444,0;-6.0692,-7.6705,0;-5.1704,-7.2321,0;-5.839,-7.0019,0;-3.7319,-7.9009,0;-2.7373,-7.7964,0;-3.2869,-7.3514,0;-1.1014,-5.6808,0;-.5136,-6.4898,0;-.403,-5.7914,0;-1.3087,-7.2108,0;-1.7154,-8.1244,0;-1.0553,-7.871,0;1.3675,-2.2475,0;.3675,-2.2475,0;-5.1206,-12.0847,0;-.4315,-3.4975,0;

Duplicates CHEMBL5191062_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191062_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191062_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191062_p0_t0.sdf

Formula	C₃₆H₅₆N₄O₂
MW	576.86
InChIKey	GMWNKQFTDWKVHX-PHLAQJRANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	104
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.09
logP	6.6106
PSA	70.25
MR	174.417
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.09845
PM7_Total_Energy_ev	-6513.06312
PM7_Electronic_Energy_ev	-81838.08272
PM7_Dipole_Debye	5.6086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.999
PM7_LUMO_Energy_ev	0.853
PM7_COSMO_Area_square_ang	540.16
PM7_COSMO_Volue_cubic_ang	753.73
PM7_Electron_Affinity_ev	-0.853
PM7_Ionization_Energy_ev	8.999
PM7_Energy_Gap_ev	9.852
PM7_Global_Hardness_ev	4.926
PM7_Global_Softness_ev	0.20300446609825415
PM7_Chemical_Potential_ev	-4.073
PM7_Electronigativity_ev	4.073
PM7_Back_Donation_Energy_ev	-1.2315
PM7_Electrophilicity_ev	1.6838539382866422
OPENEYE_Name	~{N}-[(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-6,7-diazahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-4,7-dien-17-yl]-2-morpholino-acetamide
SMILES	c1c2c(n[nH]1)C(C3CCC4(C(C3(C2)C)CCC5C4(CCC6(C5C(CC6)C(=C)C)NC(=O)CN7CCOCC7)C)C)(C)C
Canonical_SMILES	O=C(N[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)Cc1c(C3(C)C)n[nH]c1)C(=C)C)CN1CCOCC1
InChI	1/C36H56N4O2/c1-23(2)25-10-13-36(38-29(41)22-40-16-18-42-19-17-40)15-14-34(6)26(30(25)36)8-9-28-33(5)20-24-21-37-39-31(24)32(3,4)27(33)11-12-35(28,34)7/h21,25-28,30H,1,8-20,22H2,2-7H3,(H,37,39)(H,38,41)/f/h37-38H
InChI_3D	1S/C36H56N4O2/c1-23(2)25-10-13-36(38-29(41)22-40-16-18-42-19-17-40)15-14-34(6)26(30(25)36)8-9-28-33(5)20-24-21-37-39-31(24)32(3,4)27(33)11-12-35(28,34)7/h21,25-28,30H,1,8-20,22H2,2-7H3,(H,37,39)(H,38,41)/t25-,26+,27-,28+,30+,33-,34+,35+,36-/m0/s1
AuxInfo	1/1/N:4,30,31,32,33,34,35,9,10,8,11,12,14,13,15,16,17,18,19,7,1,36,5,2,20,21,22,23,6,24,3,25,26,27,28,29,38,40,37,39,41,42/E:(3,4)(16,17)(18,19)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;;s2;;;s9;;s11;;s8;s13;;;s16;s17;s5s8;s9;s11;s10;s20s21;s3s22;s7s22s23;s13s21;s12s23s27;s14s15s24;s5;s25;s25;s26;s27;s28;s6;d3;s1s37;s16s17s36;s6s29;d6;s18s19;s1;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s38;s40;/rC:-3.9391,-11.42,0;-3.8346,-10.4255,0;-4.7481,-10.0187,0;3.4919,-6.8239,0;2.6829,-7.4117,0;.8675,-3.2475,0;-3.0255,-9.8377,0;1.5842,-5.8339,0;-.5985,-8.0743,0;-1.4075,-8.6621,0;-4.1481,-7.4419,0;-3.3391,-6.8541,0;-1.7211,-5.6786,0;.915,-5.0908,0;-.9121,-5.0908,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.0842,-6.6999,0;-.703,-7.0798,0;-4.0436,-8.4364,0;-2.321,-8.2554,0;.106,-6.492,0;-4.8526,-9.0242,0;-3.1301,-8.8432,0;-1.6165,-6.6731,0;-2.4256,-7.2609,0;.0015,-5.4975,0;2.7874,-8.4062,0;-6.5348,-9.5066,0;-5.6198,-7.4513,0;-3.2346,-7.8486,0;-.8075,-6.0853,0;-1.512,-7.6676,0;.8675,-2.2475,0;-5.4172,-10.7619,0;-4.9172,-11.6279,0;.8675,-.4975,0;.0015,-3.7475,0;1.7335,-3.7475,0;.8675,1.5129,0;-3.5675,-11.7546,0;3.9486,-7.0273,0;3.4396,-6.3267,0;-2.5449,-9.6999,0;-2.8063,-10.2871,0;1.9187,-5.4623,0;1.9887,-6.1278,0;-.1179,-7.9365,0;-.3793,-8.5237,0;-1.0478,-9.0094,0;-1.6871,-9.0766,0;-4.6288,-7.5797,0;-4.3673,-6.9925,0;-3.6988,-6.5068,0;-3.0595,-6.4396,0;-2.2017,-5.8164,0;-1.9403,-5.2292,0;.665,-4.6578,0;1.3195,-4.7969,0;-1.2717,-4.7434,0;-.6325,-4.6763,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.9296,-7.1755,0;-.2462,-7.2832,0;-3.9913,-8.9337,0;-2.2688,-8.7526,0;.4776,-6.1575,0;2.2901,-8.4585,0;3.2846,-8.354,0;2.8397,-8.9035,0;-6.397,-9.9872,0;-6.6726,-9.0259,0;-7.0155,-9.6444,0;-6.0692,-7.6705,0;-5.1704,-7.2321,0;-5.839,-7.0019,0;-3.7319,-7.9009,0;-2.7373,-7.7964,0;-3.2869,-7.3514,0;-1.1014,-5.6808,0;-.5136,-6.4898,0;-.403,-5.7914,0;-1.3087,-7.2108,0;-1.7154,-8.1244,0;-1.0553,-7.871,0;1.3675,-2.2475,0;.3675,-2.2475,0;-5.1206,-12.0847,0;-.4315,-3.4975,0;
Duplicates	CHEMBL5191062_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191062_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191062_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191062_p0_t0.sdf