CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9189_p0 (4149)

Formula C₂₇H₄₆N₂O₂

MW 430.67

InChIKey ZPTJKUUQUDRHTL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 13

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.09

logP 5.3331

PSA 67.51

MR 130.408

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.63852

PM7_Total_Energy_ev -4902.54175

PM7_Electronic_Energy_ev -52334.21275

PM7_Dipole_Debye 3.07553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.046

PM7_LUMO_Energy_ev 2.106

PM7_COSMO_Area_square_ang 432.49

PM7_COSMO_Volue_cubic_ang 565.55

PM7_Electron_Affinity_ev -2.106

PM7_Ionization_Energy_ev 9.046

PM7_Energy_Gap_ev 11.152

PM7_Global_Hardness_ev 5.576

PM7_Global_Softness_ev 0.1793400286944046

PM7_Chemical_Potential_ev -3.47

PM7_Electronigativity_ev 3.47

PM7_Back_Donation_Energy_ev -1.394

PM7_Electrophilicity_ev 1.079707675753228

OPENEYE_Name (1~{S},2~{R},5~{S},7~{S},10~{S},11~{S},14~{S},15~{R},16~{S},17~{R},20~{R},22~{S},24~{R})-7-amino-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{17,22}]pentacosan-22-ol

SMILES C1CC2C(CCC3(C2CC4C3C(C5C(O4)(CC(CN5)C)O)C)C)C6(C1CC(CC6)N)C

Canonical_SMILES N[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@@H]2[C@H](C)[C@@H]2[C@](O1)(O)C[C@H](CN2)C)C)C

InChI 1/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,29-30H,5-14,28H2,1-4H3

InChI_3D 1S/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,29-30H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24-,25+,26+,27+/m1/s1

AuxInfo 1/0/N:24,25,26,27,1,2,4,3,6,5,7,8,9,10,16,17,11,19,12,13,14,20,15,18,21,22,23,29,28,31,30/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;;;s1s7;s2;s3s12;s8s12;;s9s10;s15;s17;s4s7;s8s15;s6s11s13;s5s14s15;s9s18;s16;s17;s21;s22;s10s18;s19;s20s23;s23;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;s29;s31;/rC:-.8751,-2.515,0;-1.754,-3.0151,0;-3.5002,-.9849,0;-.8734,.5061,0;-4.3748,-1.4917,0;-1.7411,.006,0;-.0052,-1.0051,0;-4.3752,-4.528,0;-7.8974,-4.5365,0;-8.7781,-3.006,0;-.8766,-1.5023,0;-2.6251,-2.5051,0;-2.6176,-1.4935,0;-3.4987,-3.0119,0;-5.2608,-3.0051,0;-8.7794,-4.027,0;-6.1402,-2.4905,0;-7.0168,-3.0016,0;;-5.2544,-4.019,0;-1.7442,-.994,0;-4.3756,-2.5011,0;-7.016,-4.0218,0;-9.3789,-5.6711,0;-6.7837,-1.725,0;-.8758,-.4981,0;-4.3805,-3.5011,0;-7.8996,-2.4968,0;1.7222,-.3107,0;-6.1333,-4.5289,0;-7.8835,-3.5243,0;-.3826,-2.4287,0;-.7058,-2.9855,0;-1.435,-3.4001,0;-2.0777,-3.3961,0;-3.8221,-.6023,0;-3.1792,-.6015,0;-1.1944,.8895,0;-.5515,.8887,0;-4.8672,-1.5785,0;-4.5462,-1.022,0;-2.2337,-.0797,0;-1.9114,.4761,0;.4876,-.9208,0;.1634,-1.4758,0;-3.9424,-4.7783,0;-4.6256,-4.9608,0;-7.5748,-4.9185,0;-8.2182,-4.92,0;-9.2705,-3.0927,0;-8.9494,-2.5363,0;-1.3102,-1.7512,0;-3.0574,-2.2539,0;-2.186,-1.746,0;-3.1449,-3.3652,0;-5.2578,-2.5051,0;-9.2717,-3.9397,0;-5.8179,-2.1083,0;-6.5832,-3.2505,0;.1723,.4694,0;-5.6885,-3.7708,0;-8.9091,-5.8424,0;-9.8486,-5.4998,0;-9.5502,-6.1409,0;-6.4009,-1.4033,0;-7.1664,-2.0468,0;-7.1054,-1.3423,0;-1.1238,-.0639,0;-.6279,-.9323,0;-.4416,-.2502,0;-3.8805,-3.5036,0;-4.8805,-3.4986,0;-4.383,-4.0011,0;-7.9011,-1.9968,0;2.0451,.071,0;1.8913,-.7813,0;-7.8849,-3.0243,0;

Duplicates ChEBI9189_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9189_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9189_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9189_p0.sdf

Formula	C₂₇H₄₆N₂O₂
MW	430.67
InChIKey	ZPTJKUUQUDRHTL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	13
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.09
logP	5.3331
PSA	67.51
MR	130.408
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.63852
PM7_Total_Energy_ev	-4902.54175
PM7_Electronic_Energy_ev	-52334.21275
PM7_Dipole_Debye	3.07553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.046
PM7_LUMO_Energy_ev	2.106
PM7_COSMO_Area_square_ang	432.49
PM7_COSMO_Volue_cubic_ang	565.55
PM7_Electron_Affinity_ev	-2.106
PM7_Ionization_Energy_ev	9.046
PM7_Energy_Gap_ev	11.152
PM7_Global_Hardness_ev	5.576
PM7_Global_Softness_ev	0.1793400286944046
PM7_Chemical_Potential_ev	-3.47
PM7_Electronigativity_ev	3.47
PM7_Back_Donation_Energy_ev	-1.394
PM7_Electrophilicity_ev	1.079707675753228
OPENEYE_Name	(1~{S},2~{R},5~{S},7~{S},10~{S},11~{S},14~{S},15~{R},16~{S},17~{R},20~{R},22~{S},24~{R})-7-amino-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{17,22}]pentacosan-22-ol
SMILES	C1CC2C(CCC3(C2CC4C3C(C5C(O4)(CC(CN5)C)O)C)C)C6(C1CC(CC6)N)C
Canonical_SMILES	N[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@@H]2[C@H](C)[C@@H]2[C@](O1)(O)C[C@H](CN2)C)C)C
InChI	1/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,29-30H,5-14,28H2,1-4H3
InChI_3D	1S/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,29-30H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24-,25+,26+,27+/m1/s1
AuxInfo	1/0/N:24,25,26,27,1,2,4,3,6,5,7,8,9,10,16,17,11,19,12,13,14,20,15,18,21,22,23,29,28,31,30/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;;;s1s7;s2;s3s12;s8s12;;s9s10;s15;s17;s4s7;s8s15;s6s11s13;s5s14s15;s9s18;s16;s17;s21;s22;s10s18;s19;s20s23;s23;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;s29;s31;/rC:-.8751,-2.515,0;-1.754,-3.0151,0;-3.5002,-.9849,0;-.8734,.5061,0;-4.3748,-1.4917,0;-1.7411,.006,0;-.0052,-1.0051,0;-4.3752,-4.528,0;-7.8974,-4.5365,0;-8.7781,-3.006,0;-.8766,-1.5023,0;-2.6251,-2.5051,0;-2.6176,-1.4935,0;-3.4987,-3.0119,0;-5.2608,-3.0051,0;-8.7794,-4.027,0;-6.1402,-2.4905,0;-7.0168,-3.0016,0;;-5.2544,-4.019,0;-1.7442,-.994,0;-4.3756,-2.5011,0;-7.016,-4.0218,0;-9.3789,-5.6711,0;-6.7837,-1.725,0;-.8758,-.4981,0;-4.3805,-3.5011,0;-7.8996,-2.4968,0;1.7222,-.3107,0;-6.1333,-4.5289,0;-7.8835,-3.5243,0;-.3826,-2.4287,0;-.7058,-2.9855,0;-1.435,-3.4001,0;-2.0777,-3.3961,0;-3.8221,-.6023,0;-3.1792,-.6015,0;-1.1944,.8895,0;-.5515,.8887,0;-4.8672,-1.5785,0;-4.5462,-1.022,0;-2.2337,-.0797,0;-1.9114,.4761,0;.4876,-.9208,0;.1634,-1.4758,0;-3.9424,-4.7783,0;-4.6256,-4.9608,0;-7.5748,-4.9185,0;-8.2182,-4.92,0;-9.2705,-3.0927,0;-8.9494,-2.5363,0;-1.3102,-1.7512,0;-3.0574,-2.2539,0;-2.186,-1.746,0;-3.1449,-3.3652,0;-5.2578,-2.5051,0;-9.2717,-3.9397,0;-5.8179,-2.1083,0;-6.5832,-3.2505,0;.1723,.4694,0;-5.6885,-3.7708,0;-8.9091,-5.8424,0;-9.8486,-5.4998,0;-9.5502,-6.1409,0;-6.4009,-1.4033,0;-7.1664,-2.0468,0;-7.1054,-1.3423,0;-1.1238,-.0639,0;-.6279,-.9323,0;-.4416,-.2502,0;-3.8805,-3.5036,0;-4.8805,-3.4986,0;-4.383,-4.0011,0;-7.9011,-1.9968,0;2.0451,.071,0;1.8913,-.7813,0;-7.8849,-3.0243,0;
Duplicates	ChEBI9189_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9189_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9189_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9189_p0.sdf