CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102991 (3098)

Formula C₂₅H₄₁NO₃

MW 403.6

InChIKey NFRKACJUZYOBMM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 11

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.82

logP 5.5736

PSA 49.77

MR 125.795

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.92562

PM7_Total_Energy_ev -4697.18385

PM7_Electronic_Energy_ev -42923.64825

PM7_Dipole_Debye 3.78451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.653

PM7_LUMO_Energy_ev 0.003

PM7_COSMO_Area_square_ang 470.5

PM7_COSMO_Volue_cubic_ang 550.49

PM7_Electron_Affinity_ev -0.003

PM7_Ionization_Energy_ev 8.653

PM7_Energy_Gap_ev 8.656

PM7_Global_Hardness_ev 4.328

PM7_Global_Softness_ev 0.23105360443622922

PM7_Chemical_Potential_ev -4.325

PM7_Electronigativity_ev 4.325

PM7_Back_Donation_Energy_ev -1.082

PM7_Electrophilicity_ev 2.16100103974122

OPENEYE_Name (1~{S},2~{S},5~{S})-5-(hydroxymethyl)-2-isopropyl-1-undecyl-5,6-dihydro-2~{H}-4,1-benzoxazocin-3-one

SMILES c1ccc2c(c1)CC(OC(=O)C(N2CCCCCCCCCCC)C(C)C)CO

Canonical_SMILES CCCCCCCCCCCN1[C@@H](C(C)C)C(=O)O[C@@H](Cc2c1cccc2)CO

InChI 1/C25H41NO3/c1-4-5-6-7-8-9-10-11-14-17-26-23-16-13-12-15-21(23)18-22(19-27)29-25(28)24(26)20(2)3/h12-13,15-16,20,22,24,27H,4-11,14,17-19H2,1-3H3

InChI_3D 1S/C25H41NO3/c1-4-5-6-7-8-9-10-11-14-17-26-23-16-13-12-15-21(23)18-22(19-27)29-25(28)24(26)20(2)3/h12-13,15-16,20,22,24,27H,4-11,14,17-19H2,1-3H3/t22-,24-/m0/s1

AuxInfo 1/0/N:11,12,13,15,16,17,18,19,20,21,22,1,2,23,3,4,24,8,14,25,5,10,6,9,7,26,29,27,28/E:(2,3)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7;s8;;;;s10;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s9s12s13;s6s9s24;d7;s7s10;s14;s1;s2;s3;s4;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;/rC:4.1983,-1.0124,0;4.1932,-.0068,0;3.3293,-1.517,0;3.319,.4943,0;2.4608,-1.0213,0;2.4555,-.0157,0;;1.7405,-1.7355,0;.7197,.7145,0;.7094,-1.7253,0;6.2455,11.5623,0;-1.6585,2.0953,0;-.2916,2.458,0;-.8091,-2.5952,0;5.8612,10.6391,0;5.4769,9.7159,0;5.0927,8.7927,0;4.7084,7.8695,0;4.3241,6.9462,0;3.9399,6.023,0;3.5556,5.0998,0;3.1713,4.1766,0;2.787,3.2534,0;2.4028,2.3301,0;-.7937,1.5932,0;1.7303,.7145,0;-.9222,.3867,0;-.0051,-1.0107,0;-1.6768,-3.0923,0;4.6323,-1.2608,0;4.6252,.245,0;3.3312,-2.017,0;3.3157,.9943,0;2.172,-1.9882,0;1.6072,-2.2174,0;.8497,1.1973,0;.8356,-2.2091,0;5.7839,11.7545,0;6.7071,11.3702,0;6.4376,12.024,0;-1.9096,1.6628,0;-1.4075,2.5277,0;-2.0909,2.3463,0;-.724,2.709,0;.1408,2.2069,0;-.0406,2.8904,0;-.5605,-3.0291,0;-1.0576,-2.1614,0;6.3228,10.447,0;5.3996,10.8313,0;5.9385,9.5238,0;5.0153,9.908,0;5.5543,8.6005,0;4.631,8.9848,0;5.17,7.6773,0;4.2468,8.0616,0;4.7857,6.7541,0;3.8625,7.1384,0;4.4015,5.8309,0;3.4782,6.2152,0;4.0172,4.9077,0;3.094,5.2919,0;3.6329,3.9844,0;2.7097,4.3687,0;3.2487,3.0612,0;2.3254,3.4455,0;2.8644,2.138,0;1.9412,2.5223,0;-1.0448,1.1608,0;-1.6784,-3.5923,0;

Duplicates CHEMBL102991

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102991.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102991.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102991.sdf

Formula	C₂₅H₄₁NO₃
MW	403.6
InChIKey	NFRKACJUZYOBMM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	11
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.82
logP	5.5736
PSA	49.77
MR	125.795
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.92562
PM7_Total_Energy_ev	-4697.18385
PM7_Electronic_Energy_ev	-42923.64825
PM7_Dipole_Debye	3.78451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.653
PM7_LUMO_Energy_ev	0.003
PM7_COSMO_Area_square_ang	470.5
PM7_COSMO_Volue_cubic_ang	550.49
PM7_Electron_Affinity_ev	-0.003
PM7_Ionization_Energy_ev	8.653
PM7_Energy_Gap_ev	8.656
PM7_Global_Hardness_ev	4.328
PM7_Global_Softness_ev	0.23105360443622922
PM7_Chemical_Potential_ev	-4.325
PM7_Electronigativity_ev	4.325
PM7_Back_Donation_Energy_ev	-1.082
PM7_Electrophilicity_ev	2.16100103974122
OPENEYE_Name	(1~{S},2~{S},5~{S})-5-(hydroxymethyl)-2-isopropyl-1-undecyl-5,6-dihydro-2~{H}-4,1-benzoxazocin-3-one
SMILES	c1ccc2c(c1)CC(OC(=O)C(N2CCCCCCCCCCC)C(C)C)CO
Canonical_SMILES	CCCCCCCCCCCN1[C@@H](C(C)C)C(=O)O[C@@H](Cc2c1cccc2)CO
InChI	1/C25H41NO3/c1-4-5-6-7-8-9-10-11-14-17-26-23-16-13-12-15-21(23)18-22(19-27)29-25(28)24(26)20(2)3/h12-13,15-16,20,22,24,27H,4-11,14,17-19H2,1-3H3
InChI_3D	1S/C25H41NO3/c1-4-5-6-7-8-9-10-11-14-17-26-23-16-13-12-15-21(23)18-22(19-27)29-25(28)24(26)20(2)3/h12-13,15-16,20,22,24,27H,4-11,14,17-19H2,1-3H3/t22-,24-/m0/s1
AuxInfo	1/0/N:11,12,13,15,16,17,18,19,20,21,22,1,2,23,3,4,24,8,14,25,5,10,6,9,7,26,29,27,28/E:(2,3)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7;s8;;;;s10;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s9s12s13;s6s9s24;d7;s7s10;s14;s1;s2;s3;s4;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;/rC:4.1983,-1.0124,0;4.1932,-.0068,0;3.3293,-1.517,0;3.319,.4943,0;2.4608,-1.0213,0;2.4555,-.0157,0;;1.7405,-1.7355,0;.7197,.7145,0;.7094,-1.7253,0;6.2455,11.5623,0;-1.6585,2.0953,0;-.2916,2.458,0;-.8091,-2.5952,0;5.8612,10.6391,0;5.4769,9.7159,0;5.0927,8.7927,0;4.7084,7.8695,0;4.3241,6.9462,0;3.9399,6.023,0;3.5556,5.0998,0;3.1713,4.1766,0;2.787,3.2534,0;2.4028,2.3301,0;-.7937,1.5932,0;1.7303,.7145,0;-.9222,.3867,0;-.0051,-1.0107,0;-1.6768,-3.0923,0;4.6323,-1.2608,0;4.6252,.245,0;3.3312,-2.017,0;3.3157,.9943,0;2.172,-1.9882,0;1.6072,-2.2174,0;.8497,1.1973,0;.8356,-2.2091,0;5.7839,11.7545,0;6.7071,11.3702,0;6.4376,12.024,0;-1.9096,1.6628,0;-1.4075,2.5277,0;-2.0909,2.3463,0;-.724,2.709,0;.1408,2.2069,0;-.0406,2.8904,0;-.5605,-3.0291,0;-1.0576,-2.1614,0;6.3228,10.447,0;5.3996,10.8313,0;5.9385,9.5238,0;5.0153,9.908,0;5.5543,8.6005,0;4.631,8.9848,0;5.17,7.6773,0;4.2468,8.0616,0;4.7857,6.7541,0;3.8625,7.1384,0;4.4015,5.8309,0;3.4782,6.2152,0;4.0172,4.9077,0;3.094,5.2919,0;3.6329,3.9844,0;2.7097,4.3687,0;3.2487,3.0612,0;2.3254,3.4455,0;2.8644,2.138,0;1.9412,2.5223,0;-1.0448,1.1608,0;-1.6784,-3.5923,0;
Duplicates	CHEMBL102991
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102991.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102991.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102991.sdf