CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102858 (2967)

Formula C₂₅H₄₁NO₃

MW 403.6

InChIKey MVQGUYKZTHVOEH-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 12

Unbranched_Chain 10

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 6.59

logP 5.3558

PSA 49.77

MR 125.954

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.97389

PM7_Total_Energy_ev -4697.15644

PM7_Electronic_Energy_ev -43737.90143

PM7_Dipole_Debye 4.47551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.171

PM7_LUMO_Energy_ev 0.166

PM7_COSMO_Area_square_ang 465.75

PM7_COSMO_Volue_cubic_ang 556.54

PM7_Electron_Affinity_ev -0.166

PM7_Ionization_Energy_ev 8.171

PM7_Energy_Gap_ev 8.337

PM7_Global_Hardness_ev 4.1685

PM7_Global_Softness_ev 0.23989444644356483

PM7_Chemical_Potential_ev -4.0025

PM7_Electronigativity_ev 4.0025

PM7_Back_Donation_Energy_ev -1.042125

PM7_Electrophilicity_ev 1.9215552656830994

OPENEYE_Name (2~{S},5~{S})-9-decyl-5-(hydroxymethyl)-2-isopropyl-1-methyl-5,6-dihydro-2~{H}-4,1-benzoxazocin-3-one

SMILES c1cc(cc2c1CC(OC(=O)C(N2C)C(C)C)CO)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCc1ccc2c(c1)N(C)[C@@H](C(C)C)C(=O)O[C@@H](C2)CO

InChI 1/C25H41NO3/c1-5-6-7-8-9-10-11-12-13-20-14-15-21-17-22(18-27)29-25(28)24(19(2)3)26(4)23(21)16-20/h14-16,19,22,24,27H,5-13,17-18H2,1-4H3

InChI_3D 1S/C25H41NO3/c1-5-6-7-8-9-10-11-12-13-20-14-15-21-17-22(18-27)29-25(28)24(19(2)3)26(4)23(21)16-20/h14-16,19,22,24,27H,5-13,17-18H2,1-4H3/t22-,24-/m0/s1

AuxInfo 1/0/N:11,12,13,14,17,19,21,23,24,22,20,18,15,2,1,3,8,16,25,5,4,10,6,9,7,26,29,27,28/E:(2,3)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4;s7;s8;;;;;s5;s10;s11;s15;s17;s18;s19;s20;s21;s22s23;s9s12s13;s6s9s14;d7;s7s10;s16;s1;s2;s3;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;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:3.3293,-1.517,0;4.1983,-1.0124,0;3.319,.4943,0;2.4608,-1.0213,0;4.1932,-.0068,0;2.4555,-.0157,0;;1.7405,-1.7355,0;.7197,.7145,0;.7094,-1.7253,0;12.8329,5.0286,0;-1.6585,2.0953,0;-.2916,2.458,0;2.1146,1.6377,0;5.0572,.4967,0;-.8091,-2.5952,0;11.969,4.525,0;5.9211,1.0003,0;11.105,4.0215,0;6.7851,1.5038,0;10.241,3.518,0;7.6491,2.0074,0;9.377,3.0144,0;8.5131,2.5109,0;-.7937,1.5932,0;1.7303,.7145,0;-.9222,.3867,0;-.0051,-1.0107,0;-1.6768,-3.0923,0;3.3312,-2.017,0;4.6323,-1.2608,0;3.3157,.9943,0;2.172,-1.9882,0;1.6072,-2.2174,0;.8497,1.1973,0;.8356,-2.2091,0;13.0847,4.5966,0;12.5812,5.4606,0;13.2649,5.2804,0;-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;2.5762,1.4456,0;1.653,1.8299,0;2.3067,2.0993,0;4.8054,.9287,0;5.3089,.0648,0;-.5605,-3.0291,0;-1.0576,-2.1614,0;11.7172,4.957,0;12.2207,4.0931,0;5.6694,1.4323,0;6.1729,.5683,0;10.8532,4.4535,0;11.3568,3.5895,0;6.5333,1.9358,0;7.0369,1.0718,0;10.4928,3.086,0;9.9892,3.95,0;7.3973,2.4393,0;7.9009,1.5754,0;9.6288,2.5824,0;9.1253,3.4464,0;8.2613,2.9429,0;8.7648,2.0789,0;-1.0448,1.1608,0;-1.6784,-3.5923,0;

Duplicates CHEMBL102858

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102858.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102858.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102858.sdf

Formula	C₂₅H₄₁NO₃
MW	403.6
InChIKey	MVQGUYKZTHVOEH-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	12
Unbranched_Chain	10
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	6.59
logP	5.3558
PSA	49.77
MR	125.954
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.97389
PM7_Total_Energy_ev	-4697.15644
PM7_Electronic_Energy_ev	-43737.90143
PM7_Dipole_Debye	4.47551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.171
PM7_LUMO_Energy_ev	0.166
PM7_COSMO_Area_square_ang	465.75
PM7_COSMO_Volue_cubic_ang	556.54
PM7_Electron_Affinity_ev	-0.166
PM7_Ionization_Energy_ev	8.171
PM7_Energy_Gap_ev	8.337
PM7_Global_Hardness_ev	4.1685
PM7_Global_Softness_ev	0.23989444644356483
PM7_Chemical_Potential_ev	-4.0025
PM7_Electronigativity_ev	4.0025
PM7_Back_Donation_Energy_ev	-1.042125
PM7_Electrophilicity_ev	1.9215552656830994
OPENEYE_Name	(2~{S},5~{S})-9-decyl-5-(hydroxymethyl)-2-isopropyl-1-methyl-5,6-dihydro-2~{H}-4,1-benzoxazocin-3-one
SMILES	c1cc(cc2c1CC(OC(=O)C(N2C)C(C)C)CO)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCc1ccc2c(c1)N(C)[C@@H](C(C)C)C(=O)O[C@@H](C2)CO
InChI	1/C25H41NO3/c1-5-6-7-8-9-10-11-12-13-20-14-15-21-17-22(18-27)29-25(28)24(19(2)3)26(4)23(21)16-20/h14-16,19,22,24,27H,5-13,17-18H2,1-4H3
InChI_3D	1S/C25H41NO3/c1-5-6-7-8-9-10-11-12-13-20-14-15-21-17-22(18-27)29-25(28)24(19(2)3)26(4)23(21)16-20/h14-16,19,22,24,27H,5-13,17-18H2,1-4H3/t22-,24-/m0/s1
AuxInfo	1/0/N:11,12,13,14,17,19,21,23,24,22,20,18,15,2,1,3,8,16,25,5,4,10,6,9,7,26,29,27,28/E:(2,3)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4;s7;s8;;;;;s5;s10;s11;s15;s17;s18;s19;s20;s21;s22s23;s9s12s13;s6s9s14;d7;s7s10;s16;s1;s2;s3;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;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:3.3293,-1.517,0;4.1983,-1.0124,0;3.319,.4943,0;2.4608,-1.0213,0;4.1932,-.0068,0;2.4555,-.0157,0;;1.7405,-1.7355,0;.7197,.7145,0;.7094,-1.7253,0;12.8329,5.0286,0;-1.6585,2.0953,0;-.2916,2.458,0;2.1146,1.6377,0;5.0572,.4967,0;-.8091,-2.5952,0;11.969,4.525,0;5.9211,1.0003,0;11.105,4.0215,0;6.7851,1.5038,0;10.241,3.518,0;7.6491,2.0074,0;9.377,3.0144,0;8.5131,2.5109,0;-.7937,1.5932,0;1.7303,.7145,0;-.9222,.3867,0;-.0051,-1.0107,0;-1.6768,-3.0923,0;3.3312,-2.017,0;4.6323,-1.2608,0;3.3157,.9943,0;2.172,-1.9882,0;1.6072,-2.2174,0;.8497,1.1973,0;.8356,-2.2091,0;13.0847,4.5966,0;12.5812,5.4606,0;13.2649,5.2804,0;-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;2.5762,1.4456,0;1.653,1.8299,0;2.3067,2.0993,0;4.8054,.9287,0;5.3089,.0648,0;-.5605,-3.0291,0;-1.0576,-2.1614,0;11.7172,4.957,0;12.2207,4.0931,0;5.6694,1.4323,0;6.1729,.5683,0;10.8532,4.4535,0;11.3568,3.5895,0;6.5333,1.9358,0;7.0369,1.0718,0;10.4928,3.086,0;9.9892,3.95,0;7.3973,2.4393,0;7.9009,1.5754,0;9.6288,2.5824,0;9.1253,3.4464,0;8.2613,2.9429,0;8.7648,2.0789,0;-1.0448,1.1608,0;-1.6784,-3.5923,0;
Duplicates	CHEMBL102858
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102858.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102858.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102858.sdf