CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110230 (11045)

Formula C₂₄H₃₇NO₃

MW 387.56

InChIKey LNHKHXUKNRERNT-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 10

Chiral_Centers 0

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 6.44

logP 6.5287

PSA 55.4

MR 117.717

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.8257

PM7_Total_Energy_ev -4521.25879

PM7_Electronic_Energy_ev -40228.23484

PM7_Dipole_Debye 5.23611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 452.79

PM7_COSMO_Volue_cubic_ang 522.03

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 8.123

PM7_Global_Hardness_ev 4.0615

PM7_Global_Softness_ev 0.24621445278837867

PM7_Chemical_Potential_ev -4.6395

PM7_Electronigativity_ev 4.6395

PM7_Back_Donation_Energy_ev -1.015375

PM7_Electrophilicity_ev 2.649878154622676

OPENEYE_Name 2,2-dimethyl-~{N}-(7-methyl-4-oxo-chroman-8-yl)dodecanamide

SMILES c1cc(c(c2c1C(=O)CCO2)NC(=O)C(C)(C)CCCCCCCCCC)C

Canonical_SMILES CCCCCCCCCCC(C(=O)Nc1c(C)ccc2c1OCCC2=O)(C)C

InChI 1/C24H37NO3/c1-5-6-7-8-9-10-11-12-16-24(3,4)23(27)25-21-18(2)13-14-19-20(26)15-17-28-22(19)21/h13-14H,5-12,15-17H2,1-4H3,(H,25,27)/f/h25H

InChI_3D 1S/C24H37NO3/c1-5-6-7-8-9-10-11-12-16-24(3,4)23(27)25-21-18(2)13-14-19-20(26)15-17-28-22(19)21/h13-14H,5-12,15-17H2,1-4H3,(H,25,27)

AuxInfo 1/1/N:12,11,13,14,15,16,17,18,19,20,21,22,2,1,9,23,10,4,3,7,5,6,8,24,25,26,27,28/E:(3,4)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s3;;s7;s9;s4;;;;s12;s15;s16;s17;s18;s19;s20;s21;s22;s8s13s14s23;s5s8;d7;d8;s6s10;s1;s2;s9;s9;s10;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;s25;/rC:.868,-.4978,0;;1.736,-.0012,0;0,1.0057,0;.868,1.5138,0;1.7374,1.0057,0;2.6026,-.5032,0;1.7335,3.0141,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8675,1.5031,0;1.7296,14.0141,0;.7331,4.0138,0;2.7331,4.0145,0;1.73,13.0141,0;1.7303,12.0141,0;1.7307,11.0141,0;1.731,10.0141,0;1.7314,9.0141,0;1.7317,8.0141,0;1.7321,7.0141,0;1.7324,6.0141,0;1.7328,5.0141,0;1.7331,4.0141,0;.8676,2.5138,0;2.5999,-1.5032,0;2.5997,2.5144,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-1.1162,1.0693,0;-1.3013,1.7518,0;-.6188,1.9369,0;2.2296,14.0143,0;1.2296,14.0139,0;1.7295,14.5141,0;.7333,3.5138,0;.2331,4.0136,0;.733,4.5138,0;2.733,4.5145,0;2.7333,3.5145,0;3.2331,4.0146,0;1.23,13.0139,0;2.23,13.0143,0;1.2303,12.0139,0;2.2303,12.0143,0;1.2307,11.0139,0;2.2307,11.0143,0;1.231,10.0139,0;2.231,10.0143,0;1.2314,9.0139,0;2.2314,9.0143,0;2.2317,8.0143,0;1.2317,8.0139,0;2.2321,7.0143,0;1.2321,7.0139,0;2.2324,6.0143,0;1.2324,6.0139,0;2.2328,5.0143,0;1.2328,5.0139,0;.4345,2.7636,0;

Duplicates CHEMBL110230

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110230.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110230.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110230.sdf

Formula	C₂₄H₃₇NO₃
MW	387.56
InChIKey	LNHKHXUKNRERNT-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	10
Chiral_Centers	0
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	6.44
logP	6.5287
PSA	55.4
MR	117.717
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.8257
PM7_Total_Energy_ev	-4521.25879
PM7_Electronic_Energy_ev	-40228.23484
PM7_Dipole_Debye	5.23611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	452.79
PM7_COSMO_Volue_cubic_ang	522.03
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	8.123
PM7_Global_Hardness_ev	4.0615
PM7_Global_Softness_ev	0.24621445278837867
PM7_Chemical_Potential_ev	-4.6395
PM7_Electronigativity_ev	4.6395
PM7_Back_Donation_Energy_ev	-1.015375
PM7_Electrophilicity_ev	2.649878154622676
OPENEYE_Name	2,2-dimethyl-~{N}-(7-methyl-4-oxo-chroman-8-yl)dodecanamide
SMILES	c1cc(c(c2c1C(=O)CCO2)NC(=O)C(C)(C)CCCCCCCCCC)C
Canonical_SMILES	CCCCCCCCCCC(C(=O)Nc1c(C)ccc2c1OCCC2=O)(C)C
InChI	1/C24H37NO3/c1-5-6-7-8-9-10-11-12-16-24(3,4)23(27)25-21-18(2)13-14-19-20(26)15-17-28-22(19)21/h13-14H,5-12,15-17H2,1-4H3,(H,25,27)/f/h25H
InChI_3D	1S/C24H37NO3/c1-5-6-7-8-9-10-11-12-16-24(3,4)23(27)25-21-18(2)13-14-19-20(26)15-17-28-22(19)21/h13-14H,5-12,15-17H2,1-4H3,(H,25,27)
AuxInfo	1/1/N:12,11,13,14,15,16,17,18,19,20,21,22,2,1,9,23,10,4,3,7,5,6,8,24,25,26,27,28/E:(3,4)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s3;;s7;s9;s4;;;;s12;s15;s16;s17;s18;s19;s20;s21;s22;s8s13s14s23;s5s8;d7;d8;s6s10;s1;s2;s9;s9;s10;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;s25;/rC:.868,-.4978,0;;1.736,-.0012,0;0,1.0057,0;.868,1.5138,0;1.7374,1.0057,0;2.6026,-.5032,0;1.7335,3.0141,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8675,1.5031,0;1.7296,14.0141,0;.7331,4.0138,0;2.7331,4.0145,0;1.73,13.0141,0;1.7303,12.0141,0;1.7307,11.0141,0;1.731,10.0141,0;1.7314,9.0141,0;1.7317,8.0141,0;1.7321,7.0141,0;1.7324,6.0141,0;1.7328,5.0141,0;1.7331,4.0141,0;.8676,2.5138,0;2.5999,-1.5032,0;2.5997,2.5144,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-1.1162,1.0693,0;-1.3013,1.7518,0;-.6188,1.9369,0;2.2296,14.0143,0;1.2296,14.0139,0;1.7295,14.5141,0;.7333,3.5138,0;.2331,4.0136,0;.733,4.5138,0;2.733,4.5145,0;2.7333,3.5145,0;3.2331,4.0146,0;1.23,13.0139,0;2.23,13.0143,0;1.2303,12.0139,0;2.2303,12.0143,0;1.2307,11.0139,0;2.2307,11.0143,0;1.231,10.0139,0;2.231,10.0143,0;1.2314,9.0139,0;2.2314,9.0143,0;2.2317,8.0143,0;1.2317,8.0139,0;2.2321,7.0143,0;1.2321,7.0139,0;2.2324,6.0143,0;1.2324,6.0139,0;2.2328,5.0143,0;1.2328,5.0139,0;.4345,2.7636,0;
Duplicates	CHEMBL110230
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110230.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110230.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110230.sdf