CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188632_s0 (102941)

Formula C₂₅H₂₉NO₃

MW 391.51

InChIKey SQPNJFONHMQZAK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 4

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 5.47

logP 5.3512

PSA 49.77

MR 119.338

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.967

PM7_Total_Energy_ev -4533.81118

PM7_Electronic_Energy_ev -40406.63064

PM7_Dipole_Debye 3.0516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.569

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 423.73

PM7_COSMO_Volue_cubic_ang 500.12

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 8.569

PM7_Energy_Gap_ev 7.937

PM7_Global_Hardness_ev 3.9685

PM7_Global_Softness_ev 0.25198437696862797

PM7_Chemical_Potential_ev -4.6005

PM7_Electronigativity_ev 4.6005

PM7_Back_Donation_Energy_ev -0.992125

PM7_Electrophilicity_ev 2.6665743038931584

OPENEYE_Name (2~{R})-2-[(~{S})-hydroxy(2-naphthyl)methyl]-~{N}-(3-methoxyphenyl)-~{N}-methyl-hexanamide

SMILES c1ccc2cc(ccc2c1)C(C(C(=O)N(c3cccc(c3)OC)C)CCCC)O

Canonical_SMILES CCCC[C@@H](C(=O)N(c1cccc(c1)OC)C)[C@@H](c1ccc2c(c1)cccc2)O

InChI 1/C25H29NO3/c1-4-5-13-23(25(28)26(2)21-11-8-12-22(17-21)29-3)24(27)20-15-14-18-9-6-7-10-19(18)16-20/h6-12,14-17,23-24,27H,4-5,13H2,1-3H3

InChI_3D 1S/C25H29NO3/c1-4-5-13-23(25(28)26(2)21-11-8-12-22(17-21)29-3)24(27)20-15-14-18-9-6-7-10-19(18)16-20/h6-12,14-17,23-24,27H,4-5,13H2,1-3H3/t23-,24-/m1/s1

AuxInfo 1/0/N:18,19,20,21,22,1,2,3,4,5,8,9,23,6,7,10,11,12,13,14,15,16,25,24,17,26,28,27,29/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d6;d3;s3;;;d4s6;d5s10s12;s7d10;s8d11;d9s11;;;;;s18;s21;s22;s14;s17s23s24;s15s17s19;d17;s24;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;/rC:;0,1.0057,0;7.9514,4.7539,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;7.0877,4.2499,0;8.8228,4.2528,0;2.6012,1.5124,0;7.9579,2.7488,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;7.0865,3.2499,0;8.8305,3.2477,0;5.3545,3.2494,0;2.4876,6.2128,0;6.2209,1.7497,0;9.6991,1.7492,0;2.9879,5.3469,0;3.4881,4.481,0;3.9883,3.6151,0;4.9888,1.8833,0;4.4886,2.7492,0;6.2206,2.7497,0;5.3542,4.2494,0;5.489,1.0174,0;9.6974,2.7492,0;-.4327,-.2506,0;-.4337,1.2544,0;7.9498,5.2539,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;6.6543,4.4992,0;9.2547,4.5049,0;2.5999,2.0124,0;7.9573,2.2488,0;2.9206,6.4629,0;2.0547,5.9626,0;2.2375,6.6457,0;6.7209,1.7498,0;5.7209,1.7495,0;6.221,1.2497,0;9.1991,1.7484,0;10.1991,1.7501,0;9.6999,1.2492,0;2.5549,5.0968,0;3.4208,5.597,0;3.9211,4.7311,0;3.0552,4.2309,0;3.5554,3.365,0;4.4213,3.8652,0;5.4218,2.1334,0;4.0556,2.4991,0;5.2392,.5843,0;

Duplicates ChEBI188632_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188632_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188632_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188632_s0.sdf

Formula	C₂₅H₂₉NO₃
MW	391.51
InChIKey	SQPNJFONHMQZAK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	4
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	5.47
logP	5.3512
PSA	49.77
MR	119.338
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.967
PM7_Total_Energy_ev	-4533.81118
PM7_Electronic_Energy_ev	-40406.63064
PM7_Dipole_Debye	3.0516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.569
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	423.73
PM7_COSMO_Volue_cubic_ang	500.12
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	8.569
PM7_Energy_Gap_ev	7.937
PM7_Global_Hardness_ev	3.9685
PM7_Global_Softness_ev	0.25198437696862797
PM7_Chemical_Potential_ev	-4.6005
PM7_Electronigativity_ev	4.6005
PM7_Back_Donation_Energy_ev	-0.992125
PM7_Electrophilicity_ev	2.6665743038931584
OPENEYE_Name	(2~{R})-2-[(~{S})-hydroxy(2-naphthyl)methyl]-~{N}-(3-methoxyphenyl)-~{N}-methyl-hexanamide
SMILES	c1ccc2cc(ccc2c1)C(C(C(=O)N(c3cccc(c3)OC)C)CCCC)O
Canonical_SMILES	CCCC[C@@H](C(=O)N(c1cccc(c1)OC)C)[C@@H](c1ccc2c(c1)cccc2)O
InChI	1/C25H29NO3/c1-4-5-13-23(25(28)26(2)21-11-8-12-22(17-21)29-3)24(27)20-15-14-18-9-6-7-10-19(18)16-20/h6-12,14-17,23-24,27H,4-5,13H2,1-3H3
InChI_3D	1S/C25H29NO3/c1-4-5-13-23(25(28)26(2)21-11-8-12-22(17-21)29-3)24(27)20-15-14-18-9-6-7-10-19(18)16-20/h6-12,14-17,23-24,27H,4-5,13H2,1-3H3/t23-,24-/m1/s1
AuxInfo	1/0/N:18,19,20,21,22,1,2,3,4,5,8,9,23,6,7,10,11,12,13,14,15,16,25,24,17,26,28,27,29/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d6;d3;s3;;;d4s6;d5s10s12;s7d10;s8d11;d9s11;;;;;s18;s21;s22;s14;s17s23s24;s15s17s19;d17;s24;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;/rC:;0,1.0057,0;7.9514,4.7539,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;7.0877,4.2499,0;8.8228,4.2528,0;2.6012,1.5124,0;7.9579,2.7488,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;7.0865,3.2499,0;8.8305,3.2477,0;5.3545,3.2494,0;2.4876,6.2128,0;6.2209,1.7497,0;9.6991,1.7492,0;2.9879,5.3469,0;3.4881,4.481,0;3.9883,3.6151,0;4.9888,1.8833,0;4.4886,2.7492,0;6.2206,2.7497,0;5.3542,4.2494,0;5.489,1.0174,0;9.6974,2.7492,0;-.4327,-.2506,0;-.4337,1.2544,0;7.9498,5.2539,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;6.6543,4.4992,0;9.2547,4.5049,0;2.5999,2.0124,0;7.9573,2.2488,0;2.9206,6.4629,0;2.0547,5.9626,0;2.2375,6.6457,0;6.7209,1.7498,0;5.7209,1.7495,0;6.221,1.2497,0;9.1991,1.7484,0;10.1991,1.7501,0;9.6999,1.2492,0;2.5549,5.0968,0;3.4208,5.597,0;3.9211,4.7311,0;3.0552,4.2309,0;3.5554,3.365,0;4.4213,3.8652,0;5.4218,2.1334,0;4.0556,2.4991,0;5.2392,.5843,0;
Duplicates	ChEBI188632_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188632_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188632_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188632_s0.sdf