CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184221_s0_p0 (98949)

Formula C₂₂H₂₉NO₃

MW 355.48

InChIKey KGQVWFGIDIZJTQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 3.3904

PSA 49.77

MR 104.422

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.81615

PM7_Total_Energy_ev -4165.37154

PM7_Electronic_Energy_ev -37776.93775

PM7_Dipole_Debye 0.20316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.604

PM7_LUMO_Energy_ev 0.033

PM7_COSMO_Area_square_ang 366.18

PM7_COSMO_Volue_cubic_ang 465.41

PM7_Electron_Affinity_ev -0.033

PM7_Ionization_Energy_ev 8.604

PM7_Energy_Gap_ev 8.637

PM7_Global_Hardness_ev 4.3185

PM7_Global_Softness_ev 0.2315618849137432

PM7_Chemical_Potential_ev -4.2855

PM7_Electronigativity_ev 4.2855

PM7_Back_Donation_Energy_ev -1.079625

PM7_Electrophilicity_ev 2.1263760854463354

OPENEYE_Name [(1~{S},2~{S})-1-benzyl-3-(dimethylamino)-2-hydroxy-2-methyl-1-phenyl-propyl] propanoate

SMILES c1ccc(cc1)CC(c2ccccc2)(C(C)(CN(C)C)O)OC(=O)CC

Canonical_SMILES CCC(=O)O[C@]([C@](CN(C)C)(O)C)(c1ccccc1)Cc1ccccc1

InChI 1/C22H29NO3/c1-5-20(24)26-22(19-14-10-7-11-15-19,21(2,25)17-23(3)4)16-18-12-8-6-9-13-18/h6-15,25H,5,16-17H2,1-4H3

InChI_3D 1S/C22H29NO3/c1-5-20(24)26-22(19-14-10-7-11-15-19,21(2,25)17-23(3)4)16-18-12-8-6-9-13-18/h6-15,25H,5,16-17H2,1-4H3/t21-,22-/m0/s1

AuxInfo 1/0/N:14,15,16,17,19,1,2,3,4,5,6,7,8,9,10,18,20,11,12,13,22,21,23,24,25,26/E:(3,4)(8,9)(10,11)(12,13)(14,15)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s11;s13s14;;s12s18;s15s20s21;s16s17s20;d13;s22;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s25;/rC:;-3.7604,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.8779,0;-3.2629,3.1429,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.8779,0;-2.2577,3.1429,0;0,2.0104,0;-1.75,4.0104,0;-.866,5.5104,0;-.866,7.5104,0;1,5.0104,0;3.5,4.8764,0;3.5,3.1444,0;0,3.0104,0;-.866,6.5104,0;2,4.0104,0;0,4.0104,0;1,4.0104,0;3,4.0104,0;-1.7321,5.0104,0;1,3.0104,0;0,5.0104,0;0,-.5,0;-4.2604,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.3105,0;-3.5135,2.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.3116,0;-2.009,2.7092,0;-1.366,7.5104,0;-.366,7.5104,0;-.866,8.0104,0;.5,5.0104,0;1.5,5.0104,0;1,5.5104,0;3.933,4.6264,0;3.067,5.1264,0;3.75,5.3094,0;3.067,2.8944,0;3.75,2.7114,0;3.933,3.3944,0;-.5,3.0104,0;.5,3.0104,0;-1.366,6.5104,0;-.366,6.5104,0;2,4.5104,0;2,3.5104,0;1.433,2.7604,0;

Duplicates ChEBI184221_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184221_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184221_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184221_s0_p0.sdf

Formula	C₂₂H₂₉NO₃
MW	355.48
InChIKey	KGQVWFGIDIZJTQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	3.3904
PSA	49.77
MR	104.422
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.81615
PM7_Total_Energy_ev	-4165.37154
PM7_Electronic_Energy_ev	-37776.93775
PM7_Dipole_Debye	0.20316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.604
PM7_LUMO_Energy_ev	0.033
PM7_COSMO_Area_square_ang	366.18
PM7_COSMO_Volue_cubic_ang	465.41
PM7_Electron_Affinity_ev	-0.033
PM7_Ionization_Energy_ev	8.604
PM7_Energy_Gap_ev	8.637
PM7_Global_Hardness_ev	4.3185
PM7_Global_Softness_ev	0.2315618849137432
PM7_Chemical_Potential_ev	-4.2855
PM7_Electronigativity_ev	4.2855
PM7_Back_Donation_Energy_ev	-1.079625
PM7_Electrophilicity_ev	2.1263760854463354
OPENEYE_Name	[(1~{S},2~{S})-1-benzyl-3-(dimethylamino)-2-hydroxy-2-methyl-1-phenyl-propyl] propanoate
SMILES	c1ccc(cc1)CC(c2ccccc2)(C(C)(CN(C)C)O)OC(=O)CC
Canonical_SMILES	CCC(=O)O[C@]([C@](CN(C)C)(O)C)(c1ccccc1)Cc1ccccc1
InChI	1/C22H29NO3/c1-5-20(24)26-22(19-14-10-7-11-15-19,21(2,25)17-23(3)4)16-18-12-8-6-9-13-18/h6-15,25H,5,16-17H2,1-4H3
InChI_3D	1S/C22H29NO3/c1-5-20(24)26-22(19-14-10-7-11-15-19,21(2,25)17-23(3)4)16-18-12-8-6-9-13-18/h6-15,25H,5,16-17H2,1-4H3/t21-,22-/m0/s1
AuxInfo	1/0/N:14,15,16,17,19,1,2,3,4,5,6,7,8,9,10,18,20,11,12,13,22,21,23,24,25,26/E:(3,4)(8,9)(10,11)(12,13)(14,15)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s11;s13s14;;s12s18;s15s20s21;s16s17s20;d13;s22;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s25;/rC:;-3.7604,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.8779,0;-3.2629,3.1429,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.8779,0;-2.2577,3.1429,0;0,2.0104,0;-1.75,4.0104,0;-.866,5.5104,0;-.866,7.5104,0;1,5.0104,0;3.5,4.8764,0;3.5,3.1444,0;0,3.0104,0;-.866,6.5104,0;2,4.0104,0;0,4.0104,0;1,4.0104,0;3,4.0104,0;-1.7321,5.0104,0;1,3.0104,0;0,5.0104,0;0,-.5,0;-4.2604,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.3105,0;-3.5135,2.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.3116,0;-2.009,2.7092,0;-1.366,7.5104,0;-.366,7.5104,0;-.866,8.0104,0;.5,5.0104,0;1.5,5.0104,0;1,5.5104,0;3.933,4.6264,0;3.067,5.1264,0;3.75,5.3094,0;3.067,2.8944,0;3.75,2.7114,0;3.933,3.3944,0;-.5,3.0104,0;.5,3.0104,0;-1.366,6.5104,0;-.366,6.5104,0;2,4.5104,0;2,3.5104,0;1.433,2.7604,0;
Duplicates	ChEBI184221_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184221_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184221_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184221_s0_p0.sdf