CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50146_p7 (14334)

Formula C₂₀H₃₄NO

MW 304.49

InChIKey RYAUSSKQMZRMAI-RCBWTVDQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.77

logP 4.424

PSA 13.67

MR 100.686

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.34898

PM7_Total_Energy_ev -3391.79084

PM7_Electronic_Energy_ev -28937.93188

PM7_Dipole_Debye 10.87948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.688

PM7_LUMO_Energy_ev -3.677

PM7_COSMO_Area_square_ang 374.01

PM7_COSMO_Volue_cubic_ang 431.95

PM7_Electron_Affinity_ev 3.677

PM7_Ionization_Energy_ev 11.688

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -7.6825

PM7_Electronigativity_ev 7.6825

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 7.367470509299713

OPENEYE_Name (2~{R},6~{S})-4-[(2~{S})-3-(4-~{tert}-butylphenyl)-2-methyl-propyl]-2,6-dimethyl-morpholin-4-ium

SMILES c1cc(ccc1CC(C)C[NH+]2CC(OC(C2)C)C)C(C)(C)C

Canonical_SMILES C[C@@H](Cc1ccc(cc1)C(C)(C)C)C[N@@H+]1C[C@H](C)O[C@@H](C1)C

InChI 1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/p+1/fC20H34NO/h21H/q+1

InChI_3D 1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/p+1/t15-,16-,17+/m0/s1

AuxInfo 1/1/N:13,11,12,14,15,16,1,2,3,4,17,18,7,8,19,9,10,5,6,20,21,22/E:(2,3)(4,5,6)(7,8)(9,10)(13,14)(16,17)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s9;s10;;;;;s5;;s13s17s18;s6s14s15s16;s7s8s18;s9s10;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s21;/rC:3.09,-4.5026,0;4.4202,-3.3886,0;3.7354,-5.2732,0;5.0656,-4.1593,0;3.4357,-3.5642,0;4.7265,-5.1055,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.3457,1.9435,0;2.34,2.6473,0;2.9183,-1.3888,0;4.6018,-6.5142,0;6.1352,-5.2301,0;6.0106,-6.6388,0;2.7936,-2.7975,0;1.5095,-1.2642,0;2.1516,-2.0308,0;5.3685,-5.8721,0;.8675,-.4975,0;.8675,1.5129,0;2.5974,-4.5882,0;4.591,-2.9187,0;3.5626,-5.7424,0;5.5578,-4.0715,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;2.2272,.9174,0;.1235,2.1164,0;-.8149,1.7707,0;-.5186,2.4127,0;2.8092,2.4744,0;1.8708,2.8202,0;2.5129,3.1165,0;3.2393,-1.7721,0;3.3016,-1.0678,0;2.5972,-1.0055,0;4.2808,-6.1308,0;4.9229,-6.8975,0;4.2185,-6.8352,0;6.4562,-5.6134,0;5.8141,-4.8468,0;6.5185,-4.9091,0;5.6272,-6.9598,0;6.3939,-6.3178,0;6.3316,-7.0221,0;3.177,-2.4765,0;2.4103,-3.1185,0;1.1262,-1.5852,0;1.8929,-.9431,0;1.7683,-2.3519,0;.5465,-.8808,0;

Duplicates ChEBI50146_p7;ChEBI50147_p7;ChEBI50148_s0_p7;ChEBI50150_s0_p7;ChEBI50153_s0_p7;ChEBI143732_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50146_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50146_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50146_p7.sdf

Formula	C₂₀H₃₄NO
MW	304.49
InChIKey	RYAUSSKQMZRMAI-RCBWTVDQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.77
logP	4.424
PSA	13.67
MR	100.686
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.34898
PM7_Total_Energy_ev	-3391.79084
PM7_Electronic_Energy_ev	-28937.93188
PM7_Dipole_Debye	10.87948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.688
PM7_LUMO_Energy_ev	-3.677
PM7_COSMO_Area_square_ang	374.01
PM7_COSMO_Volue_cubic_ang	431.95
PM7_Electron_Affinity_ev	3.677
PM7_Ionization_Energy_ev	11.688
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-7.6825
PM7_Electronigativity_ev	7.6825
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	7.367470509299713
OPENEYE_Name	(2~{R},6~{S})-4-[(2~{S})-3-(4-~{tert}-butylphenyl)-2-methyl-propyl]-2,6-dimethyl-morpholin-4-ium
SMILES	c1cc(ccc1CC(C)C[NH+]2CC(OC(C2)C)C)C(C)(C)C
Canonical_SMILES	C[C@@H](Cc1ccc(cc1)C(C)(C)C)C[N@@H+]1C[C@H](C)O[C@@H](C1)C
InChI	1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/p+1/fC20H34NO/h21H/q+1
InChI_3D	1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/p+1/t15-,16-,17+/m0/s1
AuxInfo	1/1/N:13,11,12,14,15,16,1,2,3,4,17,18,7,8,19,9,10,5,6,20,21,22/E:(2,3)(4,5,6)(7,8)(9,10)(13,14)(16,17)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s9;s10;;;;;s5;;s13s17s18;s6s14s15s16;s7s8s18;s9s10;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s21;/rC:3.09,-4.5026,0;4.4202,-3.3886,0;3.7354,-5.2732,0;5.0656,-4.1593,0;3.4357,-3.5642,0;4.7265,-5.1055,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.3457,1.9435,0;2.34,2.6473,0;2.9183,-1.3888,0;4.6018,-6.5142,0;6.1352,-5.2301,0;6.0106,-6.6388,0;2.7936,-2.7975,0;1.5095,-1.2642,0;2.1516,-2.0308,0;5.3685,-5.8721,0;.8675,-.4975,0;.8675,1.5129,0;2.5974,-4.5882,0;4.591,-2.9187,0;3.5626,-5.7424,0;5.5578,-4.0715,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;2.2272,.9174,0;.1235,2.1164,0;-.8149,1.7707,0;-.5186,2.4127,0;2.8092,2.4744,0;1.8708,2.8202,0;2.5129,3.1165,0;3.2393,-1.7721,0;3.3016,-1.0678,0;2.5972,-1.0055,0;4.2808,-6.1308,0;4.9229,-6.8975,0;4.2185,-6.8352,0;6.4562,-5.6134,0;5.8141,-4.8468,0;6.5185,-4.9091,0;5.6272,-6.9598,0;6.3939,-6.3178,0;6.3316,-7.0221,0;3.177,-2.4765,0;2.4103,-3.1185,0;1.1262,-1.5852,0;1.8929,-.9431,0;1.7683,-2.3519,0;.5465,-.8808,0;
Duplicates	ChEBI50146_p7;ChEBI50147_p7;ChEBI50148_s0_p7;ChEBI50150_s0_p7;ChEBI50153_s0_p7;ChEBI143732_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50146_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50146_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50146_p7.sdf