CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101480_s0_p7 (1565)

Formula C₁₄H₂₂NO₂

MW 236.33

InChIKey BLVMMLMFXYKMPX-LVWNYUAHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.6306

PSA 22.9

MR 73.4867

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.85715

PM7_Total_Energy_ev -2786.43844

PM7_Electronic_Energy_ev -19300.41123

PM7_Dipole_Debye 12.02057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.581

PM7_LUMO_Energy_ev -3.962

PM7_COSMO_Area_square_ang 289.21

PM7_COSMO_Volue_cubic_ang 310.7

PM7_Electron_Affinity_ev 3.962

PM7_Ionization_Energy_ev 11.581

PM7_Energy_Gap_ev 7.619

PM7_Global_Hardness_ev 3.8095

PM7_Global_Softness_ev 0.262501640635254

PM7_Chemical_Potential_ev -7.7715

PM7_Electronigativity_ev 7.7715

PM7_Back_Donation_Energy_ev -0.952375

PM7_Electrophilicity_ev 7.927052401890012

OPENEYE_Name (2~{R},4~{R})-2-(3-methoxyphenyl)-4-propyl-morpholin-4-ium

SMILES c1cc(cc(c1)OC)C2C[NH+](CCO2)CCC

Canonical_SMILES CCC[N@@H+]1CCO[C@@H](C1)c1cccc(c1)OC

InChI 1/C14H21NO2/c1-3-7-15-8-9-17-14(11-15)12-5-4-6-13(10-12)16-2/h4-6,10,14H,3,7-9,11H2,1-2H3/p+1/fC14H22NO2/h15H/q+1

InChI_3D 1S/C14H21NO2/c1-3-7-15-8-9-17-14(11-15)12-5-4-6-13(10-12)16-2/h4-6,10,14H,3,7-9,11H2,1-2H3/p+1/t14-/m0/s1

AuxInfo 1/1/N:11,12,13,1,2,3,14,7,9,4,8,5,6,10,15,17,16/F:m/rA:39cCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s5s8;;;s11;s13;s7s8s14;s9s10;s6s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;/rC:1.7837,3.6529,0;1.442,2.7131,0;2.774,3.825,0;3.0711,2.1156,0;2.0807,1.9435,0;3.4228,3.0572,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.2752,-3.3725,0;4.7523,4.1673,0;2.6331,-2.6058,0;1.9911,-1.8392,0;.8675,-.4975,0;.8675,1.5129,0;4.408,3.2284,0;1.4627,4.0363,0;.9494,2.6275,0;2.9448,4.2949,0;3.3904,1.7309,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;2.8918,-3.6935,0;3.6585,-3.0515,0;3.5962,-3.7558,0;4.2829,4.3395,0;5.2218,3.9951,0;4.9245,4.6367,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;

Duplicates CHEMBL101480_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101480_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101480_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101480_s0_p7.sdf

Formula	C₁₄H₂₂NO₂
MW	236.33
InChIKey	BLVMMLMFXYKMPX-LVWNYUAHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.6306
PSA	22.9
MR	73.4867
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.85715
PM7_Total_Energy_ev	-2786.43844
PM7_Electronic_Energy_ev	-19300.41123
PM7_Dipole_Debye	12.02057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.581
PM7_LUMO_Energy_ev	-3.962
PM7_COSMO_Area_square_ang	289.21
PM7_COSMO_Volue_cubic_ang	310.7
PM7_Electron_Affinity_ev	3.962
PM7_Ionization_Energy_ev	11.581
PM7_Energy_Gap_ev	7.619
PM7_Global_Hardness_ev	3.8095
PM7_Global_Softness_ev	0.262501640635254
PM7_Chemical_Potential_ev	-7.7715
PM7_Electronigativity_ev	7.7715
PM7_Back_Donation_Energy_ev	-0.952375
PM7_Electrophilicity_ev	7.927052401890012
OPENEYE_Name	(2~{R},4~{R})-2-(3-methoxyphenyl)-4-propyl-morpholin-4-ium
SMILES	c1cc(cc(c1)OC)C2C[NH+](CCO2)CCC
Canonical_SMILES	CCC[N@@H+]1CCO[C@@H](C1)c1cccc(c1)OC
InChI	1/C14H21NO2/c1-3-7-15-8-9-17-14(11-15)12-5-4-6-13(10-12)16-2/h4-6,10,14H,3,7-9,11H2,1-2H3/p+1/fC14H22NO2/h15H/q+1
InChI_3D	1S/C14H21NO2/c1-3-7-15-8-9-17-14(11-15)12-5-4-6-13(10-12)16-2/h4-6,10,14H,3,7-9,11H2,1-2H3/p+1/t14-/m0/s1
AuxInfo	1/1/N:11,12,13,1,2,3,14,7,9,4,8,5,6,10,15,17,16/F:m/rA:39cCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s5s8;;;s11;s13;s7s8s14;s9s10;s6s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;/rC:1.7837,3.6529,0;1.442,2.7131,0;2.774,3.825,0;3.0711,2.1156,0;2.0807,1.9435,0;3.4228,3.0572,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.2752,-3.3725,0;4.7523,4.1673,0;2.6331,-2.6058,0;1.9911,-1.8392,0;.8675,-.4975,0;.8675,1.5129,0;4.408,3.2284,0;1.4627,4.0363,0;.9494,2.6275,0;2.9448,4.2949,0;3.3904,1.7309,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;2.8918,-3.6935,0;3.6585,-3.0515,0;3.5962,-3.7558,0;4.2829,4.3395,0;5.2218,3.9951,0;4.9245,4.6367,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;
Duplicates	CHEMBL101480_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101480_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101480_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101480_s0_p7.sdf