CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16205_p7 (12912)

Formula C₁₄H₂₃N₂O

MW 235.35

InChIKey RPCVIAXDAUMJJP-QBCTXHHUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 1.8538

PSA 38.73

MR 73.7214

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.67667

PM7_Total_Energy_ev -2690.86299

PM7_Electronic_Energy_ev -18230.71262

PM7_Dipole_Debye 23.62199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.327

PM7_LUMO_Energy_ev -3.921

PM7_COSMO_Area_square_ang 305.93

PM7_COSMO_Volue_cubic_ang 325.06

PM7_Electron_Affinity_ev 3.921

PM7_Ionization_Energy_ev 11.327

PM7_Energy_Gap_ev 7.406

PM7_Global_Hardness_ev 3.703

PM7_Global_Softness_ev 0.2700513097488523

PM7_Chemical_Potential_ev -7.624

PM7_Electronigativity_ev 7.624

PM7_Back_Donation_Energy_ev -0.92575

PM7_Electrophilicity_ev 7.848416959222252

OPENEYE_Name [(~{E},1~{S})-4-(5-isopropoxy-3-pyridyl)-1-methyl-but-3-enyl]-methyl-ammonium

SMILES c1c(cncc1OC(C)C)C=CCC(C)[NH2+]C

Canonical_SMILES C[NH2+][C@H](C/C=C/c1cncc(c1)OC(C)C)C

InChI 1/C14H22N2O/c1-11(2)17-14-8-13(9-16-10-14)7-5-6-12(3)15-4/h5,7-12,15H,6H2,1-4H3/p+1/fC14H23N2O/h15H/q+1

InChI_3D 1S/C14H22N2O/c1-11(2)17-14-8-13(9-16-10-14)7-5-6-12(3)15-4/h5,7-12,15H,6H2,1-4H3/p+1/b7-5+/t12-/m0/s1

AuxInfo 1/1/N:9,10,8,11,7,12,6,1,2,3,14,13,4,5,16,15,17/E:(1,2)/F:m/E:m/rA:40cCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;s4;w6;;;;;s7;s8s12;s9s10;d2s3;s11s13;s5s14;s1;s2;s3;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s16;s16;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;-1.7313,-1.0038,0;-4.3272,-2.5075,0;3.0983,-.3718,0;3.4663,.9937,0;-4.4645,-.2757,0;-2.5966,-1.505,0;-3.4619,-2.0063,0;2.5995,.495,0;0,2.0104,0;-3.9632,-1.141,0;1.7328,-.0038,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,.2456,0;-1.298,-1.2531,0;-4.0766,-2.9402,0;-4.5779,-2.0749,0;-4.7599,-2.7582,0;3.5317,-.1224,0;2.6649,-.6211,0;3.3477,-.8051,0;3.7157,.5604,0;3.2169,1.4271,0;3.8997,1.2431,0;-4.8971,-.5263,0;-4.0318,-.025,0;-4.7151,.157,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.2113,-2.4389,0;2.3502,.9284,0;-3.5306,-.8903,0;-4.3959,-1.3916,0;

Duplicates DB16205_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16205_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16205_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16205_p7.sdf

Formula	C₁₄H₂₃N₂O
MW	235.35
InChIKey	RPCVIAXDAUMJJP-QBCTXHHUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	1.8538
PSA	38.73
MR	73.7214
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.67667
PM7_Total_Energy_ev	-2690.86299
PM7_Electronic_Energy_ev	-18230.71262
PM7_Dipole_Debye	23.62199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.327
PM7_LUMO_Energy_ev	-3.921
PM7_COSMO_Area_square_ang	305.93
PM7_COSMO_Volue_cubic_ang	325.06
PM7_Electron_Affinity_ev	3.921
PM7_Ionization_Energy_ev	11.327
PM7_Energy_Gap_ev	7.406
PM7_Global_Hardness_ev	3.703
PM7_Global_Softness_ev	0.2700513097488523
PM7_Chemical_Potential_ev	-7.624
PM7_Electronigativity_ev	7.624
PM7_Back_Donation_Energy_ev	-0.92575
PM7_Electrophilicity_ev	7.848416959222252
OPENEYE_Name	[(~{E},1~{S})-4-(5-isopropoxy-3-pyridyl)-1-methyl-but-3-enyl]-methyl-ammonium
SMILES	c1c(cncc1OC(C)C)C=CCC(C)[NH2+]C
Canonical_SMILES	C[NH2+][C@H](C/C=C/c1cncc(c1)OC(C)C)C
InChI	1/C14H22N2O/c1-11(2)17-14-8-13(9-16-10-14)7-5-6-12(3)15-4/h5,7-12,15H,6H2,1-4H3/p+1/fC14H23N2O/h15H/q+1
InChI_3D	1S/C14H22N2O/c1-11(2)17-14-8-13(9-16-10-14)7-5-6-12(3)15-4/h5,7-12,15H,6H2,1-4H3/p+1/b7-5+/t12-/m0/s1
AuxInfo	1/1/N:9,10,8,11,7,12,6,1,2,3,14,13,4,5,16,15,17/E:(1,2)/F:m/E:m/rA:40cCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;s4;w6;;;;;s7;s8s12;s9s10;d2s3;s11s13;s5s14;s1;s2;s3;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s16;s16;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;-1.7313,-1.0038,0;-4.3272,-2.5075,0;3.0983,-.3718,0;3.4663,.9937,0;-4.4645,-.2757,0;-2.5966,-1.505,0;-3.4619,-2.0063,0;2.5995,.495,0;0,2.0104,0;-3.9632,-1.141,0;1.7328,-.0038,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,.2456,0;-1.298,-1.2531,0;-4.0766,-2.9402,0;-4.5779,-2.0749,0;-4.7599,-2.7582,0;3.5317,-.1224,0;2.6649,-.6211,0;3.3477,-.8051,0;3.7157,.5604,0;3.2169,1.4271,0;3.8997,1.2431,0;-4.8971,-.5263,0;-4.0318,-.025,0;-4.7151,.157,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.2113,-2.4389,0;2.3502,.9284,0;-3.5306,-.8903,0;-4.3959,-1.3916,0;
Duplicates	DB16205_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16205_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16205_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16205_p7.sdf