CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08980_s0_p7 (8609)

Formula C₂₃H₂₆N

MW 316.47

InChIKey NMKSAYKQLCHXDK-KPPXQPHQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.26

logP 4.5332

PSA 16.61

MR 103.669

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 198.22047

PM7_Total_Energy_ev -3355.35314

PM7_Electronic_Energy_ev -28237.06132

PM7_Dipole_Debye 10.67791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.765

PM7_LUMO_Energy_ev -3.746

PM7_COSMO_Area_square_ang 362.37

PM7_COSMO_Volue_cubic_ang 432.06

PM7_Electron_Affinity_ev 3.746

PM7_Ionization_Energy_ev 11.765

PM7_Energy_Gap_ev 8.019

PM7_Global_Hardness_ev 4.0095

PM7_Global_Softness_ev 0.24940765681506422

PM7_Chemical_Potential_ev -7.7555

PM7_Electronigativity_ev 7.7555

PM7_Back_Donation_Energy_ev -1.002375

PM7_Electrophilicity_ev 7.500658467389949

OPENEYE_Name 3,3-diphenylpropyl-[(1~{S})-1-phenylethyl]ammonium

SMILES c1ccc(cc1)C(c2ccccc2)CC[NH2+]C(c3ccccc3)C

Canonical_SMILES C[C@@H](c1ccccc1)[NH2+]CCC(c1ccccc1)c1ccccc1

InChI 1/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3/p+1/fC23H26N/h24H/q+1

InChI_3D 1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:19,3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,20,21,23,18,16,17,22,24/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(21,22)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;s20;s16s17s20;s18s19;s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;/rC:;0,7.5208,0;-4,0,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-4.8675,.4975,0;-3.1325,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;-4.8675,1.5027,0;-3.1325,1.5027,0;0,2.0104,0;0,5.5104,0;-4,2.0104,0;-5,3.7604,0;-1,3.7604,0;-2,3.7604,0;0,3.7604,0;-4,3.7604,0;-3,3.7604,0;0,-.5,0;0,8.0208,0;-4,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-5.3001,.2469,0;-2.6999,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-5.3012,1.7514,0;-2.6988,1.7514,0;-5,3.2604,0;-5,4.2604,0;-5.5,3.7604,0;-1,4.2604,0;-1,3.2604,0;-2,3.2604,0;-2,4.2604,0;.5,3.7604,0;-4,4.2604,0;-3,3.2604,0;-3,4.2604,0;

Duplicates DB08980_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08980_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08980_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08980_s0_p7.sdf

Formula	C₂₃H₂₆N
MW	316.47
InChIKey	NMKSAYKQLCHXDK-KPPXQPHQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.26
logP	4.5332
PSA	16.61
MR	103.669
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	198.22047
PM7_Total_Energy_ev	-3355.35314
PM7_Electronic_Energy_ev	-28237.06132
PM7_Dipole_Debye	10.67791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.765
PM7_LUMO_Energy_ev	-3.746
PM7_COSMO_Area_square_ang	362.37
PM7_COSMO_Volue_cubic_ang	432.06
PM7_Electron_Affinity_ev	3.746
PM7_Ionization_Energy_ev	11.765
PM7_Energy_Gap_ev	8.019
PM7_Global_Hardness_ev	4.0095
PM7_Global_Softness_ev	0.24940765681506422
PM7_Chemical_Potential_ev	-7.7555
PM7_Electronigativity_ev	7.7555
PM7_Back_Donation_Energy_ev	-1.002375
PM7_Electrophilicity_ev	7.500658467389949
OPENEYE_Name	3,3-diphenylpropyl-[(1~{S})-1-phenylethyl]ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)CC[NH2+]C(c3ccccc3)C
Canonical_SMILES	C[C@@H](c1ccccc1)[NH2+]CCC(c1ccccc1)c1ccccc1
InChI	1/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3/p+1/fC23H26N/h24H/q+1
InChI_3D	1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:19,3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,20,21,23,18,16,17,22,24/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(21,22)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;s20;s16s17s20;s18s19;s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;/rC:;0,7.5208,0;-4,0,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-4.8675,.4975,0;-3.1325,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;-4.8675,1.5027,0;-3.1325,1.5027,0;0,2.0104,0;0,5.5104,0;-4,2.0104,0;-5,3.7604,0;-1,3.7604,0;-2,3.7604,0;0,3.7604,0;-4,3.7604,0;-3,3.7604,0;0,-.5,0;0,8.0208,0;-4,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-5.3001,.2469,0;-2.6999,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-5.3012,1.7514,0;-2.6988,1.7514,0;-5,3.2604,0;-5,4.2604,0;-5.5,3.7604,0;-1,4.2604,0;-1,3.2604,0;-2,3.2604,0;-2,4.2604,0;.5,3.7604,0;-4,4.2604,0;-3,3.2604,0;-3,4.2604,0;
Duplicates	DB08980_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08980_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08980_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08980_s0_p7.sdf