CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13476_p7 (11230)

Formula C₂₁H₃₀N

MW 296.47

InChIKey YBJKOPHEJOMRMN-DWRDIGQNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.29

logP 3.9103

PSA 4.44

MR 98.5047

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.01222

PM7_Total_Energy_ev -3164.46731

PM7_Electronic_Energy_ev -27269.33132

PM7_Dipole_Debye 12.5568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.755

PM7_LUMO_Energy_ev -3.465

PM7_COSMO_Area_square_ang 354.61

PM7_COSMO_Volue_cubic_ang 426.73

PM7_Electron_Affinity_ev 3.465

PM7_Ionization_Energy_ev 11.755

PM7_Energy_Gap_ev 8.29

PM7_Global_Hardness_ev 4.145

PM7_Global_Softness_ev 0.24125452352231605

PM7_Chemical_Potential_ev -7.61

PM7_Electronigativity_ev 7.61

PM7_Back_Donation_Energy_ev -1.03625

PM7_Electrophilicity_ev 6.98577804583836

OPENEYE_Name 3,3-diphenylpropyl(diisopropyl)ammonium

SMILES c1ccc(cc1)C(c2ccccc2)CC[NH+](C(C)C)C(C)C

Canonical_SMILES CC([NH+](C(C)C)CCC(c1ccccc1)c1ccccc1)C

InChI 1/C21H29N/c1-17(2)22(18(3)4)16-15-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18,21H,15-16H2,1-4H3/p+1/fC21H30N/h22H/q+1

InChI_3D 1S/C21H29N/c1-17(2)22(18(3)4)16-15-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18,21H,15-16H2,1-4H3/p+1

AuxInfo 1/1/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,17,18,20,21,11,12,19,22/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)(19,20)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s17;s11s12s17;s13s14;s15s16;s18s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;0,2.0104,0;0,5.5104,0;-3,1.7604,0;-4,2.7604,0;-3,5.7604,0;-4,4.7604,0;-1,3.7604,0;-2,3.7604,0;0,3.7604,0;-3,2.7604,0;-3,4.7604,0;-3,3.7604,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-2.5,1.7604,0;-3.5,1.7604,0;-3,1.2604,0;-4,2.2604,0;-4,3.2604,0;-4.5,2.7604,0;-3.5,5.7604,0;-2.5,5.7604,0;-3,6.2604,0;-4,4.2604,0;-4,5.2604,0;-4.5,4.7604,0;-1,3.2604,0;-1,4.2604,0;-2,3.2604,0;-2,4.2604,0;.5,3.7604,0;-2.5,2.7604,0;-2.5,4.7604,0;-3.5,3.7604,0;

Duplicates DB13476_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13476_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13476_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13476_p7.sdf

Formula	C₂₁H₃₀N
MW	296.47
InChIKey	YBJKOPHEJOMRMN-DWRDIGQNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.29
logP	3.9103
PSA	4.44
MR	98.5047
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.01222
PM7_Total_Energy_ev	-3164.46731
PM7_Electronic_Energy_ev	-27269.33132
PM7_Dipole_Debye	12.5568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.755
PM7_LUMO_Energy_ev	-3.465
PM7_COSMO_Area_square_ang	354.61
PM7_COSMO_Volue_cubic_ang	426.73
PM7_Electron_Affinity_ev	3.465
PM7_Ionization_Energy_ev	11.755
PM7_Energy_Gap_ev	8.29
PM7_Global_Hardness_ev	4.145
PM7_Global_Softness_ev	0.24125452352231605
PM7_Chemical_Potential_ev	-7.61
PM7_Electronigativity_ev	7.61
PM7_Back_Donation_Energy_ev	-1.03625
PM7_Electrophilicity_ev	6.98577804583836
OPENEYE_Name	3,3-diphenylpropyl(diisopropyl)ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)CC[NH+](C(C)C)C(C)C
Canonical_SMILES	CC([NH+](C(C)C)CCC(c1ccccc1)c1ccccc1)C
InChI	1/C21H29N/c1-17(2)22(18(3)4)16-15-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18,21H,15-16H2,1-4H3/p+1/fC21H30N/h22H/q+1
InChI_3D	1S/C21H29N/c1-17(2)22(18(3)4)16-15-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18,21H,15-16H2,1-4H3/p+1
AuxInfo	1/1/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,17,18,20,21,11,12,19,22/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)(19,20)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s17;s11s12s17;s13s14;s15s16;s18s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;0,2.0104,0;0,5.5104,0;-3,1.7604,0;-4,2.7604,0;-3,5.7604,0;-4,4.7604,0;-1,3.7604,0;-2,3.7604,0;0,3.7604,0;-3,2.7604,0;-3,4.7604,0;-3,3.7604,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-2.5,1.7604,0;-3.5,1.7604,0;-3,1.2604,0;-4,2.2604,0;-4,3.2604,0;-4.5,2.7604,0;-3.5,5.7604,0;-2.5,5.7604,0;-3,6.2604,0;-4,4.2604,0;-4,5.2604,0;-4.5,4.7604,0;-1,3.2604,0;-1,4.2604,0;-2,3.2604,0;-2,4.2604,0;.5,3.7604,0;-2.5,2.7604,0;-2.5,4.7604,0;-3.5,3.7604,0;
Duplicates	DB13476_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13476_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13476_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13476_p7.sdf