CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04825_s0_p7 (5157)

Formula C₂₄H₂₈N

MW 330.49

InChIKey IFFPICMESYHZPQ-RCTLBDIENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

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 6.35

logP 4.4032

PSA 16.61

MR 108.476

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.01433

PM7_Total_Energy_ev -3505.37147

PM7_Electronic_Energy_ev -30174.40301

PM7_Dipole_Debye 6.73034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.96

PM7_LUMO_Energy_ev -3.366

PM7_COSMO_Area_square_ang 382.95

PM7_COSMO_Volue_cubic_ang 458.14

PM7_Electron_Affinity_ev 3.366

PM7_Ionization_Energy_ev 11.96

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev -7.663

PM7_Electronigativity_ev 7.663

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 6.8328565278101

OPENEYE_Name 3,3-diphenylpropyl-[(1~{R})-1-methyl-2-phenyl-ethyl]ammonium

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

Canonical_SMILES C[C@H](Cc1ccccc1)[NH2+]CCC(c1ccccc1)c1ccccc1

InChI 1/C24H27N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3/p+1/fC24H28N/h25H/q+1

InChI_3D 1S/C24H27N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3/p+1/t20-/m1/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,21,22,20,24,16,17,18,23,25/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(22,23)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;s16;;s21;s17s18s21;s19s20;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;/rC:;2.7604,7.0104,0;-4.7604,7.0104,0;-.8675,.4975,0;.8675,.4975,0;2.2629,6.1429,0;2.2629,7.8779,0;-4.2629,7.8779,0;-4.2629,6.1429,0;-.8675,1.5027,0;.8675,1.5027,0;1.2577,6.1429,0;1.2577,7.8779,0;-3.2577,7.8779,0;-3.2577,6.1429,0;0,2.0104,0;.75,7.0104,0;-2.75,7.0104,0;-2,3.0104,0;0,3.0104,0;-1,6.0104,0;-1,5.0104,0;-1,7.0104,0;-1,3.0104,0;-1,4.0104,0;0,-.5,0;3.2604,7.0104,0;-5.2604,7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.5135,5.7103,0;2.5135,8.3105,0;-4.5135,8.3105,0;-4.5135,5.7102,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.009,5.7092,0;1.009,8.3116,0;-3.009,8.3116,0;-3.009,5.7092,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-1.5,6.0104,0;-.5,6.0104,0;-.5,5.0104,0;-1.5,5.0104,0;-1,7.5104,0;-1,2.5104,0;-.5,4.0104,0;-1.5,4.0104,0;

Duplicates DB04825_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04825_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04825_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04825_s0_p7.sdf

Formula	C₂₄H₂₈N
MW	330.49
InChIKey	IFFPICMESYHZPQ-RCTLBDIENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
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	6.35
logP	4.4032
PSA	16.61
MR	108.476
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.01433
PM7_Total_Energy_ev	-3505.37147
PM7_Electronic_Energy_ev	-30174.40301
PM7_Dipole_Debye	6.73034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.96
PM7_LUMO_Energy_ev	-3.366
PM7_COSMO_Area_square_ang	382.95
PM7_COSMO_Volue_cubic_ang	458.14
PM7_Electron_Affinity_ev	3.366
PM7_Ionization_Energy_ev	11.96
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	-7.663
PM7_Electronigativity_ev	7.663
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	6.8328565278101
OPENEYE_Name	3,3-diphenylpropyl-[(1~{R})-1-methyl-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C)[NH2+]CCC(c2ccccc2)c3ccccc3
Canonical_SMILES	C[C@H](Cc1ccccc1)[NH2+]CCC(c1ccccc1)c1ccccc1
InChI	1/C24H27N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3/p+1/fC24H28N/h25H/q+1
InChI_3D	1S/C24H27N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3/p+1/t20-/m1/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,21,22,20,24,16,17,18,23,25/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(22,23)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;s16;;s21;s17s18s21;s19s20;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;/rC:;2.7604,7.0104,0;-4.7604,7.0104,0;-.8675,.4975,0;.8675,.4975,0;2.2629,6.1429,0;2.2629,7.8779,0;-4.2629,7.8779,0;-4.2629,6.1429,0;-.8675,1.5027,0;.8675,1.5027,0;1.2577,6.1429,0;1.2577,7.8779,0;-3.2577,7.8779,0;-3.2577,6.1429,0;0,2.0104,0;.75,7.0104,0;-2.75,7.0104,0;-2,3.0104,0;0,3.0104,0;-1,6.0104,0;-1,5.0104,0;-1,7.0104,0;-1,3.0104,0;-1,4.0104,0;0,-.5,0;3.2604,7.0104,0;-5.2604,7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.5135,5.7103,0;2.5135,8.3105,0;-4.5135,8.3105,0;-4.5135,5.7102,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.009,5.7092,0;1.009,8.3116,0;-3.009,8.3116,0;-3.009,5.7092,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-1.5,6.0104,0;-.5,6.0104,0;-.5,5.0104,0;-1.5,5.0104,0;-1,7.5104,0;-1,2.5104,0;-.5,4.0104,0;-1.5,4.0104,0;
Duplicates	DB04825_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04825_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04825_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04825_s0_p7.sdf