CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13305_s0_p7 (11035)

Formula C₁₈H₂₄N

MW 254.39

InChIKey CINROOONPHQHPO-CNNRWRSHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

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 0

XLogP3 0

XLogP 4.72

logP 2.6615

PSA 4.44

MR 84.2427

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.24269

PM7_Total_Energy_ev -2714.45498

PM7_Electronic_Energy_ev -20807.73522

PM7_Dipole_Debye 16.07436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.684

PM7_LUMO_Energy_ev -3.977

PM7_COSMO_Area_square_ang 319.21

PM7_COSMO_Volue_cubic_ang 357.53

PM7_Electron_Affinity_ev 3.977

PM7_Ionization_Energy_ev 11.684

PM7_Energy_Gap_ev 7.707

PM7_Global_Hardness_ev 3.8535

PM7_Global_Softness_ev 0.2595043466978072

PM7_Chemical_Potential_ev -7.8305

PM7_Electronigativity_ev 7.8305

PM7_Back_Donation_Energy_ev -0.963375

PM7_Electrophilicity_ev 7.955979012585961

OPENEYE_Name dimethyl-[(3~{R})-3-phenyl-3-(p-tolyl)propyl]ammonium

SMILES c1ccc(cc1)C(c2ccc(cc2)C)CC[NH+](C)C

Canonical_SMILES C[NH+](CC[C@H](c1ccccc1)c1ccc(cc1)C)C

InChI 1/C18H23N/c1-15-9-11-17(12-10-15)18(13-14-19(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3/p+1/fC18H24N/h19H/q+1

InChI_3D 1S/C18H23N/c1-15-9-11-17(12-10-15)18(13-14-19(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,6,7,8,9,16,17,10,11,12,18,19/E:(2,3)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;s10;;;;s16;s11s12s16;s14s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,7.0233,0;-.8675,7.0233,0;.8675,6.0181,0;-.8675,6.0181,0;0,7.5208,0;0,2.0104,0;0,5.5104,0;0,9.2708,0;-3,2.7604,0;-4,3.7604,0;-1,3.7604,0;-2,3.7604,0;0,3.7604,0;-3,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,7.2739,0;-1.3002,7.2739,0;1.3012,5.7694,0;-1.3012,5.7694,0;-.5,9.2708,0;.5,9.2708,0;0,9.7708,0;-2.5,2.7604,0;-3.5,2.7604,0;-3,2.2604,0;-4,3.2604,0;-4,4.2604,0;-4.5,3.7604,0;-1,4.2604,0;-1,3.2604,0;-2,3.2604,0;-2,4.2604,0;.5,3.7604,0;-3,4.2604,0;

Duplicates DB13305_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13305_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13305_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13305_s0_p7.sdf

Formula	C₁₈H₂₄N
MW	254.39
InChIKey	CINROOONPHQHPO-CNNRWRSHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
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	0
XLogP3	0
XLogP	4.72
logP	2.6615
PSA	4.44
MR	84.2427
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.24269
PM7_Total_Energy_ev	-2714.45498
PM7_Electronic_Energy_ev	-20807.73522
PM7_Dipole_Debye	16.07436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.684
PM7_LUMO_Energy_ev	-3.977
PM7_COSMO_Area_square_ang	319.21
PM7_COSMO_Volue_cubic_ang	357.53
PM7_Electron_Affinity_ev	3.977
PM7_Ionization_Energy_ev	11.684
PM7_Energy_Gap_ev	7.707
PM7_Global_Hardness_ev	3.8535
PM7_Global_Softness_ev	0.2595043466978072
PM7_Chemical_Potential_ev	-7.8305
PM7_Electronigativity_ev	7.8305
PM7_Back_Donation_Energy_ev	-0.963375
PM7_Electrophilicity_ev	7.955979012585961
OPENEYE_Name	dimethyl-[(3~{R})-3-phenyl-3-(p-tolyl)propyl]ammonium
SMILES	c1ccc(cc1)C(c2ccc(cc2)C)CC[NH+](C)C
Canonical_SMILES	C[NH+](CC[C@H](c1ccccc1)c1ccc(cc1)C)C
InChI	1/C18H23N/c1-15-9-11-17(12-10-15)18(13-14-19(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3/p+1/fC18H24N/h19H/q+1
InChI_3D	1S/C18H23N/c1-15-9-11-17(12-10-15)18(13-14-19(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,6,7,8,9,16,17,10,11,12,18,19/E:(2,3)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;s10;;;;s16;s11s12s16;s14s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,7.0233,0;-.8675,7.0233,0;.8675,6.0181,0;-.8675,6.0181,0;0,7.5208,0;0,2.0104,0;0,5.5104,0;0,9.2708,0;-3,2.7604,0;-4,3.7604,0;-1,3.7604,0;-2,3.7604,0;0,3.7604,0;-3,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,7.2739,0;-1.3002,7.2739,0;1.3012,5.7694,0;-1.3012,5.7694,0;-.5,9.2708,0;.5,9.2708,0;0,9.7708,0;-2.5,2.7604,0;-3.5,2.7604,0;-3,2.2604,0;-4,3.2604,0;-4,4.2604,0;-4.5,3.7604,0;-1,4.2604,0;-1,3.2604,0;-2,3.2604,0;-2,4.2604,0;.5,3.7604,0;-3,4.2604,0;
Duplicates	DB13305_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13305_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13305_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13305_s0_p7.sdf