CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06833_p7 (6145)

Formula C₂₃H₂₉N₂

MW 333.5

InChIKey MMIJMYOYKAKQPN-KESHLXGSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.15

logP 4.5826

PSA 21.54

MR 108.801

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.98409

PM7_Total_Energy_ev -3582.9235

PM7_Electronic_Energy_ev -30250.32534

PM7_Dipole_Debye 6.3169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.195

PM7_LUMO_Energy_ev -3.467

PM7_COSMO_Area_square_ang 392.91

PM7_COSMO_Volue_cubic_ang 440.62

PM7_Electron_Affinity_ev 3.467

PM7_Ionization_Energy_ev 11.195

PM7_Energy_Gap_ev 7.728

PM7_Global_Hardness_ev 3.864

PM7_Global_Softness_ev 0.2587991718426501

PM7_Chemical_Potential_ev -7.331

PM7_Electronigativity_ev 7.331

PM7_Back_Donation_Energy_ev -0.966

PM7_Electrophilicity_ev 6.954394539337474

OPENEYE_Name cyclohexylmethyl-[[1-(p-tolyl)indol-3-yl]methyl]ammonium

SMILES c1ccc2c(c1)c(cn2c3ccc(cc3)C)C[NH2+]CC4CCCCC4

Canonical_SMILES Cc1ccc(cc1)n1cc(c2c1cccc2)C[NH2+]CC1CCCCC1

InChI 1/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3/p+1/fC23H29N2/h24H/q+1

InChI_3D 1S/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3/p+1

AuxInfo 1/1/N:21,15,16,17,1,2,18,19,3,6,4,5,7,8,23,22,9,11,20,12,14,10,13,25,24/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;s15;s15;s16;s17;s18s19;s11;s12;s20;s9s13s14;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s25;s25;/rC:;0,1.0058,0;.868,-.4978,0;4.2953,3.4388,0;2.6453,3.9749,0;.868,1.5138,0;3.9847,2.4827,0;2.3346,3.0189,0;3.2858,.5023,0;1.736,-.0012,0;3.624,4.18,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,2.268,0;3.4045,-6.6926,0;2.7882,-5.9051,0;4.3955,-6.5583,0;3.1666,-4.9738,0;4.7739,-5.627,0;4.1614,-4.8301,0;3.933,5.131,0;3.0028,-1.2636,0;3.6207,-3.1657,0;2.6938,1.3169,0;3.3117,-2.2146,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.7843,3.5434,0;2.3112,4.3469,0;.868,2.0138,0;4.3204,2.1122,0;1.8453,2.9164,0;3.7858,.5023,0;3.5576,-7.1686,0;2.9628,-6.9269,0;2.4536,-6.2766,0;2.3644,-5.6397,0;4.8843,-6.6637,0;4.3761,-7.0579,0;2.6775,-4.8699,0;3.1831,-4.4741,0;5.1107,-5.2575,0;5.1969,-5.8937,0;4.6038,-4.5971,0;3.4575,5.2855,0;4.4086,4.9765,0;4.0875,5.6066,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7873,-2.0602,0;2.8362,-2.3691,0;

Duplicates DB06833_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06833_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06833_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06833_p7.sdf

Formula	C₂₃H₂₉N₂
MW	333.5
InChIKey	MMIJMYOYKAKQPN-KESHLXGSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.15
logP	4.5826
PSA	21.54
MR	108.801
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.98409
PM7_Total_Energy_ev	-3582.9235
PM7_Electronic_Energy_ev	-30250.32534
PM7_Dipole_Debye	6.3169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.195
PM7_LUMO_Energy_ev	-3.467
PM7_COSMO_Area_square_ang	392.91
PM7_COSMO_Volue_cubic_ang	440.62
PM7_Electron_Affinity_ev	3.467
PM7_Ionization_Energy_ev	11.195
PM7_Energy_Gap_ev	7.728
PM7_Global_Hardness_ev	3.864
PM7_Global_Softness_ev	0.2587991718426501
PM7_Chemical_Potential_ev	-7.331
PM7_Electronigativity_ev	7.331
PM7_Back_Donation_Energy_ev	-0.966
PM7_Electrophilicity_ev	6.954394539337474
OPENEYE_Name	cyclohexylmethyl-[[1-(p-tolyl)indol-3-yl]methyl]ammonium
SMILES	c1ccc2c(c1)c(cn2c3ccc(cc3)C)C[NH2+]CC4CCCCC4
Canonical_SMILES	Cc1ccc(cc1)n1cc(c2c1cccc2)C[NH2+]CC1CCCCC1
InChI	1/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3/p+1/fC23H29N2/h24H/q+1
InChI_3D	1S/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3/p+1
AuxInfo	1/1/N:21,15,16,17,1,2,18,19,3,6,4,5,7,8,23,22,9,11,20,12,14,10,13,25,24/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;s15;s15;s16;s17;s18s19;s11;s12;s20;s9s13s14;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s25;s25;/rC:;0,1.0058,0;.868,-.4978,0;4.2953,3.4388,0;2.6453,3.9749,0;.868,1.5138,0;3.9847,2.4827,0;2.3346,3.0189,0;3.2858,.5023,0;1.736,-.0012,0;3.624,4.18,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,2.268,0;3.4045,-6.6926,0;2.7882,-5.9051,0;4.3955,-6.5583,0;3.1666,-4.9738,0;4.7739,-5.627,0;4.1614,-4.8301,0;3.933,5.131,0;3.0028,-1.2636,0;3.6207,-3.1657,0;2.6938,1.3169,0;3.3117,-2.2146,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.7843,3.5434,0;2.3112,4.3469,0;.868,2.0138,0;4.3204,2.1122,0;1.8453,2.9164,0;3.7858,.5023,0;3.5576,-7.1686,0;2.9628,-6.9269,0;2.4536,-6.2766,0;2.3644,-5.6397,0;4.8843,-6.6637,0;4.3761,-7.0579,0;2.6775,-4.8699,0;3.1831,-4.4741,0;5.1107,-5.2575,0;5.1969,-5.8937,0;4.6038,-4.5971,0;3.4575,5.2855,0;4.4086,4.9765,0;4.0875,5.6066,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7873,-2.0602,0;2.8362,-2.3691,0;
Duplicates	DB06833_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06833_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06833_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06833_p7.sdf