CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00735_p7 (822)

Formula C₂₁H₂₂N

MW 288.41

InChIKey OZGNYLLQHRPOBR-JSMHPEQWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 3

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 5.61

logP 3.5679

PSA 4.44

MR 97.1007

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 217.72505

PM7_Total_Energy_ev -3055.05478

PM7_Electronic_Energy_ev -24034.24676

PM7_Dipole_Debye 7.54885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.807

PM7_LUMO_Energy_ev -4.125

PM7_COSMO_Area_square_ang 333.46

PM7_COSMO_Volue_cubic_ang 389.22

PM7_Electron_Affinity_ev 4.125

PM7_Ionization_Energy_ev 11.807

PM7_Energy_Gap_ev 7.682

PM7_Global_Hardness_ev 3.841

PM7_Global_Softness_ev 0.26034886748242647

PM7_Chemical_Potential_ev -7.966

PM7_Electronigativity_ev 7.966

PM7_Back_Donation_Energy_ev -0.96025

PM7_Electrophilicity_ev 8.260499349127832

OPENEYE_Name (~{R})-[(~{E})-cinnamyl]-methyl-(1-naphthylmethyl)ammonium

SMILES c1ccc(cc1)C=CC[NH+](C)Cc2cccc3c2cccc3

Canonical_SMILES C[N@@H+](Cc1cccc2c1cccc2)C/C=C/c1ccccc1

InChI 1/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/p+1/fC21H22N/h22H/q+1

InChI_3D 1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/p+1/b11-8+

AuxInfo 1/1/N:19,1,4,5,2,3,6,18,10,11,17,7,9,12,8,21,20,15,13,16,14,22/E:(3,4)(9,10)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;d7s9;d8s13;d10s11;d12s14;s15;w17;;s16;s18;s19s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:3.4472,9.0251,0;;0,1.0057,0;2.581,8.5253,0;4.316,8.5299,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.5837,7.5201,0;4.3187,7.5247,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;3.4525,7.0147,0;2.6012,1.5124,0;3.4552,6.0147,0;2.5905,5.5124,0;1.5959,3.5097,0;2.5985,2.5124,0;2.5932,4.5124,0;2.5959,3.5124,0;3.4458,9.5251,0;-.4327,-.2506,0;-.4337,1.2544,0;2.1477,8.7747,0;4.748,8.7817,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;2.1506,7.2702,0;4.7531,7.2771,0;3.9064,1.258,0;3.8889,5.7659,0;2.1568,5.7612,0;1.5945,4.0097,0;1.5972,3.0097,0;1.0959,3.5084,0;3.0985,2.5137,0;2.0985,2.5111,0;2.0932,4.5111,0;3.0932,4.5137,0;3.0959,3.5137,0;

Duplicates DB00735_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00735_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00735_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00735_p7.sdf

Formula	C₂₁H₂₂N
MW	288.41
InChIKey	OZGNYLLQHRPOBR-JSMHPEQWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	3
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	5.61
logP	3.5679
PSA	4.44
MR	97.1007
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	217.72505
PM7_Total_Energy_ev	-3055.05478
PM7_Electronic_Energy_ev	-24034.24676
PM7_Dipole_Debye	7.54885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.807
PM7_LUMO_Energy_ev	-4.125
PM7_COSMO_Area_square_ang	333.46
PM7_COSMO_Volue_cubic_ang	389.22
PM7_Electron_Affinity_ev	4.125
PM7_Ionization_Energy_ev	11.807
PM7_Energy_Gap_ev	7.682
PM7_Global_Hardness_ev	3.841
PM7_Global_Softness_ev	0.26034886748242647
PM7_Chemical_Potential_ev	-7.966
PM7_Electronigativity_ev	7.966
PM7_Back_Donation_Energy_ev	-0.96025
PM7_Electrophilicity_ev	8.260499349127832
OPENEYE_Name	(~{R})-[(~{E})-cinnamyl]-methyl-(1-naphthylmethyl)ammonium
SMILES	c1ccc(cc1)C=CC[NH+](C)Cc2cccc3c2cccc3
Canonical_SMILES	C[N@@H+](Cc1cccc2c1cccc2)C/C=C/c1ccccc1
InChI	1/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/p+1/fC21H22N/h22H/q+1
InChI_3D	1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/p+1/b11-8+
AuxInfo	1/1/N:19,1,4,5,2,3,6,18,10,11,17,7,9,12,8,21,20,15,13,16,14,22/E:(3,4)(9,10)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;d7s9;d8s13;d10s11;d12s14;s15;w17;;s16;s18;s19s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:3.4472,9.0251,0;;0,1.0057,0;2.581,8.5253,0;4.316,8.5299,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.5837,7.5201,0;4.3187,7.5247,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;3.4525,7.0147,0;2.6012,1.5124,0;3.4552,6.0147,0;2.5905,5.5124,0;1.5959,3.5097,0;2.5985,2.5124,0;2.5932,4.5124,0;2.5959,3.5124,0;3.4458,9.5251,0;-.4327,-.2506,0;-.4337,1.2544,0;2.1477,8.7747,0;4.748,8.7817,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;2.1506,7.2702,0;4.7531,7.2771,0;3.9064,1.258,0;3.8889,5.7659,0;2.1568,5.7612,0;1.5945,4.0097,0;1.5972,3.0097,0;1.0959,3.5084,0;3.0985,2.5137,0;2.0985,2.5111,0;2.0932,4.5111,0;3.0932,4.5137,0;3.0959,3.5137,0;
Duplicates	DB00735_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00735_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00735_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00735_p7.sdf