CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00934_p0 (1092)

Formula C₂₀H₂₃N

MW 277.41

InChIKey QSLMDECMDJKHMQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 4.6023

PSA 12.03

MR 88.3187

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.78215

PM7_Total_Energy_ev -2952.94884

PM7_Electronic_Energy_ev -24021.59862

PM7_Dipole_Debye 2.26919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev 0.245

PM7_COSMO_Area_square_ang 316.58

PM7_COSMO_Volue_cubic_ang 362.48

PM7_Electron_Affinity_ev -0.245

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 9.3

PM7_Global_Hardness_ev 4.65

PM7_Global_Softness_ev 0.21505376344086022

PM7_Chemical_Potential_ev -4.405

PM7_Electronigativity_ev 4.405

PM7_Back_Donation_Energy_ev -1.1625

PM7_Electrophilicity_ev 2.086454301075269

OPENEYE_Name ~{N}-methyl-3-(1-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine

SMILES c1ccc2c(c1)C3c4ccccc4C2(CC3)CCCNC

Canonical_SMILES CNCCC[C@]12CC[C@H](c3c1cccc3)c1c2cccc1

InChI 1/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3

InChI_3D 1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3/t15-,20+

AuxInfo 1/0/N:17,1,2,3,4,19,5,6,7,8,13,18,14,20,15,9,10,11,12,16,21/E:(2,3)(4,5)(7,8)(9,10)(16,17)(18,19)/rA:44nCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;s9s10s13;s11s12s14;;s16;s18;s19;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;7.2653,-.01,0;0,1.4032,0;7.271,1.393,0;1.216,-.7053,0;6.0461,-.7026,0;1.216,2.101,0;6.0579,2.1036,0;2.4246,0,0;4.8406,0,0;2.4246,1.4032,0;4.8466,1.4032,0;4.3877,-.0354,0;4.4159,1.3678,0;3.6356,-.6944,0;3.6356,2.1119,0;4.5016,6.6119,0;3.6356,3.1119,0;3.6356,4.1119,0;3.6356,5.1119,0;3.6356,6.1119,0;-.4333,-.2496,0;7.6969,-.2624,0;-.4327,1.6538,0;7.7053,1.6408,0;1.2167,-1.2053,0;6.0433,-1.2026,0;1.2167,2.601,0;6.0593,2.6036,0;4.8749,.0769,0;4.6155,-.4805,0;4.6619,1.8031,0;4.8981,1.2357,0;3.6361,-1.1944,0;4.2516,7.0449,0;4.7516,6.1789,0;4.9346,6.8619,0;4.1356,3.1119,0;3.1356,3.1119,0;4.1356,4.1119,0;3.1356,4.1119,0;3.1356,5.1119,0;4.1356,5.1119,0;3.2026,6.3619,0;

Duplicates DB00934_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00934_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00934_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00934_p0.sdf

Formula	C₂₀H₂₃N
MW	277.41
InChIKey	QSLMDECMDJKHMQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	4.6023
PSA	12.03
MR	88.3187
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.78215
PM7_Total_Energy_ev	-2952.94884
PM7_Electronic_Energy_ev	-24021.59862
PM7_Dipole_Debye	2.26919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	0.245
PM7_COSMO_Area_square_ang	316.58
PM7_COSMO_Volue_cubic_ang	362.48
PM7_Electron_Affinity_ev	-0.245
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	9.3
PM7_Global_Hardness_ev	4.65
PM7_Global_Softness_ev	0.21505376344086022
PM7_Chemical_Potential_ev	-4.405
PM7_Electronigativity_ev	4.405
PM7_Back_Donation_Energy_ev	-1.1625
PM7_Electrophilicity_ev	2.086454301075269
OPENEYE_Name	~{N}-methyl-3-(1-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine
SMILES	c1ccc2c(c1)C3c4ccccc4C2(CC3)CCCNC
Canonical_SMILES	CNCCC[C@]12CC[C@H](c3c1cccc3)c1c2cccc1
InChI	1/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3
InChI_3D	1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3/t15-,20+
AuxInfo	1/0/N:17,1,2,3,4,19,5,6,7,8,13,18,14,20,15,9,10,11,12,16,21/E:(2,3)(4,5)(7,8)(9,10)(16,17)(18,19)/rA:44nCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;s9s10s13;s11s12s14;;s16;s18;s19;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;7.2653,-.01,0;0,1.4032,0;7.271,1.393,0;1.216,-.7053,0;6.0461,-.7026,0;1.216,2.101,0;6.0579,2.1036,0;2.4246,0,0;4.8406,0,0;2.4246,1.4032,0;4.8466,1.4032,0;4.3877,-.0354,0;4.4159,1.3678,0;3.6356,-.6944,0;3.6356,2.1119,0;4.5016,6.6119,0;3.6356,3.1119,0;3.6356,4.1119,0;3.6356,5.1119,0;3.6356,6.1119,0;-.4333,-.2496,0;7.6969,-.2624,0;-.4327,1.6538,0;7.7053,1.6408,0;1.2167,-1.2053,0;6.0433,-1.2026,0;1.2167,2.601,0;6.0593,2.6036,0;4.8749,.0769,0;4.6155,-.4805,0;4.6619,1.8031,0;4.8981,1.2357,0;3.6361,-1.1944,0;4.2516,7.0449,0;4.7516,6.1789,0;4.9346,6.8619,0;4.1356,3.1119,0;3.1356,3.1119,0;4.1356,4.1119,0;3.1356,4.1119,0;3.1356,5.1119,0;4.1356,5.1119,0;3.2026,6.3619,0;
Duplicates	DB00934_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00934_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00934_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00934_p0.sdf