CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103763_p7 (3874)

Formula C₁₆H₂₁N₂

MW 241.36

InChIKey BOBVEDPUIUXBRK-XPVZFDILNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.3015

PSA 20.23

MR 80.6184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.09401

PM7_Total_Energy_ev -2614.88842

PM7_Electronic_Energy_ev -19966.42844

PM7_Dipole_Debye 11.61087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.982

PM7_LUMO_Energy_ev -3.664

PM7_COSMO_Area_square_ang 273.67

PM7_COSMO_Volue_cubic_ang 309.68

PM7_Electron_Affinity_ev 3.664

PM7_Ionization_Energy_ev 10.982

PM7_Energy_Gap_ev 7.318

PM7_Global_Hardness_ev 3.659

PM7_Global_Softness_ev 0.2732987154960372

PM7_Chemical_Potential_ev -7.323

PM7_Electronigativity_ev 7.323

PM7_Back_Donation_Energy_ev -0.91475

PM7_Electrophilicity_ev 7.328003416233944

OPENEYE_Name (2~{S},4~{a}~{S},11~{c}~{S})-2-methyl-2,3,4,4~{a},5,6,7,11~{c}-octahydro-1~{H}-pyrido[4,3-c]carbazol-2-ium

SMILES c1ccc2c(c1)c3c([nH]2)CCC4C3C[NH+](CC4)C

Canonical_SMILES C[N@H+]1CC[C@H]2[C@H](C1)c1c(CC2)[nH]c2c1cccc2

InChI 1/C16H20N2/c1-18-9-8-11-6-7-15-16(13(11)10-18)12-4-2-3-5-14(12)17-15/h2-5,11,13,17H,6-10H2,1H3/p+1/fC16H21N2/h18H/q+1

InChI_3D 1S/C16H20N2/c1-18-9-8-11-6-7-15-16(13(11)10-18)12-4-2-3-5-14(12)17-15/h2-5,11,13,17H,6-10H2,1H3/p+1/t11-,13-/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,10,9,11,12,13,15,5,14,7,8,6,17,18/F:m/rA:39cCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s8;s9;;s11;;s6s13;s10s11s14;;s7s8;s12s13s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;/rC:-6.1172,-1.5142,0;-6.1155,-2.5317,0;-5.2387,-1.0093,0;-5.24,-3.0345,0;-4.3639,-1.5167,0;-2.6076,-1.5144,0;-4.367,-2.5302,0;-2.6096,-2.528,0;-1.7341,-3.0343,0;-.8562,-2.5284,0;.0036,-1.0051,0;;-1.741,-.0093,0;-1.7352,-1.0093,0;-.8634,-1.5098,0;-2.0129,1.8302,0;-3.4873,-3.0381,0;-.8777,.4983,0;-6.5502,-1.2641,0;-6.548,-2.7826,0;-5.2377,-.5093,0;-5.2394,-3.5345,0;-1.413,-3.4176,0;-2.0558,-3.4171,0;-.3642,-2.4394,0;-.6843,-2.9979,0;.4957,-.9165,0;.1763,-1.4743,0;.1682,.4709,0;.4928,-.0845,0;-2.2328,-.0993,0;-1.9154,.4593,0;-1.3032,-.7575,0;-1.2952,-1.7619,0;-2.3934,1.5058,0;-1.6323,2.1545,0;-2.3372,2.2107,0;-3.4866,-3.5381,0;-.5592,.8837,0;

Duplicates CHEMBL103763_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103763_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103763_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103763_p7.sdf

Formula	C₁₆H₂₁N₂
MW	241.36
InChIKey	BOBVEDPUIUXBRK-XPVZFDILNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.3015
PSA	20.23
MR	80.6184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.09401
PM7_Total_Energy_ev	-2614.88842
PM7_Electronic_Energy_ev	-19966.42844
PM7_Dipole_Debye	11.61087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.982
PM7_LUMO_Energy_ev	-3.664
PM7_COSMO_Area_square_ang	273.67
PM7_COSMO_Volue_cubic_ang	309.68
PM7_Electron_Affinity_ev	3.664
PM7_Ionization_Energy_ev	10.982
PM7_Energy_Gap_ev	7.318
PM7_Global_Hardness_ev	3.659
PM7_Global_Softness_ev	0.2732987154960372
PM7_Chemical_Potential_ev	-7.323
PM7_Electronigativity_ev	7.323
PM7_Back_Donation_Energy_ev	-0.91475
PM7_Electrophilicity_ev	7.328003416233944
OPENEYE_Name	(2~{S},4~{a}~{S},11~{c}~{S})-2-methyl-2,3,4,4~{a},5,6,7,11~{c}-octahydro-1~{H}-pyrido[4,3-c]carbazol-2-ium
SMILES	c1ccc2c(c1)c3c([nH]2)CCC4C3C[NH+](CC4)C
Canonical_SMILES	C[N@H+]1CC[C@H]2[C@H](C1)c1c(CC2)[nH]c2c1cccc2
InChI	1/C16H20N2/c1-18-9-8-11-6-7-15-16(13(11)10-18)12-4-2-3-5-14(12)17-15/h2-5,11,13,17H,6-10H2,1H3/p+1/fC16H21N2/h18H/q+1
InChI_3D	1S/C16H20N2/c1-18-9-8-11-6-7-15-16(13(11)10-18)12-4-2-3-5-14(12)17-15/h2-5,11,13,17H,6-10H2,1H3/p+1/t11-,13-/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,10,9,11,12,13,15,5,14,7,8,6,17,18/F:m/rA:39cCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s8;s9;;s11;;s6s13;s10s11s14;;s7s8;s12s13s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;/rC:-6.1172,-1.5142,0;-6.1155,-2.5317,0;-5.2387,-1.0093,0;-5.24,-3.0345,0;-4.3639,-1.5167,0;-2.6076,-1.5144,0;-4.367,-2.5302,0;-2.6096,-2.528,0;-1.7341,-3.0343,0;-.8562,-2.5284,0;.0036,-1.0051,0;;-1.741,-.0093,0;-1.7352,-1.0093,0;-.8634,-1.5098,0;-2.0129,1.8302,0;-3.4873,-3.0381,0;-.8777,.4983,0;-6.5502,-1.2641,0;-6.548,-2.7826,0;-5.2377,-.5093,0;-5.2394,-3.5345,0;-1.413,-3.4176,0;-2.0558,-3.4171,0;-.3642,-2.4394,0;-.6843,-2.9979,0;.4957,-.9165,0;.1763,-1.4743,0;.1682,.4709,0;.4928,-.0845,0;-2.2328,-.0993,0;-1.9154,.4593,0;-1.3032,-.7575,0;-1.2952,-1.7619,0;-2.3934,1.5058,0;-1.6323,2.1545,0;-2.3372,2.2107,0;-3.4866,-3.5381,0;-.5592,.8837,0;
Duplicates	CHEMBL103763_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103763_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103763_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103763_p7.sdf