CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36380_p7 (11808)

Formula C₂₅H₃₄N₂

MW 362.56

InChIKey KSQYVPHTTWSOHG-ZTCYQBDYNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.09

logP 5.6041

PSA 21.05

MR 123.008

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 358.03077

PM7_Total_Energy_ev -3887.72316

PM7_Electronic_Energy_ev -36882.1964

PM7_Dipole_Debye 7.11115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.763

PM7_LUMO_Energy_ev -5.689

PM7_COSMO_Area_square_ang 402.79

PM7_COSMO_Volue_cubic_ang 480.15

PM7_Electron_Affinity_ev 5.689

PM7_Ionization_Energy_ev 14.763

PM7_Energy_Gap_ev 9.074

PM7_Global_Hardness_ev 4.537

PM7_Global_Softness_ev 0.22040996253030637

PM7_Chemical_Potential_ev -10.226

PM7_Electronigativity_ev 10.226

PM7_Back_Donation_Energy_ev -1.13425

PM7_Electrophilicity_ev 11.52425347145691

OPENEYE_Name (2~{S},3~{R},5~{R},11~{b}~{S})-3-ethyl-2-[[(1~{R})-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-1,2,3,4,5,6,7,11~{b}-octahydrobenzo[a]quinolizin-5-ium

SMILES c1ccc2c(c1)CC[NH+]3C2CC(C(C3)CC)CC4c5ccccc5CC[NH2+]4

Canonical_SMILES CC[C@H]1C[N@H+]2CCc3c([C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1cccc2)cccc3

InChI 1/C25H32N2/c1-2-18-17-27-14-12-20-8-4-6-10-23(20)25(27)16-21(18)15-24-22-9-5-3-7-19(22)11-13-26-24/h3-10,18,21,24-26H,2,11-17H2,1H3/p+2/fC25H34N2/h26-27H/q+2

InChI_3D 1S/C25H32N2/c1-2-18-17-27-14-12-20-8-4-6-10-23(20)25(27)16-21(18)15-24-22-9-5-3-7-19(22)11-13-26-24/h3-10,18,21,24-26H,2,11-17H2,1H3/p+2/t18-,21-,24+,25-/m0/s1

AuxInfo 1/1/N:23,25,2,1,4,3,6,5,8,7,14,13,16,17,24,15,18,22,10,9,21,12,11,20,19,26,27/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;;s14;s13;;s11s15;s12;s15;s18s21;;s20s21;s22s23;s16s20;s17s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:;5.6023,-4.4661,0;.4981,-.8737,0;5.0995,-3.5914,0;.5098,.866,0;6.606,-4.4651,0;1.5058,-.8814,0;5.6004,-2.7157,0;1.5098,.8605,0;7.1083,-3.6005,0;2.0078,-.0133,0;6.6092,-2.7236,0;2.0203,1.7335,0;8.1116,-3.6066,0;3.5212,-.8973,0;8.6234,-2.738,0;3.0288,1.7326,0;4.5383,.8534,0;3.0202,-.024,0;7.1135,-1.8529,0;4.5328,-.9029,0;5.0414,-.0275,0;7.1551,1.7317,0;6.1751,-1.5075,0;6.3865,1.092,0;8.1245,-1.8613,0;3.5288,.8513,0;-.5,.0035,0;5.3521,-4.899,0;.2453,-1.3051,0;4.5995,-3.592,0;.2628,1.3007,0;6.8556,-4.8983,0;1.754,-1.3155,0;5.3512,-2.2822,0;1.5511,1.9064,0;2.1083,2.2257,0;8.5801,-3.7813,0;8.0213,-4.0984,0;3.6058,-1.3901,0;3.0507,-1.0666,0;9.0087,-2.4193,0;9.0039,-3.0624,0;2.9435,2.2253,0;3.4995,1.9011,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;7.2033,-1.361,0;4.4437,-1.3949,0;5.4233,-.3502,0;7.475,1.3473,0;6.8353,2.116,0;7.5394,2.0515,0;6.0023,-1.9767,0;6.3478,-1.0382,0;6.0667,1.4763,0;6.7063,.7076,0;8.0414,-1.3683,0;8.5955,-1.6936,0;3.7786,.4182,0;

Duplicates ChEBI36380_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36380_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36380_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36380_p7.sdf

Formula	C₂₅H₃₄N₂
MW	362.56
InChIKey	KSQYVPHTTWSOHG-ZTCYQBDYNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.09
logP	5.6041
PSA	21.05
MR	123.008
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	358.03077
PM7_Total_Energy_ev	-3887.72316
PM7_Electronic_Energy_ev	-36882.1964
PM7_Dipole_Debye	7.11115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.763
PM7_LUMO_Energy_ev	-5.689
PM7_COSMO_Area_square_ang	402.79
PM7_COSMO_Volue_cubic_ang	480.15
PM7_Electron_Affinity_ev	5.689
PM7_Ionization_Energy_ev	14.763
PM7_Energy_Gap_ev	9.074
PM7_Global_Hardness_ev	4.537
PM7_Global_Softness_ev	0.22040996253030637
PM7_Chemical_Potential_ev	-10.226
PM7_Electronigativity_ev	10.226
PM7_Back_Donation_Energy_ev	-1.13425
PM7_Electrophilicity_ev	11.52425347145691
OPENEYE_Name	(2~{S},3~{R},5~{R},11~{b}~{S})-3-ethyl-2-[[(1~{R})-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-1,2,3,4,5,6,7,11~{b}-octahydrobenzo[a]quinolizin-5-ium
SMILES	c1ccc2c(c1)CC[NH+]3C2CC(C(C3)CC)CC4c5ccccc5CC[NH2+]4
Canonical_SMILES	CC[C@H]1C[N@H+]2CCc3c([C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1cccc2)cccc3
InChI	1/C25H32N2/c1-2-18-17-27-14-12-20-8-4-6-10-23(20)25(27)16-21(18)15-24-22-9-5-3-7-19(22)11-13-26-24/h3-10,18,21,24-26H,2,11-17H2,1H3/p+2/fC25H34N2/h26-27H/q+2
InChI_3D	1S/C25H32N2/c1-2-18-17-27-14-12-20-8-4-6-10-23(20)25(27)16-21(18)15-24-22-9-5-3-7-19(22)11-13-26-24/h3-10,18,21,24-26H,2,11-17H2,1H3/p+2/t18-,21-,24+,25-/m0/s1
AuxInfo	1/1/N:23,25,2,1,4,3,6,5,8,7,14,13,16,17,24,15,18,22,10,9,21,12,11,20,19,26,27/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;;s14;s13;;s11s15;s12;s15;s18s21;;s20s21;s22s23;s16s20;s17s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:;5.6023,-4.4661,0;.4981,-.8737,0;5.0995,-3.5914,0;.5098,.866,0;6.606,-4.4651,0;1.5058,-.8814,0;5.6004,-2.7157,0;1.5098,.8605,0;7.1083,-3.6005,0;2.0078,-.0133,0;6.6092,-2.7236,0;2.0203,1.7335,0;8.1116,-3.6066,0;3.5212,-.8973,0;8.6234,-2.738,0;3.0288,1.7326,0;4.5383,.8534,0;3.0202,-.024,0;7.1135,-1.8529,0;4.5328,-.9029,0;5.0414,-.0275,0;7.1551,1.7317,0;6.1751,-1.5075,0;6.3865,1.092,0;8.1245,-1.8613,0;3.5288,.8513,0;-.5,.0035,0;5.3521,-4.899,0;.2453,-1.3051,0;4.5995,-3.592,0;.2628,1.3007,0;6.8556,-4.8983,0;1.754,-1.3155,0;5.3512,-2.2822,0;1.5511,1.9064,0;2.1083,2.2257,0;8.5801,-3.7813,0;8.0213,-4.0984,0;3.6058,-1.3901,0;3.0507,-1.0666,0;9.0087,-2.4193,0;9.0039,-3.0624,0;2.9435,2.2253,0;3.4995,1.9011,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;7.2033,-1.361,0;4.4437,-1.3949,0;5.4233,-.3502,0;7.475,1.3473,0;6.8353,2.116,0;7.5394,2.0515,0;6.0023,-1.9767,0;6.3478,-1.0382,0;6.0667,1.4763,0;6.7063,.7076,0;8.0414,-1.3683,0;8.5955,-1.6936,0;3.7786,.4182,0;
Duplicates	ChEBI36380_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36380_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36380_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36380_p7.sdf