CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36380_p0 (11807)

Formula C₂₅H₃₂N₂

MW 360.54

InChIKey KSQYVPHTTWSOHG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.09

logP 5.1757

PSA 15.27

MR 121.083

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.76615

PM7_Total_Energy_ev -3875.24184

PM7_Electronic_Energy_ev -36057.56978

PM7_Dipole_Debye 2.28827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.548

PM7_LUMO_Energy_ev 0.19

PM7_COSMO_Area_square_ang 395.63

PM7_COSMO_Volue_cubic_ang 472.37

PM7_Electron_Affinity_ev -0.19

PM7_Ionization_Energy_ev 8.548

PM7_Energy_Gap_ev 8.738

PM7_Global_Hardness_ev 4.369

PM7_Global_Softness_ev 0.22888532845044632

PM7_Chemical_Potential_ev -4.179

PM7_Electronigativity_ev 4.179

PM7_Back_Donation_Energy_ev -1.09225

PM7_Electrophilicity_ev 1.9986313801785305

OPENEYE_Name (2~{S},3~{R},5~{R},11~{b}~{S})-3-ethyl-2-[[(1~{R})-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizine

SMILES c1ccc2c(c1)CCN3C2CC(C(C3)CC)CC4c5ccccc5CCN4

Canonical_SMILES CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cccc2)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

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/t18-,21-,24+,25-/m0/s1

AuxInfo 1/0/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/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;8.3776,-1.4301,0;

Duplicates ChEBI36380_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36380_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36380_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36380_p0.sdf

Formula	C₂₅H₃₂N₂
MW	360.54
InChIKey	KSQYVPHTTWSOHG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.09
logP	5.1757
PSA	15.27
MR	121.083
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.76615
PM7_Total_Energy_ev	-3875.24184
PM7_Electronic_Energy_ev	-36057.56978
PM7_Dipole_Debye	2.28827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.548
PM7_LUMO_Energy_ev	0.19
PM7_COSMO_Area_square_ang	395.63
PM7_COSMO_Volue_cubic_ang	472.37
PM7_Electron_Affinity_ev	-0.19
PM7_Ionization_Energy_ev	8.548
PM7_Energy_Gap_ev	8.738
PM7_Global_Hardness_ev	4.369
PM7_Global_Softness_ev	0.22888532845044632
PM7_Chemical_Potential_ev	-4.179
PM7_Electronigativity_ev	4.179
PM7_Back_Donation_Energy_ev	-1.09225
PM7_Electrophilicity_ev	1.9986313801785305
OPENEYE_Name	(2~{S},3~{R},5~{R},11~{b}~{S})-3-ethyl-2-[[(1~{R})-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizine
SMILES	c1ccc2c(c1)CCN3C2CC(C(C3)CC)CC4c5ccccc5CCN4
Canonical_SMILES	CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cccc2)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
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/t18-,21-,24+,25-/m0/s1
AuxInfo	1/0/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/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;8.3776,-1.4301,0;
Duplicates	ChEBI36380_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36380_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36380_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36380_p0.sdf