CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36379_p7 (11806)

Formula C₂₇H₃₅N₃

MW 401.59

InChIKey AIZBUQBFRLEIBW-KGLRDXRRNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 65

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.1

logP 6.0854

PSA 36.84

MR 134.865

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 382.10009

PM7_Total_Energy_ev -4332.73146

PM7_Electronic_Energy_ev -42232.14652

PM7_Dipole_Debye 10.64145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.201

PM7_LUMO_Energy_ev -5.73

PM7_COSMO_Area_square_ang 435.97

PM7_COSMO_Volue_cubic_ang 519.28

PM7_Electron_Affinity_ev 5.73

PM7_Ionization_Energy_ev 13.201

PM7_Energy_Gap_ev 7.471

PM7_Global_Hardness_ev 3.7355

PM7_Global_Softness_ev 0.26770178021683844

PM7_Chemical_Potential_ev -9.4655

PM7_Electronigativity_ev 9.4655

PM7_Back_Donation_Energy_ev -0.933875

PM7_Electrophilicity_ev 11.992462889840718

OPENEYE_Name (2~{S},3~{R},5~{R},11~{b}~{S})-3-ethyl-2-[[(1~{R})-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indol-2-ium-1-yl]methyl]-1,2,3,4,5,6,7,11~{b}-octahydrobenzo[a]quinolizin-5-ium

SMILES c1ccc2c(c1)c3c([nH]2)C([NH2+]CC3)CC4CC5c6ccccc6CC[NH+]5CC4CC

Canonical_SMILES CC[C@H]1C[N@H+]2CCc3c([C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1c2cccc1)cccc3

InChI 1/C27H33N3/c1-2-18-17-30-14-12-19-7-3-4-8-21(19)26(30)16-20(18)15-25-27-23(11-13-28-25)22-9-5-6-10-24(22)29-27/h3-10,18,20,25-26,28-29H,2,11-17H2,1H3/p+2/fC27H35N3/h28,30H/q+2

InChI_3D 1S/C27H33N3/c1-2-18-17-30-14-12-19-7-3-4-8-21(19)26(30)16-20(18)15-25-27-23(11-13-28-25)22-9-5-6-10-24(22)29-27/h3-10,18,20,25-26,28-29H,2,11-17H2,1H3/p+2/t18-,20-,25+,26-/m0/s1

AuxInfo 1/1/N:25,27,2,3,1,4,6,7,5,8,16,15,19,18,26,17,20,24,10,23,11,9,12,13,22,21,14,29,28,30/F:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;s9;d8s9;d12;s10;s12;;s15;s16;;s11s17;s14;s17;s20s23;;s22s23;s24s25;s13s14;s19s22;s18s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s29;s30;/rC:6.4256,-6.1815,0;;.4981,-.8737,0;5.5031,-5.7686,0;7.2378,-5.593,0;.5098,.866,0;1.5058,-.8814,0;5.4035,-4.767,0;7.1366,-4.5968,0;1.5098,.8605,0;2.0078,-.0133,0;7.8096,-3.8504,0;6.2196,-4.1809,0;7.3135,-2.9758,0;2.0203,1.7335,0;8.8128,-3.8567,0;3.5212,-.8973,0;3.0288,1.7326,0;9.321,-2.9895,0;4.5383,.8534,0;3.0202,-.024,0;7.8173,-2.112,0;4.5328,-.9029,0;5.0414,-.0275,0;7.1551,1.7317,0;6.1751,-1.5075,0;6.3865,1.092,0;6.327,-3.1814,0;8.8187,-2.1142,0;3.5288,.8513,0;6.4771,-6.6788,0;-.5,.0035,0;.2453,-1.3051,0;5.0974,-6.061,0;7.6941,-5.7975,0;.2628,1.3007,0;1.754,-1.3155,0;4.9479,-4.561,0;1.5511,1.9064,0;2.1083,2.2257,0;9.2815,-4.0308,0;8.7228,-4.3486,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.9435,2.2253,0;3.4995,1.9011,0;9.7053,-2.6697,0;9.7023,-3.3129,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;7.9056,-1.6199,0;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;5.9565,-2.8457,0;8.7331,-1.6216,0;9.289,-1.9444,0;3.7786,.4182,0;

Duplicates ChEBI36379_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36379_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36379_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36379_p7.sdf

Formula	C₂₇H₃₅N₃
MW	401.59
InChIKey	AIZBUQBFRLEIBW-KGLRDXRRNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	65
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.1
logP	6.0854
PSA	36.84
MR	134.865
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	382.10009
PM7_Total_Energy_ev	-4332.73146
PM7_Electronic_Energy_ev	-42232.14652
PM7_Dipole_Debye	10.64145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.201
PM7_LUMO_Energy_ev	-5.73
PM7_COSMO_Area_square_ang	435.97
PM7_COSMO_Volue_cubic_ang	519.28
PM7_Electron_Affinity_ev	5.73
PM7_Ionization_Energy_ev	13.201
PM7_Energy_Gap_ev	7.471
PM7_Global_Hardness_ev	3.7355
PM7_Global_Softness_ev	0.26770178021683844
PM7_Chemical_Potential_ev	-9.4655
PM7_Electronigativity_ev	9.4655
PM7_Back_Donation_Energy_ev	-0.933875
PM7_Electrophilicity_ev	11.992462889840718
OPENEYE_Name	(2~{S},3~{R},5~{R},11~{b}~{S})-3-ethyl-2-[[(1~{R})-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indol-2-ium-1-yl]methyl]-1,2,3,4,5,6,7,11~{b}-octahydrobenzo[a]quinolizin-5-ium
SMILES	c1ccc2c(c1)c3c([nH]2)C([NH2+]CC3)CC4CC5c6ccccc6CC[NH+]5CC4CC
Canonical_SMILES	CC[C@H]1C[N@H+]2CCc3c([C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1c2cccc1)cccc3
InChI	1/C27H33N3/c1-2-18-17-30-14-12-19-7-3-4-8-21(19)26(30)16-20(18)15-25-27-23(11-13-28-25)22-9-5-6-10-24(22)29-27/h3-10,18,20,25-26,28-29H,2,11-17H2,1H3/p+2/fC27H35N3/h28,30H/q+2
InChI_3D	1S/C27H33N3/c1-2-18-17-30-14-12-19-7-3-4-8-21(19)26(30)16-20(18)15-25-27-23(11-13-28-25)22-9-5-6-10-24(22)29-27/h3-10,18,20,25-26,28-29H,2,11-17H2,1H3/p+2/t18-,20-,25+,26-/m0/s1
AuxInfo	1/1/N:25,27,2,3,1,4,6,7,5,8,16,15,19,18,26,17,20,24,10,23,11,9,12,13,22,21,14,29,28,30/F:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;s9;d8s9;d12;s10;s12;;s15;s16;;s11s17;s14;s17;s20s23;;s22s23;s24s25;s13s14;s19s22;s18s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s29;s30;/rC:6.4256,-6.1815,0;;.4981,-.8737,0;5.5031,-5.7686,0;7.2378,-5.593,0;.5098,.866,0;1.5058,-.8814,0;5.4035,-4.767,0;7.1366,-4.5968,0;1.5098,.8605,0;2.0078,-.0133,0;7.8096,-3.8504,0;6.2196,-4.1809,0;7.3135,-2.9758,0;2.0203,1.7335,0;8.8128,-3.8567,0;3.5212,-.8973,0;3.0288,1.7326,0;9.321,-2.9895,0;4.5383,.8534,0;3.0202,-.024,0;7.8173,-2.112,0;4.5328,-.9029,0;5.0414,-.0275,0;7.1551,1.7317,0;6.1751,-1.5075,0;6.3865,1.092,0;6.327,-3.1814,0;8.8187,-2.1142,0;3.5288,.8513,0;6.4771,-6.6788,0;-.5,.0035,0;.2453,-1.3051,0;5.0974,-6.061,0;7.6941,-5.7975,0;.2628,1.3007,0;1.754,-1.3155,0;4.9479,-4.561,0;1.5511,1.9064,0;2.1083,2.2257,0;9.2815,-4.0308,0;8.7228,-4.3486,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.9435,2.2253,0;3.4995,1.9011,0;9.7053,-2.6697,0;9.7023,-3.3129,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;7.9056,-1.6199,0;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;5.9565,-2.8457,0;8.7331,-1.6216,0;9.289,-1.9444,0;3.7786,.4182,0;
Duplicates	ChEBI36379_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36379_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36379_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36379_p7.sdf