CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2536_p0 (651)

Formula C₂₉H₃₇N₃O₃

MW 475.63

InChIKey BZIKDLPHKDIUHH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 5.3798

PSA 69.75

MR 147.946

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.60889

PM7_Total_Energy_ev -5505.01389

PM7_Electronic_Energy_ev -54591.87059

PM7_Dipole_Debye 2.72418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.299

PM7_LUMO_Energy_ev -0.084

PM7_COSMO_Area_square_ang 490.41

PM7_COSMO_Volue_cubic_ang 587

PM7_Electron_Affinity_ev 0.084

PM7_Ionization_Energy_ev 8.299

PM7_Energy_Gap_ev 8.215

PM7_Global_Hardness_ev 4.1075

PM7_Global_Softness_ev 0.24345709068776628

PM7_Chemical_Potential_ev -4.1915

PM7_Electronigativity_ev 4.1915

PM7_Back_Donation_Energy_ev -1.026875

PM7_Electrophilicity_ev 2.1386089166159463

OPENEYE_Name (2~{S},3~{R},5~{R},11~{b}~{S})-3-ethyl-9,10-dimethoxy-2-[[(1~{R})-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indol-1-yl]methyl]-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-8-ol

SMILES c1ccc2c(c1)c3c([nH]2)C(NCC3)CC4CC5c6cc(c(c(c6CCN5CC4CC)O)OC)OC

Canonical_SMILES CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1c2cccc1)cc(c(c3O)OC)OC

InChI 1/C29H37N3O3/c1-4-17-16-32-12-10-21-22(15-26(34-2)29(35-3)28(21)33)25(32)14-18(17)13-24-27-20(9-11-30-24)19-7-5-6-8-23(19)31-27/h5-8,15,17-18,24-25,30-31,33H,4,9-14,16H2,1-3H3

InChI_3D 1S/C29H37N3O3/c1-4-17-16-32-12-10-21-22(15-26(34-2)29(35-3)28(21)33)25(32)14-18(17)13-24-27-20(9-11-30-24)19-7-5-6-8-23(19)31-27/h5-8,15,17-18,24-25,30-31,33H,4,9-14,16H2,1-3H3/t17-,18-,24+,25-/m0/s1

AuxInfo 1/0/N:25,26,27,29,1,2,3,4,15,16,18,19,28,17,5,20,24,23,6,8,9,7,10,22,21,11,14,12,13,31,30,32,33,34,35/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5;s6;s7;d4s6;s5;d9;d11s12;d8;s8;s9;;s15;s16;;s7s17;s14;s17;s20s23;;;;s22s23;s24s25;s10s14;s18s22;s19s20s21;s12;s11s26;s13s27;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s31;s33;/rC:6.4256,-6.1815,0;5.5031,-5.7686,0;7.2378,-5.593,0;5.4035,-4.767,0;1.5058,-.8814,0;7.1366,-4.5968,0;2.0078,-.0133,0;7.8096,-3.8504,0;1.5098,.8605,0;6.2196,-4.1809,0;.4981,-.8737,0;.5098,.866,0;;7.3135,-2.9758,0;8.8128,-3.8567,0;2.0203,1.7335,0;3.5212,-.8973,0;9.321,-2.9895,0;3.0288,1.7326,0;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;.4868,-2.6057,0;-1.506,-.8556,0;6.1751,-1.5075,0;6.3865,1.092,0;6.327,-3.1814,0;8.8187,-2.1142,0;3.5288,.8513,0;.0159,1.7355,0;-.0076,-1.7364,0;-1,.007,0;6.4771,-6.6788,0;5.0974,-6.061,0;7.6941,-5.7975,0;4.9479,-4.561,0;1.754,-1.3155,0;9.2815,-4.0308,0;8.7228,-4.3486,0;1.5511,1.9064,0;2.1083,2.2257,0;3.6058,-1.3901,0;3.0507,-1.0666,0;9.7053,-2.6697,0;9.7023,-3.3129,0;2.9435,2.2253,0;3.4996,1.9011,0;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;6.8353,2.116,0;7.475,1.3473,0;7.5394,2.0515,0;.9214,-2.3586,0;.0521,-2.8529,0;.7339,-3.0404,0;-1.9373,-.6026,0;-1.0747,-1.1086,0;-1.759,-1.2868,0;6.0023,-1.9767,0;6.3478,-1.0382,0;6.0667,1.4763,0;6.7063,.7076,0;5.9565,-2.8457,0;9.0698,-1.6818,0;-.4841,1.739,0;

Duplicates ChEBI2536_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2536_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2536_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2536_p0.sdf

Formula	C₂₉H₃₇N₃O₃
MW	475.63
InChIKey	BZIKDLPHKDIUHH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	5.3798
PSA	69.75
MR	147.946
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.60889
PM7_Total_Energy_ev	-5505.01389
PM7_Electronic_Energy_ev	-54591.87059
PM7_Dipole_Debye	2.72418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.299
PM7_LUMO_Energy_ev	-0.084
PM7_COSMO_Area_square_ang	490.41
PM7_COSMO_Volue_cubic_ang	587
PM7_Electron_Affinity_ev	0.084
PM7_Ionization_Energy_ev	8.299
PM7_Energy_Gap_ev	8.215
PM7_Global_Hardness_ev	4.1075
PM7_Global_Softness_ev	0.24345709068776628
PM7_Chemical_Potential_ev	-4.1915
PM7_Electronigativity_ev	4.1915
PM7_Back_Donation_Energy_ev	-1.026875
PM7_Electrophilicity_ev	2.1386089166159463
OPENEYE_Name	(2~{S},3~{R},5~{R},11~{b}~{S})-3-ethyl-9,10-dimethoxy-2-[[(1~{R})-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indol-1-yl]methyl]-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-8-ol
SMILES	c1ccc2c(c1)c3c([nH]2)C(NCC3)CC4CC5c6cc(c(c(c6CCN5CC4CC)O)OC)OC
Canonical_SMILES	CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1c2cccc1)cc(c(c3O)OC)OC
InChI	1/C29H37N3O3/c1-4-17-16-32-12-10-21-22(15-26(34-2)29(35-3)28(21)33)25(32)14-18(17)13-24-27-20(9-11-30-24)19-7-5-6-8-23(19)31-27/h5-8,15,17-18,24-25,30-31,33H,4,9-14,16H2,1-3H3
InChI_3D	1S/C29H37N3O3/c1-4-17-16-32-12-10-21-22(15-26(34-2)29(35-3)28(21)33)25(32)14-18(17)13-24-27-20(9-11-30-24)19-7-5-6-8-23(19)31-27/h5-8,15,17-18,24-25,30-31,33H,4,9-14,16H2,1-3H3/t17-,18-,24+,25-/m0/s1
AuxInfo	1/0/N:25,26,27,29,1,2,3,4,15,16,18,19,28,17,5,20,24,23,6,8,9,7,10,22,21,11,14,12,13,31,30,32,33,34,35/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5;s6;s7;d4s6;s5;d9;d11s12;d8;s8;s9;;s15;s16;;s7s17;s14;s17;s20s23;;;;s22s23;s24s25;s10s14;s18s22;s19s20s21;s12;s11s26;s13s27;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s31;s33;/rC:6.4256,-6.1815,0;5.5031,-5.7686,0;7.2378,-5.593,0;5.4035,-4.767,0;1.5058,-.8814,0;7.1366,-4.5968,0;2.0078,-.0133,0;7.8096,-3.8504,0;1.5098,.8605,0;6.2196,-4.1809,0;.4981,-.8737,0;.5098,.866,0;;7.3135,-2.9758,0;8.8128,-3.8567,0;2.0203,1.7335,0;3.5212,-.8973,0;9.321,-2.9895,0;3.0288,1.7326,0;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;.4868,-2.6057,0;-1.506,-.8556,0;6.1751,-1.5075,0;6.3865,1.092,0;6.327,-3.1814,0;8.8187,-2.1142,0;3.5288,.8513,0;.0159,1.7355,0;-.0076,-1.7364,0;-1,.007,0;6.4771,-6.6788,0;5.0974,-6.061,0;7.6941,-5.7975,0;4.9479,-4.561,0;1.754,-1.3155,0;9.2815,-4.0308,0;8.7228,-4.3486,0;1.5511,1.9064,0;2.1083,2.2257,0;3.6058,-1.3901,0;3.0507,-1.0666,0;9.7053,-2.6697,0;9.7023,-3.3129,0;2.9435,2.2253,0;3.4996,1.9011,0;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;6.8353,2.116,0;7.475,1.3473,0;7.5394,2.0515,0;.9214,-2.3586,0;.0521,-2.8529,0;.7339,-3.0404,0;-1.9373,-.6026,0;-1.0747,-1.1086,0;-1.759,-1.2868,0;6.0023,-1.9767,0;6.3478,-1.0382,0;6.0667,1.4763,0;6.7063,.7076,0;5.9565,-2.8457,0;9.0698,-1.6818,0;-.4841,1.739,0;
Duplicates	ChEBI2536_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2536_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2536_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2536_p0.sdf