CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4780_p0 (1949)

Formula C₂₉H₃₆N₂O₄

MW 476.61

InChIKey MBYXEBXZARTUSS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.92

logP 5.3951

PSA 53.05

MR 143.169

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.23831

PM7_Total_Energy_ev -5599.9088

PM7_Electronic_Energy_ev -57000.28316

PM7_Dipole_Debye 3.52099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 465.06

PM7_COSMO_Volue_cubic_ang 602.35

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 7.519

PM7_Global_Hardness_ev 3.7595

PM7_Global_Softness_ev 0.26599281819390874

PM7_Chemical_Potential_ev -4.7415

PM7_Electronigativity_ev 4.7415

PM7_Back_Donation_Energy_ev -0.939875

PM7_Electrophilicity_ev 2.9900016292060116

OPENEYE_Name (2~{R},3~{R},5~{R},11~{b}~{S})-2-[(6,7-dimethoxy-1-isoquinolyl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizine

SMILES c1cnc(c2c1cc(c(c2)OC)OC)CC3CC4c5cc(c(cc5CCN4CC3CC)OC)OC

Canonical_SMILES CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1Cc1nccc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC

InChI 1/C29H36N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h7,9,13-16,18,21,25H,6,8,10-12,17H2,1-5H3

InChI_3D 1S/C29H36N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h7,9,13-16,18,21,25H,6,8,10-12,17H2,1-5H3/t18-,21-,25-/m0/s1

AuxInfo 1/0/N:23,24,26,25,27,29,1,16,6,18,28,17,2,4,3,5,19,22,7,9,21,8,10,15,20,11,13,12,14,30,31,32,34,33,35/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s1d2;d3s7;d4;d5s9;s2;s3d11;s4;s5d13;s8;s9;;s16;;s10s17;s17;s19s21;;;;;;s15s21;s22s23;s6d15;s18s19s20;s11s24;s12s25;s13s26;s14s27;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;/rC:9.0061,-2.5525,0;8.4065,-4.1787,0;6.5109,-3.4872,0;.5098,.866,0;1.5058,-.8814,0;8.8387,-1.5584,0;8.2344,-3.1937,0;7.288,-2.8439,0;1.5098,.8605,0;2.0078,-.0133,0;7.639,-4.8256,0;6.6912,-4.4798,0;;.4981,-.8737,0;7.1135,-1.8529,0;2.0203,1.7335,0;3.5212,-.8973,0;3.0288,1.7326,0;4.5383,.8534,0;3.0202,-.024,0;4.5328,-.9029,0;5.0414,-.0275,0;7.1551,1.7317,0;7.0478,-6.4536,0;4.4127,-5.2677,0;-1.506,-.8556,0;.4868,-2.6057,0;6.1751,-1.5075,0;6.3865,1.092,0;7.8926,-1.2086,0;3.5288,.8513,0;7.8134,-5.8102,0;5.3531,-5.6076,0;-1,.007,0;-.0076,-1.7364,0;9.4749,-2.7265,0;8.8764,-4.3496,0;6.0412,-3.3158,0;.2628,1.3007,0;1.754,-1.3155,0;9.2238,-1.2394,0;1.5511,1.9064,0;2.1083,2.2257,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.9435,2.2253,0;3.4996,1.9011,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;4.4437,-1.3949,0;5.4233,-.3502,0;7.475,1.3473,0;6.8353,2.116,0;7.5394,2.0515,0;6.7261,-6.0708,0;7.3695,-6.8364,0;6.665,-6.7753,0;4.5827,-4.7975,0;4.2427,-5.7379,0;3.9425,-5.0977,0;-1.0747,-1.1086,0;-1.9373,-.6026,0;-1.759,-1.2868,0;.0521,-2.8529,0;.9214,-2.3586,0;.7339,-3.0404,0;6.0023,-1.9767,0;6.3478,-1.0382,0;6.0667,1.4763,0;6.7064,.7076,0;

Duplicates ChEBI4780_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4780_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4780_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4780_p0.sdf

Formula	C₂₉H₃₆N₂O₄
MW	476.61
InChIKey	MBYXEBXZARTUSS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.92
logP	5.3951
PSA	53.05
MR	143.169
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.23831
PM7_Total_Energy_ev	-5599.9088
PM7_Electronic_Energy_ev	-57000.28316
PM7_Dipole_Debye	3.52099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	465.06
PM7_COSMO_Volue_cubic_ang	602.35
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	7.519
PM7_Global_Hardness_ev	3.7595
PM7_Global_Softness_ev	0.26599281819390874
PM7_Chemical_Potential_ev	-4.7415
PM7_Electronigativity_ev	4.7415
PM7_Back_Donation_Energy_ev	-0.939875
PM7_Electrophilicity_ev	2.9900016292060116
OPENEYE_Name	(2~{R},3~{R},5~{R},11~{b}~{S})-2-[(6,7-dimethoxy-1-isoquinolyl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizine
SMILES	c1cnc(c2c1cc(c(c2)OC)OC)CC3CC4c5cc(c(cc5CCN4CC3CC)OC)OC
Canonical_SMILES	CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1Cc1nccc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC
InChI	1/C29H36N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h7,9,13-16,18,21,25H,6,8,10-12,17H2,1-5H3
InChI_3D	1S/C29H36N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h7,9,13-16,18,21,25H,6,8,10-12,17H2,1-5H3/t18-,21-,25-/m0/s1
AuxInfo	1/0/N:23,24,26,25,27,29,1,16,6,18,28,17,2,4,3,5,19,22,7,9,21,8,10,15,20,11,13,12,14,30,31,32,34,33,35/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s1d2;d3s7;d4;d5s9;s2;s3d11;s4;s5d13;s8;s9;;s16;;s10s17;s17;s19s21;;;;;;s15s21;s22s23;s6d15;s18s19s20;s11s24;s12s25;s13s26;s14s27;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;/rC:9.0061,-2.5525,0;8.4065,-4.1787,0;6.5109,-3.4872,0;.5098,.866,0;1.5058,-.8814,0;8.8387,-1.5584,0;8.2344,-3.1937,0;7.288,-2.8439,0;1.5098,.8605,0;2.0078,-.0133,0;7.639,-4.8256,0;6.6912,-4.4798,0;;.4981,-.8737,0;7.1135,-1.8529,0;2.0203,1.7335,0;3.5212,-.8973,0;3.0288,1.7326,0;4.5383,.8534,0;3.0202,-.024,0;4.5328,-.9029,0;5.0414,-.0275,0;7.1551,1.7317,0;7.0478,-6.4536,0;4.4127,-5.2677,0;-1.506,-.8556,0;.4868,-2.6057,0;6.1751,-1.5075,0;6.3865,1.092,0;7.8926,-1.2086,0;3.5288,.8513,0;7.8134,-5.8102,0;5.3531,-5.6076,0;-1,.007,0;-.0076,-1.7364,0;9.4749,-2.7265,0;8.8764,-4.3496,0;6.0412,-3.3158,0;.2628,1.3007,0;1.754,-1.3155,0;9.2238,-1.2394,0;1.5511,1.9064,0;2.1083,2.2257,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.9435,2.2253,0;3.4996,1.9011,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;4.4437,-1.3949,0;5.4233,-.3502,0;7.475,1.3473,0;6.8353,2.116,0;7.5394,2.0515,0;6.7261,-6.0708,0;7.3695,-6.8364,0;6.665,-6.7753,0;4.5827,-4.7975,0;4.2427,-5.7379,0;3.9425,-5.0977,0;-1.0747,-1.1086,0;-1.9373,-.6026,0;-1.759,-1.2868,0;.0521,-2.8529,0;.9214,-2.3586,0;.7339,-3.0404,0;6.0023,-1.9767,0;6.3478,-1.0382,0;6.0667,1.4763,0;6.7064,.7076,0;
Duplicates	ChEBI4780_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4780_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4780_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4780_p0.sdf