CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4780_p7 (1950)

Formula C₂₉H₃₇N₂O₄

MW 477.62

InChIKey MBYXEBXZARTUSS-AFXWVRHNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.92

logP 5.6093

PSA 54.25

MR 144.132

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.38775

PM7_Total_Energy_ev -5607.73245

PM7_Electronic_Energy_ev -54726.60688

PM7_Dipole_Debye 13.0656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.717

PM7_LUMO_Energy_ev -3.052

PM7_COSMO_Area_square_ang 499.33

PM7_COSMO_Volue_cubic_ang 590.7

PM7_Electron_Affinity_ev 3.052

PM7_Ionization_Energy_ev 10.717

PM7_Energy_Gap_ev 7.665

PM7_Global_Hardness_ev 3.8325

PM7_Global_Softness_ev 0.2609262883235486

PM7_Chemical_Potential_ev -6.8845

PM7_Electronigativity_ev 6.8845

PM7_Back_Donation_Energy_ev -0.958125

PM7_Electrophilicity_ev 6.183475570776256

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

SMILES c1cnc(c2c1cc(c(c2)OC)OC)CC3CC4c5cc(c(cc5CC[NH+]4CC3CC)OC)OC

Canonical_SMILES CC[C@H]1C[N@H+]2CCc3c([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/p+1/fC29H37N2O4/h31H/q+1

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/p+1/t18-,21-,25-/m0/s1

AuxInfo 1/1/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/F:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;3.7787,.4182,0;

Duplicates ChEBI4780_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4780_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4780_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4780_p7.sdf

Formula	C₂₉H₃₇N₂O₄
MW	477.62
InChIKey	MBYXEBXZARTUSS-AFXWVRHNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.92
logP	5.6093
PSA	54.25
MR	144.132
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.38775
PM7_Total_Energy_ev	-5607.73245
PM7_Electronic_Energy_ev	-54726.60688
PM7_Dipole_Debye	13.0656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.717
PM7_LUMO_Energy_ev	-3.052
PM7_COSMO_Area_square_ang	499.33
PM7_COSMO_Volue_cubic_ang	590.7
PM7_Electron_Affinity_ev	3.052
PM7_Ionization_Energy_ev	10.717
PM7_Energy_Gap_ev	7.665
PM7_Global_Hardness_ev	3.8325
PM7_Global_Softness_ev	0.2609262883235486
PM7_Chemical_Potential_ev	-6.8845
PM7_Electronigativity_ev	6.8845
PM7_Back_Donation_Energy_ev	-0.958125
PM7_Electrophilicity_ev	6.183475570776256
OPENEYE_Name	(2~{R},3~{R},5~{R},11~{b}~{S})-2-[(6,7-dimethoxy-1-isoquinolyl)methyl]-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11~{b}-octahydrobenzo[a]quinolizin-5-ium
SMILES	c1cnc(c2c1cc(c(c2)OC)OC)CC3CC4c5cc(c(cc5CC[NH+]4CC3CC)OC)OC
Canonical_SMILES	CC[C@H]1C[N@H+]2CCc3c([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/p+1/fC29H37N2O4/h31H/q+1
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/p+1/t18-,21-,25-/m0/s1
AuxInfo	1/1/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/F:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;3.7787,.4182,0;
Duplicates	ChEBI4780_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4780_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4780_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4780_p7.sdf