CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4433_p7 (1752)

Formula C₂₉H₃₉N₃O₂

MW 461.65

InChIKey AVJZNOIWPGXYKM-JIWYGUNZNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 73

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.04

logP 6.1026

PSA 55.3

MR 147.849

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 304.58573

PM7_Total_Energy_ev -5222.53883

PM7_Electronic_Energy_ev -52366.73285

PM7_Dipole_Debye 10.47395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.115

PM7_LUMO_Energy_ev -5.618

PM7_COSMO_Area_square_ang 491.28

PM7_COSMO_Volue_cubic_ang 582.89

PM7_Electron_Affinity_ev 5.618

PM7_Ionization_Energy_ev 13.115

PM7_Energy_Gap_ev 7.497

PM7_Global_Hardness_ev 3.7485

PM7_Global_Softness_ev 0.2667733760170735

PM7_Chemical_Potential_ev -9.3665

PM7_Electronigativity_ev 9.3665

PM7_Back_Donation_Energy_ev -0.937125

PM7_Electrophilicity_ev 11.702190509537148

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-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)CC4CC5c6cc(c(cc6CC[NH+]5CC4CC)OC)OC

Canonical_SMILES CC[C@H]1C[N@H+]2CCc3c([C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1c2cccc1)cc(c(c3)OC)OC

InChI 1/C29H37N3O2/c1-4-18-17-32-12-10-19-15-27(33-2)28(34-3)16-23(19)26(32)14-20(18)13-25-29-22(9-11-30-25)21-7-5-6-8-24(21)31-29/h5-8,15-16,18,20,25-26,30-31H,4,9-14,17H2,1-3H3/p+2/fC29H39N3O2/h30,32H/q+2

InChI_3D 1S/C29H37N3O2/c1-4-18-17-32-12-10-19-15-27(33-2)28(34-3)16-23(19)26(32)14-20(18)13-25-29-22(9-11-30-25)21-7-5-6-8-24(21)31-29/h5-8,15-16,18,20,25-26,30-31H,4,9-14,17H2,1-3H3/p+2/t18-,20-,25+,26-/m0/s1

AuxInfo 1/1/N:25,26,27,29,1,2,3,4,16,15,19,18,28,17,5,6,20,24,8,23,7,10,9,11,22,21,12,13,14,31,30,32,33,34/F:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d6s8;s7;d4s7;s5;s6d12;d10;s8;s10;;s15;s16;;s9s17;s14;s17;s20s23;;;;s22s23;s24s25;s11s14;s19s22;s18s20s21;s12s26;s13s27;s1;s2;s3;s4;s5;s6;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;s31;s32;/rC:6.4256,-6.1815,0;5.5031,-5.7686,0;7.2378,-5.593,0;5.4035,-4.767,0;.5098,.866,0;1.5058,-.8814,0;7.1366,-4.5968,0;1.5098,.8605,0;2.0078,-.0133,0;7.8096,-3.8504,0;6.2196,-4.1809,0;;.4981,-.8737,0;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;-1.506,-.8556,0;.4868,-2.6057,0;6.1751,-1.5075,0;6.3865,1.092,0;6.327,-3.1814,0;8.8187,-2.1142,0;3.5288,.8513,0;-1,.007,0;-.0076,-1.7364,0;6.4771,-6.6788,0;5.0974,-6.061,0;7.6941,-5.7975,0;4.9479,-4.561,0;.2628,1.3007,0;1.754,-1.3155,0;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;3.4996,1.9011,0;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;-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;5.9565,-2.8457,0;8.7331,-1.6216,0;9.289,-1.9444,0;3.7787,.4182,0;

Duplicates ChEBI4433_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4433_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4433_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4433_p7.sdf

Formula	C₂₉H₃₉N₃O₂
MW	461.65
InChIKey	AVJZNOIWPGXYKM-JIWYGUNZNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	73
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.04
logP	6.1026
PSA	55.3
MR	147.849
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	304.58573
PM7_Total_Energy_ev	-5222.53883
PM7_Electronic_Energy_ev	-52366.73285
PM7_Dipole_Debye	10.47395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.115
PM7_LUMO_Energy_ev	-5.618
PM7_COSMO_Area_square_ang	491.28
PM7_COSMO_Volue_cubic_ang	582.89
PM7_Electron_Affinity_ev	5.618
PM7_Ionization_Energy_ev	13.115
PM7_Energy_Gap_ev	7.497
PM7_Global_Hardness_ev	3.7485
PM7_Global_Softness_ev	0.2667733760170735
PM7_Chemical_Potential_ev	-9.3665
PM7_Electronigativity_ev	9.3665
PM7_Back_Donation_Energy_ev	-0.937125
PM7_Electrophilicity_ev	11.702190509537148
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-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)CC4CC5c6cc(c(cc6CC[NH+]5CC4CC)OC)OC
Canonical_SMILES	CC[C@H]1C[N@H+]2CCc3c([C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1c2cccc1)cc(c(c3)OC)OC
InChI	1/C29H37N3O2/c1-4-18-17-32-12-10-19-15-27(33-2)28(34-3)16-23(19)26(32)14-20(18)13-25-29-22(9-11-30-25)21-7-5-6-8-24(21)31-29/h5-8,15-16,18,20,25-26,30-31H,4,9-14,17H2,1-3H3/p+2/fC29H39N3O2/h30,32H/q+2
InChI_3D	1S/C29H37N3O2/c1-4-18-17-32-12-10-19-15-27(33-2)28(34-3)16-23(19)26(32)14-20(18)13-25-29-22(9-11-30-25)21-7-5-6-8-24(21)31-29/h5-8,15-16,18,20,25-26,30-31H,4,9-14,17H2,1-3H3/p+2/t18-,20-,25+,26-/m0/s1
AuxInfo	1/1/N:25,26,27,29,1,2,3,4,16,15,19,18,28,17,5,6,20,24,8,23,7,10,9,11,22,21,12,13,14,31,30,32,33,34/F:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d6s8;s7;d4s7;s5;s6d12;d10;s8;s10;;s15;s16;;s9s17;s14;s17;s20s23;;;;s22s23;s24s25;s11s14;s19s22;s18s20s21;s12s26;s13s27;s1;s2;s3;s4;s5;s6;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;s31;s32;/rC:6.4256,-6.1815,0;5.5031,-5.7686,0;7.2378,-5.593,0;5.4035,-4.767,0;.5098,.866,0;1.5058,-.8814,0;7.1366,-4.5968,0;1.5098,.8605,0;2.0078,-.0133,0;7.8096,-3.8504,0;6.2196,-4.1809,0;;.4981,-.8737,0;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;-1.506,-.8556,0;.4868,-2.6057,0;6.1751,-1.5075,0;6.3865,1.092,0;6.327,-3.1814,0;8.8187,-2.1142,0;3.5288,.8513,0;-1,.007,0;-.0076,-1.7364,0;6.4771,-6.6788,0;5.0974,-6.061,0;7.6941,-5.7975,0;4.9479,-4.561,0;.2628,1.3007,0;1.754,-1.3155,0;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;3.4996,1.9011,0;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;-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;5.9565,-2.8457,0;8.7331,-1.6216,0;9.289,-1.9444,0;3.7787,.4182,0;
Duplicates	ChEBI4433_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4433_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4433_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4433_p7.sdf