CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9775_p7 (4502)

Formula C₂₉H₃₉N₃O₃

MW 477.65

InChIKey JRVWIILYWSBUMC-DKDKIIMANA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 5.8082

PSA 75.53

MR 149.872

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 262.41662

PM7_Total_Energy_ev -5517.86569

PM7_Electronic_Energy_ev -54838.43386

PM7_Dipole_Debye 12.74674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.893

PM7_LUMO_Energy_ev -5.642

PM7_COSMO_Area_square_ang 501.02

PM7_COSMO_Volue_cubic_ang 594.81

PM7_Electron_Affinity_ev 5.642

PM7_Ionization_Energy_ev 12.893

PM7_Energy_Gap_ev 7.251

PM7_Global_Hardness_ev 3.6255

PM7_Global_Softness_ev 0.2758240242725141

PM7_Chemical_Potential_ev -9.2675

PM7_Electronigativity_ev 9.2675

PM7_Back_Donation_Energy_ev -0.906375

PM7_Electrophilicity_ev 11.844787787891326

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

SMILES c1cc(cc2c1[nH]c3c2CC[NH2+]C3CC4CC5c6cc(c(cc6CC[NH+]5CC4CC)OC)OC)O

Canonical_SMILES CC[C@H]1C[N@H+]2CCc3c([C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1c2cc(cc1)O)cc(c(c3)OC)OC

InChI 1/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/p+2/fC29H39N3O3/h30,32H/q+2

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

AuxInfo 1/1/N:25,26,27,29,2,1,16,15,19,18,28,17,4,3,5,20,24,7,23,11,9,8,6,10,22,21,12,13,14,31,30,32,33,34,35/F:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4;d5s7;s6;s1d6;s2d3;s4;s5d12;d9;s7;s9;;s15;s16;;s8s17;s14;s17;s20s23;;;;s22s23;s24s25;s10s14;s19s22;s18s20s21;s11;s12s26;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;s31;s32;/rC:5.4035,-4.767,0;5.5031,-5.7686,0;7.2378,-5.593,0;.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;6.4256,-6.1815,0;;.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;6.5285,-7.1762,0;-1,.007,0;-.0076,-1.7364,0;4.9479,-4.561,0;5.0974,-6.061,0;7.6941,-5.7975,0;.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;6.985,-7.3803,0;9.289,-1.9444,0;3.7787,.4182,0;

Duplicates ChEBI9775_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9775_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9775_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9775_p7.sdf

Formula	C₂₉H₃₉N₃O₃
MW	477.65
InChIKey	JRVWIILYWSBUMC-DKDKIIMANA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	5.8082
PSA	75.53
MR	149.872
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	262.41662
PM7_Total_Energy_ev	-5517.86569
PM7_Electronic_Energy_ev	-54838.43386
PM7_Dipole_Debye	12.74674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.893
PM7_LUMO_Energy_ev	-5.642
PM7_COSMO_Area_square_ang	501.02
PM7_COSMO_Volue_cubic_ang	594.81
PM7_Electron_Affinity_ev	5.642
PM7_Ionization_Energy_ev	12.893
PM7_Energy_Gap_ev	7.251
PM7_Global_Hardness_ev	3.6255
PM7_Global_Softness_ev	0.2758240242725141
PM7_Chemical_Potential_ev	-9.2675
PM7_Electronigativity_ev	9.2675
PM7_Back_Donation_Energy_ev	-0.906375
PM7_Electrophilicity_ev	11.844787787891326
OPENEYE_Name	(1~{R})-1-[[(2~{S},3~{R},5~{R},11~{b}~{S})-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11~{b}-octahydrobenzo[a]quinolizin-5-ium-2-yl]methyl]-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indol-2-ium-6-ol
SMILES	c1cc(cc2c1[nH]c3c2CC[NH2+]C3CC4CC5c6cc(c(cc6CC[NH+]5CC4CC)OC)OC)O
Canonical_SMILES	CC[C@H]1C[N@H+]2CCc3c([C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1c2cc(cc1)O)cc(c(c3)OC)OC
InChI	1/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/p+2/fC29H39N3O3/h30,32H/q+2
InChI_3D	1S/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/p+2/t17-,19-,25+,26-/m0/s1
AuxInfo	1/1/N:25,26,27,29,2,1,16,15,19,18,28,17,4,3,5,20,24,7,23,11,9,8,6,10,22,21,12,13,14,31,30,32,33,34,35/F:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4;d5s7;s6;s1d6;s2d3;s4;s5d12;d9;s7;s9;;s15;s16;;s8s17;s14;s17;s20s23;;;;s22s23;s24s25;s10s14;s19s22;s18s20s21;s11;s12s26;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;s31;s32;/rC:5.4035,-4.767,0;5.5031,-5.7686,0;7.2378,-5.593,0;.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;6.4256,-6.1815,0;;.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;6.5285,-7.1762,0;-1,.007,0;-.0076,-1.7364,0;4.9479,-4.561,0;5.0974,-6.061,0;7.6941,-5.7975,0;.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;6.985,-7.3803,0;9.289,-1.9444,0;3.7787,.4182,0;
Duplicates	ChEBI9775_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9775_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9775_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9775_p7.sdf