CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3193_p7 (1094)

Formula C₂₃H₂₇N₂O₄

MW 395.48

InChIKey RRKTZKIUPZVBMF-LJLCUSJZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 7

Number_Bonds 62

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 2.3268

PSA 52.44

MR 115.002

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.13113

PM7_Total_Energy_ev -4735.46454

PM7_Electronic_Energy_ev -44849.7939

PM7_Dipole_Debye 16.89516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.83

PM7_LUMO_Energy_ev -3.69

PM7_COSMO_Area_square_ang 362.36

PM7_COSMO_Volue_cubic_ang 453.06

PM7_Electron_Affinity_ev 3.69

PM7_Ionization_Energy_ev 10.83

PM7_Energy_Gap_ev 7.14

PM7_Global_Hardness_ev 3.57

PM7_Global_Softness_ev 0.2801120448179272

PM7_Chemical_Potential_ev -7.26

PM7_Electronigativity_ev 7.26

PM7_Back_Donation_Energy_ev -0.8925

PM7_Electrophilicity_ev 7.382016806722689

OPENEYE_Name (4~{a}~{R},5~{a}~{S},6~{S},8~{a}~{S},13~{a}~{S},15~{a}~{S},15~{b}~{R})-10,11-dimethoxy-2,4~{a},5,5~{a},6,7,8,13~{a},15,15~{a},15~{b},16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one

SMILES c1c2c(cc(c1OC)OC)N3C(=O)CC4C5C3C26CC[NH+]7C6CC5C(=CCO4)C7

Canonical_SMILES COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CC[N@@H+]2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2

InChI 1/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/p+1/fC23H27N2O4/h24H/q+1

InChI_3D 1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/p+1/t13-,18-,19-,21-,22-,23+/m0/s1

AuxInfo 1/1/N:22,23,7,13,15,10,14,1,2,12,11,8,16,3,4,5,6,20,18,9,17,19,21,25,24,26,28,29,27/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;s7;s8;s9;;;s13;s8s14;s16;s14;s17;s12s17;s3s13s18s19;;;s4s9s19;s11s15s18;d9;s10s20;s5s22;s6s23;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s25;/rC:.8807,1.5189,0;.8705,-.5084,0;1.7567,1.0048,0;1.7516,-.0088,0;.0052,1.0136,0;;7.0032,-.0153,0;6.1278,.4915,0;2.6202,-1.5198,0;7.0019,-1.0289,0;6.1226,1.5051,0;3.4903,-2.0337,0;3.4964,2.0119,0;5.2562,.9815,0;4.377,2.5135,0;5.2541,-.0244,0;4.3788,-.5211,0;4.3856,1.4945,0;3.5068,-.015,0;4.3665,-1.5302,0;3.5136,.9935,0;-.8569,2.5159,0;-.8736,-1.4956,0;2.6274,-.5143,0;5.2575,2.0067,0;1.75,-2.0124,0;5.2295,-2.0425,0;-.8595,1.5159,0;-.8685,-.4956,0;.8825,2.0189,0;.8673,-1.0084,0;7.4365,.2342,0;7.4945,-.9432,0;7.1714,-1.4993,0;6.2934,1.975,0;6.6153,1.4197,0;3.8099,-2.4182,0;3.1662,-2.4144,0;3.0048,1.9205,0;3.3246,2.4814,0;5.4303,1.4502,0;5.7482,.8925,0;4.0569,2.8976,0;4.6988,2.8962,0;5.5046,-.4571,0;3.944,-.768,0;4.3829,.9945,0;3.0756,.238,0;4.8025,-1.2855,0;-.3569,2.5146,0;-1.3569,2.5172,0;-.8555,3.0159,0;-1.3736,-1.4931,0;-.3736,-1.4981,0;-.8761,-1.9956,0;5.5076,2.4396,0;

Duplicates ChEBI3193_p7;ChEBI91694_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3193_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3193_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3193_p7.sdf

Formula	C₂₃H₂₇N₂O₄
MW	395.48
InChIKey	RRKTZKIUPZVBMF-LJLCUSJZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	7
Number_Bonds	62
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	2.3268
PSA	52.44
MR	115.002
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.13113
PM7_Total_Energy_ev	-4735.46454
PM7_Electronic_Energy_ev	-44849.7939
PM7_Dipole_Debye	16.89516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.83
PM7_LUMO_Energy_ev	-3.69
PM7_COSMO_Area_square_ang	362.36
PM7_COSMO_Volue_cubic_ang	453.06
PM7_Electron_Affinity_ev	3.69
PM7_Ionization_Energy_ev	10.83
PM7_Energy_Gap_ev	7.14
PM7_Global_Hardness_ev	3.57
PM7_Global_Softness_ev	0.2801120448179272
PM7_Chemical_Potential_ev	-7.26
PM7_Electronigativity_ev	7.26
PM7_Back_Donation_Energy_ev	-0.8925
PM7_Electrophilicity_ev	7.382016806722689
OPENEYE_Name	(4~{a}~{R},5~{a}~{S},6~{S},8~{a}~{S},13~{a}~{S},15~{a}~{S},15~{b}~{R})-10,11-dimethoxy-2,4~{a},5,5~{a},6,7,8,13~{a},15,15~{a},15~{b},16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one
SMILES	c1c2c(cc(c1OC)OC)N3C(=O)CC4C5C3C26CC[NH+]7C6CC5C(=CCO4)C7
Canonical_SMILES	COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CC[N@@H+]2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2
InChI	1/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/p+1/fC23H27N2O4/h24H/q+1
InChI_3D	1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/p+1/t13-,18-,19-,21-,22-,23+/m0/s1
AuxInfo	1/1/N:22,23,7,13,15,10,14,1,2,12,11,8,16,3,4,5,6,20,18,9,17,19,21,25,24,26,28,29,27/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;s7;s8;s9;;;s13;s8s14;s16;s14;s17;s12s17;s3s13s18s19;;;s4s9s19;s11s15s18;d9;s10s20;s5s22;s6s23;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s25;/rC:.8807,1.5189,0;.8705,-.5084,0;1.7567,1.0048,0;1.7516,-.0088,0;.0052,1.0136,0;;7.0032,-.0153,0;6.1278,.4915,0;2.6202,-1.5198,0;7.0019,-1.0289,0;6.1226,1.5051,0;3.4903,-2.0337,0;3.4964,2.0119,0;5.2562,.9815,0;4.377,2.5135,0;5.2541,-.0244,0;4.3788,-.5211,0;4.3856,1.4945,0;3.5068,-.015,0;4.3665,-1.5302,0;3.5136,.9935,0;-.8569,2.5159,0;-.8736,-1.4956,0;2.6274,-.5143,0;5.2575,2.0067,0;1.75,-2.0124,0;5.2295,-2.0425,0;-.8595,1.5159,0;-.8685,-.4956,0;.8825,2.0189,0;.8673,-1.0084,0;7.4365,.2342,0;7.4945,-.9432,0;7.1714,-1.4993,0;6.2934,1.975,0;6.6153,1.4197,0;3.8099,-2.4182,0;3.1662,-2.4144,0;3.0048,1.9205,0;3.3246,2.4814,0;5.4303,1.4502,0;5.7482,.8925,0;4.0569,2.8976,0;4.6988,2.8962,0;5.5046,-.4571,0;3.944,-.768,0;4.3829,.9945,0;3.0756,.238,0;4.8025,-1.2855,0;-.3569,2.5146,0;-1.3569,2.5172,0;-.8555,3.0159,0;-1.3736,-1.4931,0;-.3736,-1.4981,0;-.8761,-1.9956,0;5.5076,2.4396,0;
Duplicates	ChEBI3193_p7;ChEBI91694_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3193_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3193_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3193_p7.sdf