CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188601 (102908)

Formula C₂₅H₃₁NO₇

MW 457.52

InChIKey BKLYYLUMQLKOQV-JAHDNQKTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.93

logP 4.6953

PSA 134.02

MR 121.191

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.06784

PM7_Total_Energy_ev -5743.22521

PM7_Electronic_Energy_ev -54609.17585

PM7_Dipole_Debye 4.78981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.477

PM7_LUMO_Energy_ev -1.277

PM7_COSMO_Area_square_ang 421.71

PM7_COSMO_Volue_cubic_ang 542.32

PM7_Electron_Affinity_ev 1.277

PM7_Ionization_Energy_ev 9.477

PM7_Energy_Gap_ev 8.2

PM7_Global_Hardness_ev 4.1

PM7_Global_Softness_ev 0.24390243902439024

PM7_Chemical_Potential_ev -5.377

PM7_Electronigativity_ev 5.377

PM7_Back_Donation_Energy_ev -1.025

PM7_Electrophilicity_ev 3.5258693902439022

OPENEYE_Name 3-[(4~{a}~{S},6~{a}~{R},10~{a}~{R},10~{b}~{S})-3-carboxy-4~{a},7,7,10~{a}-tetramethyl-1,5,6,6~{a},8,9,10,10~{b}-octahydrobenzo[f]chromen-2-yl]pyridine-2,6-dicarboxylic acid

SMILES c1cc(nc(c1C2=C(OC3(CCC4C(C3C2)(CCCC4(C)C)C)C)C(=O)O)C(=O)O)C(=O)O

Canonical_SMILES OC(=O)c1ccc(c(n1)C(=O)O)C1=C(O[C@@]2([C@@H](C1)[C@]1(C)CCCC([C@H]1CC2)(C)C)C)C(=O)O

InChI 1/C25H31NO7/c1-23(2)9-5-10-24(3)16(23)8-11-25(4)17(24)12-14(19(33-25)22(31)32)13-6-7-15(20(27)28)26-18(13)21(29)30/h6-7,16-17H,5,8-12H2,1-4H3,(H,27,28)(H,29,30)(H,31,32)/f/h27,29,31H

InChI_3D 1S/C25H31NO7/c1-23(2)9-5-10-24(3)16(23)8-11-25(4)17(24)12-14(19(33-25)22(31)32)13-6-7-15(20(27)28)26-18(13)21(29)30/h6-7,16-17H,5,8-12H2,1-4H3,(H,27,28)(H,29,30)(H,31,32)/t16-,17+,24-,25+/m1/s1

AuxInfo 1/1/N:23,24,22,25,12,1,2,13,15,14,16,11,3,6,4,18,17,5,7,8,9,10,20,19,21,26,27,31,28,32,29,33,30/E:(1,2)(27,28)(29,30)(31,32)/F:23,24,22,25,12,1,2,13,15,14,16,11,3,6,4,18,17,5,7,8,9,10,20,19,21,26,31,27,32,28,33,29,30/E:(1,2)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s3;d6;s4;s5;s7;s6;;;s12;s12;s13;s11;s13;s14s17s18;s15s18;s16s17;s19;s20;s20;s21;d4s5;d8;d9;d10;s7s21;s8;s9;s10;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s31;s32;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3818,-.3797,0;3.2529,.1228,0;-1.735,2.0001,0;2.3856,2.3732,0;3.2548,1.1228,0;2.3792,-1.3874,0;2.3731,-4.4145,0;5.0009,-2.8971,0;2.3736,-3.4029,0;3.2511,-4.9186,0;4.9967,-1.8886,0;3.2499,-1.885,0;4.1222,-3.4016,0;3.2443,-2.8974,0;4.1294,-4.411,0;4.1211,-1.3825,0;3.2466,-3.8974,0;5.8513,-4.0987,0;4.7324,-6.0539,0;5.637,-.5082,0;0,2.0104,0;-1.7379,3.0001,0;3.2502,1.8707,0;2.3897,1.6245,0;4.1215,-.3825,0;-2.5995,1.4976,0;2.3886,3.3732,0;4.1217,1.6212,0;0,-.5,0;-1.3001,.2469,0;2.2092,-1.8576,0;1.8868,-1.3005,0;2.2028,-4.8846,0;1.8807,-4.3279,0;5.4932,-2.8093,0;5.1718,-3.367,0;1.8812,-3.4899,0;2.2019,-2.9333,0;3.5729,-5.3013,0;2.9304,-5.3022,0;5.1672,-1.4186,0;5.4893,-1.9741,0;3.2489,-1.385,0;4.1222,-2.9016,0;3.7466,-3.8963,0;2.7466,-3.8986,0;3.2478,-4.3974,0;5.7621,-3.6067,0;5.9406,-4.5907,0;6.3433,-4.0094,0;5.2017,-5.8816,0;4.263,-6.2262,0;4.9046,-6.5233,0;5.3872,-.0751,0;5.8868,-.9413,0;6.0701,-.2584,0;-3.0333,1.7463,0;2.8223,3.6219,0;4.1227,2.1212,0;

Duplicates ChEBI188601

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188601.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188601.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188601.sdf

Formula	C₂₅H₃₁NO₇
MW	457.52
InChIKey	BKLYYLUMQLKOQV-JAHDNQKTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.93
logP	4.6953
PSA	134.02
MR	121.191
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.06784
PM7_Total_Energy_ev	-5743.22521
PM7_Electronic_Energy_ev	-54609.17585
PM7_Dipole_Debye	4.78981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.477
PM7_LUMO_Energy_ev	-1.277
PM7_COSMO_Area_square_ang	421.71
PM7_COSMO_Volue_cubic_ang	542.32
PM7_Electron_Affinity_ev	1.277
PM7_Ionization_Energy_ev	9.477
PM7_Energy_Gap_ev	8.2
PM7_Global_Hardness_ev	4.1
PM7_Global_Softness_ev	0.24390243902439024
PM7_Chemical_Potential_ev	-5.377
PM7_Electronigativity_ev	5.377
PM7_Back_Donation_Energy_ev	-1.025
PM7_Electrophilicity_ev	3.5258693902439022
OPENEYE_Name	3-[(4~{a}~{S},6~{a}~{R},10~{a}~{R},10~{b}~{S})-3-carboxy-4~{a},7,7,10~{a}-tetramethyl-1,5,6,6~{a},8,9,10,10~{b}-octahydrobenzo[f]chromen-2-yl]pyridine-2,6-dicarboxylic acid
SMILES	c1cc(nc(c1C2=C(OC3(CCC4C(C3C2)(CCCC4(C)C)C)C)C(=O)O)C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(c(n1)C(=O)O)C1=C(O[C@@]2([C@@H](C1)[C@]1(C)CCCC([C@H]1CC2)(C)C)C)C(=O)O
InChI	1/C25H31NO7/c1-23(2)9-5-10-24(3)16(23)8-11-25(4)17(24)12-14(19(33-25)22(31)32)13-6-7-15(20(27)28)26-18(13)21(29)30/h6-7,16-17H,5,8-12H2,1-4H3,(H,27,28)(H,29,30)(H,31,32)/f/h27,29,31H
InChI_3D	1S/C25H31NO7/c1-23(2)9-5-10-24(3)16(23)8-11-25(4)17(24)12-14(19(33-25)22(31)32)13-6-7-15(20(27)28)26-18(13)21(29)30/h6-7,16-17H,5,8-12H2,1-4H3,(H,27,28)(H,29,30)(H,31,32)/t16-,17+,24-,25+/m1/s1
AuxInfo	1/1/N:23,24,22,25,12,1,2,13,15,14,16,11,3,6,4,18,17,5,7,8,9,10,20,19,21,26,27,31,28,32,29,33,30/E:(1,2)(27,28)(29,30)(31,32)/F:23,24,22,25,12,1,2,13,15,14,16,11,3,6,4,18,17,5,7,8,9,10,20,19,21,26,31,27,32,28,33,29,30/E:(1,2)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s3;d6;s4;s5;s7;s6;;;s12;s12;s13;s11;s13;s14s17s18;s15s18;s16s17;s19;s20;s20;s21;d4s5;d8;d9;d10;s7s21;s8;s9;s10;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s31;s32;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3818,-.3797,0;3.2529,.1228,0;-1.735,2.0001,0;2.3856,2.3732,0;3.2548,1.1228,0;2.3792,-1.3874,0;2.3731,-4.4145,0;5.0009,-2.8971,0;2.3736,-3.4029,0;3.2511,-4.9186,0;4.9967,-1.8886,0;3.2499,-1.885,0;4.1222,-3.4016,0;3.2443,-2.8974,0;4.1294,-4.411,0;4.1211,-1.3825,0;3.2466,-3.8974,0;5.8513,-4.0987,0;4.7324,-6.0539,0;5.637,-.5082,0;0,2.0104,0;-1.7379,3.0001,0;3.2502,1.8707,0;2.3897,1.6245,0;4.1215,-.3825,0;-2.5995,1.4976,0;2.3886,3.3732,0;4.1217,1.6212,0;0,-.5,0;-1.3001,.2469,0;2.2092,-1.8576,0;1.8868,-1.3005,0;2.2028,-4.8846,0;1.8807,-4.3279,0;5.4932,-2.8093,0;5.1718,-3.367,0;1.8812,-3.4899,0;2.2019,-2.9333,0;3.5729,-5.3013,0;2.9304,-5.3022,0;5.1672,-1.4186,0;5.4893,-1.9741,0;3.2489,-1.385,0;4.1222,-2.9016,0;3.7466,-3.8963,0;2.7466,-3.8986,0;3.2478,-4.3974,0;5.7621,-3.6067,0;5.9406,-4.5907,0;6.3433,-4.0094,0;5.2017,-5.8816,0;4.263,-6.2262,0;4.9046,-6.5233,0;5.3872,-.0751,0;5.8868,-.9413,0;6.0701,-.2584,0;-3.0333,1.7463,0;2.8223,3.6219,0;4.1227,2.1212,0;
Duplicates	ChEBI188601
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188601.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188601.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188601.sdf