CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6088_p7 (2676)

Formula C₂₇H₄₀NO₃

MW 426.62

InChIKey CLEXYFLHGFJONT-DDJAHOPXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 4.7239

PSA 63.14

MR 128.175

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.76722

PM7_Total_Energy_ev -4922.74317

PM7_Electronic_Energy_ev -49652.32129

PM7_Dipole_Debye 27.48869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.05

PM7_LUMO_Energy_ev -3.698

PM7_COSMO_Area_square_ang 428.89

PM7_COSMO_Volue_cubic_ang 543.09

PM7_Electron_Affinity_ev 3.698

PM7_Ionization_Energy_ev 11.05

PM7_Energy_Gap_ev 7.352

PM7_Global_Hardness_ev 3.676

PM7_Global_Softness_ev 0.2720348204570185

PM7_Chemical_Potential_ev -7.374

PM7_Electronigativity_ev 7.374

PM7_Back_Donation_Energy_ev -0.919

PM7_Electrophilicity_ev 7.396065832426551

OPENEYE_Name (3~{S},3'~{R},3'~{a}~{S},6'~{S},6~{a}~{S},6~{b}~{S},7'~{a}~{R},9~{R},11~{a}~{S},11~{b}~{R})-3-hydroxy-3',6',10,11~{b}-tetramethyl-spiro[1,2,3,4,6,6~{a},6~{b},7,8,11~{a}-decahydrobenzo[a]fluorene-9,2'-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-furo[3,2-b]pyridin-4-ium]-11-one

SMILES C1=C2CC(CCC2(C3C(=O)C4=C(C5(CCC4C3C1)C(C6C(O5)CC(C[NH2+]6)C)C)C)C)O

Canonical_SMILES O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C(=O)C2=C(C)[C@]4(CC[C@@H]32)O[C@H]2[C@H]([C@H]4C)[NH2+]C[C@H](C2)C)C1)C

InChI 1/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/p+1/fC27H40NO3/h28H/q+1

InChI_3D 1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/p+1/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1

AuxInfo 1/1/N:25,24,26,27,1,6,9,8,10,11,12,7,13,17,4,18,3,21,14,16,20,2,15,19,5,22,23,28,31,29,30/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s3;;;s9;s8;;;s2s8;s5;s6s14s15;s12s13;;s18;s12s19;s7s9;s3s10s15;s4s11s18;s4;s17;s18;s22;s13s19;d5;s20s23;s21;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s31;s28;/rC:;2.5827,2.0685,0;-.5,.866,0;3.4962,2.4752,0;1.6691,2.4752,0;1,0,0;-1.5,.866,0;3.2872,.4861,0;-1.5,2.5981,0;-.5,2.5981,0;4.2007,.8929,0;6.0955,3.7791,0;7.4967,2.761,0;2.4781,1.0739,0;1,1.732,0;1.5,.866,0;7.09,3.6746,0;5.1713,1.3874,0;5.9144,2.0565,0;5.5077,2.9701,0;-2,1.7321,0;0,1.7321,0;4.3052,1.8874,0;3.6792,4.2156,0;6.9679,5.4203,0;6.4718,.2164,0;-1,1.7321,0;6.9089,1.952,0;1.4612,3.4533,0;4.5132,2.8655,0;-3.3406,.6072,0;-.25,-.433,0;1.4698,-.171,0;.9132,-.4924,0;-1.4132,.3736,0;-1.9698,.695,0;3.5668,.0716,0;2.9275,.1388,0;-1.9698,2.7691,0;-1.4132,3.0905,0;-.5868,3.0905,0;-.0302,2.7691,0;4.6995,.9278,0;4.3217,.4077,0;5.6461,3.9983,0;6.2333,4.2597,0;7.9112,3.0406,0;7.844,2.4013,0;2.1066,1.4085,0;.7966,2.1888,0;1.7939,.4615,0;7.5751,3.7955,0;4.8774,.9829,0;5.4253,2.1605,0;5.2577,3.4031,0;-2.383,2.0534,0;3.1819,4.2679,0;4.1764,4.1633,0;3.7314,4.7129,0;6.4691,5.3854,0;7.4667,5.4552,0;6.933,5.9191,0;6.8063,.588,0;6.1372,-.1552,0;6.8433,-.1181,0;-1,1.2321,0;-1,2.2321,0;-1.5,1.7321,0;7.3583,1.7328,0;-3.8104,.7782,0;6.7711,1.4714,0;

Duplicates ChEBI6088_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6088_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6088_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6088_p7.sdf

Formula	C₂₇H₄₀NO₃
MW	426.62
InChIKey	CLEXYFLHGFJONT-DDJAHOPXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	4.7239
PSA	63.14
MR	128.175
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.76722
PM7_Total_Energy_ev	-4922.74317
PM7_Electronic_Energy_ev	-49652.32129
PM7_Dipole_Debye	27.48869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.05
PM7_LUMO_Energy_ev	-3.698
PM7_COSMO_Area_square_ang	428.89
PM7_COSMO_Volue_cubic_ang	543.09
PM7_Electron_Affinity_ev	3.698
PM7_Ionization_Energy_ev	11.05
PM7_Energy_Gap_ev	7.352
PM7_Global_Hardness_ev	3.676
PM7_Global_Softness_ev	0.2720348204570185
PM7_Chemical_Potential_ev	-7.374
PM7_Electronigativity_ev	7.374
PM7_Back_Donation_Energy_ev	-0.919
PM7_Electrophilicity_ev	7.396065832426551
OPENEYE_Name	(3~{S},3'~{R},3'~{a}~{S},6'~{S},6~{a}~{S},6~{b}~{S},7'~{a}~{R},9~{R},11~{a}~{S},11~{b}~{R})-3-hydroxy-3',6',10,11~{b}-tetramethyl-spiro[1,2,3,4,6,6~{a},6~{b},7,8,11~{a}-decahydrobenzo[a]fluorene-9,2'-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-furo[3,2-b]pyridin-4-ium]-11-one
SMILES	C1=C2CC(CCC2(C3C(=O)C4=C(C5(CCC4C3C1)C(C6C(O5)CC(C[NH2+]6)C)C)C)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C(=O)C2=C(C)[C@]4(CC[C@@H]32)O[C@H]2[C@H]([C@H]4C)[NH2+]C[C@H](C2)C)C1)C
InChI	1/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/p+1/fC27H40NO3/h28H/q+1
InChI_3D	1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/p+1/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1
AuxInfo	1/1/N:25,24,26,27,1,6,9,8,10,11,12,7,13,17,4,18,3,21,14,16,20,2,15,19,5,22,23,28,31,29,30/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s3;;;s9;s8;;;s2s8;s5;s6s14s15;s12s13;;s18;s12s19;s7s9;s3s10s15;s4s11s18;s4;s17;s18;s22;s13s19;d5;s20s23;s21;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s31;s28;/rC:;2.5827,2.0685,0;-.5,.866,0;3.4962,2.4752,0;1.6691,2.4752,0;1,0,0;-1.5,.866,0;3.2872,.4861,0;-1.5,2.5981,0;-.5,2.5981,0;4.2007,.8929,0;6.0955,3.7791,0;7.4967,2.761,0;2.4781,1.0739,0;1,1.732,0;1.5,.866,0;7.09,3.6746,0;5.1713,1.3874,0;5.9144,2.0565,0;5.5077,2.9701,0;-2,1.7321,0;0,1.7321,0;4.3052,1.8874,0;3.6792,4.2156,0;6.9679,5.4203,0;6.4718,.2164,0;-1,1.7321,0;6.9089,1.952,0;1.4612,3.4533,0;4.5132,2.8655,0;-3.3406,.6072,0;-.25,-.433,0;1.4698,-.171,0;.9132,-.4924,0;-1.4132,.3736,0;-1.9698,.695,0;3.5668,.0716,0;2.9275,.1388,0;-1.9698,2.7691,0;-1.4132,3.0905,0;-.5868,3.0905,0;-.0302,2.7691,0;4.6995,.9278,0;4.3217,.4077,0;5.6461,3.9983,0;6.2333,4.2597,0;7.9112,3.0406,0;7.844,2.4013,0;2.1066,1.4085,0;.7966,2.1888,0;1.7939,.4615,0;7.5751,3.7955,0;4.8774,.9829,0;5.4253,2.1605,0;5.2577,3.4031,0;-2.383,2.0534,0;3.1819,4.2679,0;4.1764,4.1633,0;3.7314,4.7129,0;6.4691,5.3854,0;7.4667,5.4552,0;6.933,5.9191,0;6.8063,.588,0;6.1372,-.1552,0;6.8433,-.1181,0;-1,1.2321,0;-1,2.2321,0;-1.5,1.7321,0;7.3583,1.7328,0;-3.8104,.7782,0;6.7711,1.4714,0;
Duplicates	ChEBI6088_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6088_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6088_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6088_p7.sdf