CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4021_p7 (1625)

Formula C₂₇H₄₂NO₂

MW 412.63

InChIKey QASFUMOKHFSJGL-JFZKPNAGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 5.5449

PSA 46.07

MR 127.975

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.71108

PM7_Total_Energy_ev -4654.8214

PM7_Electronic_Energy_ev -47320.11121

PM7_Dipole_Debye 26.01897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.931

PM7_LUMO_Energy_ev -3.534

PM7_COSMO_Area_square_ang 428.81

PM7_COSMO_Volue_cubic_ang 539.25

PM7_Electron_Affinity_ev 3.534

PM7_Ionization_Energy_ev 10.931

PM7_Energy_Gap_ev 7.397

PM7_Global_Hardness_ev 3.6985

PM7_Global_Softness_ev 0.27037988373665

PM7_Chemical_Potential_ev -7.2325

PM7_Electronigativity_ev 7.2325

PM7_Back_Donation_Energy_ev -0.924625

PM7_Electrophilicity_ev 7.071658273624442

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',6',10,11~{b}-tetramethylspiro[2,3,4,6,6~{a},6~{b},7,8,11,11~{a}-decahydro-1~{H}-benzo[a]fluorene-9,2'-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-furo[3,2-b]pyridin-4-ium]-3-ol

SMILES C1=C2CC(CCC2(C3CC4=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]2CC2=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/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/p+1/fC27H42NO2/h28H/q+1

InChI_3D 1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/p+1/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1

AuxInfo 1/1/N:25,24,26,27,1,5,9,8,10,11,12,6,7,13,17,4,18,2,21,14,15,3,16,20,19,22,23,28,30,29/F:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;;s9;s8;;;s3s8;s5s14;s7s15;s12s13;;s18;s12s19;s6s9;s2s10s16;s4s11s18;s4;s17;s18;s22;s13s19;s20s23;s21;s1;s5;s5;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;s30;s28;/rC:;-.5,.866,0;2.5827,2.0685,0;3.4962,2.4752,0;1,0,0;-1.5,.866,0;1.6691,2.4752,0;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;1.5,.866,0;1,1.732,0;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;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;1.2646,2.7691,0;1.9191,2.9082,0;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;1.7939,.4615,0;.7966,2.1888,0;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 ChEBI4021_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4021_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4021_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4021_p7.sdf

Formula	C₂₇H₄₂NO₂
MW	412.63
InChIKey	QASFUMOKHFSJGL-JFZKPNAGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	5.5449
PSA	46.07
MR	127.975
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.71108
PM7_Total_Energy_ev	-4654.8214
PM7_Electronic_Energy_ev	-47320.11121
PM7_Dipole_Debye	26.01897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.931
PM7_LUMO_Energy_ev	-3.534
PM7_COSMO_Area_square_ang	428.81
PM7_COSMO_Volue_cubic_ang	539.25
PM7_Electron_Affinity_ev	3.534
PM7_Ionization_Energy_ev	10.931
PM7_Energy_Gap_ev	7.397
PM7_Global_Hardness_ev	3.6985
PM7_Global_Softness_ev	0.27037988373665
PM7_Chemical_Potential_ev	-7.2325
PM7_Electronigativity_ev	7.2325
PM7_Back_Donation_Energy_ev	-0.924625
PM7_Electrophilicity_ev	7.071658273624442
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',6',10,11~{b}-tetramethylspiro[2,3,4,6,6~{a},6~{b},7,8,11,11~{a}-decahydro-1~{H}-benzo[a]fluorene-9,2'-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-furo[3,2-b]pyridin-4-ium]-3-ol
SMILES	C1=C2CC(CCC2(C3CC4=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]2CC2=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/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/p+1/fC27H42NO2/h28H/q+1
InChI_3D	1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/p+1/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1
AuxInfo	1/1/N:25,24,26,27,1,5,9,8,10,11,12,6,7,13,17,4,18,2,21,14,15,3,16,20,19,22,23,28,30,29/F:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;;s9;s8;;;s3s8;s5s14;s7s15;s12s13;;s18;s12s19;s6s9;s2s10s16;s4s11s18;s4;s17;s18;s22;s13s19;s20s23;s21;s1;s5;s5;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;s30;s28;/rC:;-.5,.866,0;2.5827,2.0685,0;3.4962,2.4752,0;1,0,0;-1.5,.866,0;1.6691,2.4752,0;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;1.5,.866,0;1,1.732,0;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;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;1.2646,2.7691,0;1.9191,2.9082,0;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;1.7939,.4615,0;.7966,2.1888,0;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	ChEBI4021_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4021_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4021_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4021_p7.sdf