CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184086_p7 (98828)

Formula C₂₇H₄₂NO₃

MW 428.63

InChIKey KYELXPJVGNZIGC-PXCCPNFJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 11

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 2.68

logP 4.8038

PSA 63.14

MR 128.649

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.8133

PM7_Total_Energy_ev -4950.37524

PM7_Electronic_Energy_ev -50355.95527

PM7_Dipole_Debye 29.59434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.436

PM7_LUMO_Energy_ev -3.613

PM7_COSMO_Area_square_ang 433.63

PM7_COSMO_Volue_cubic_ang 550.62

PM7_Electron_Affinity_ev 3.613

PM7_Ionization_Energy_ev 11.436

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -7.5245

PM7_Electronigativity_ev 7.5245

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 7.237389780135498

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

SMILES C12=C(C3(CCC1C4CC(=O)C5CC(CCC5(C4C2)C)O)C(C6C(O3)CC(C[NH2+]6)C)C)C

Canonical_SMILES O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC2=C(C)[C@]3(CC[C@@H]12)O[C@H]1[C@H]([C@H]3C)[NH2+]C[C@H](C1)C)C

InChI 1/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/p+1/fC27H42NO3/h28H/q+1

InChI_3D 1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/p+1/t14-,16+,17-,18+,20-,21-,22+,24+,25-,26+,27-/m0/s1

AuxInfo 1/1/N:25,24,26,27,7,6,9,8,11,10,4,5,12,17,2,18,21,13,1,16,15,14,3,20,19,23,22,28,31,29,30/F:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;;;s6;s7;;;;s1s6;s3s10;s4;s5s13s15;s11s12;;s18;s11s19;s7s10;s2s8s18;s9s14s15;s2;s17;s18;s23;s12s19;d3;s20s22;s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;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:;-.5,.866,0;2.3271,-2.3523,0;-.309,-.9511,0;2.2226,-1.3578,0;1.5,.866,0;-.1,-4.1157,0;1,1.7321,0;-.2045,-3.1211,0;1.6226,-3.9346,0;-2.0685,3.3147,0;-1.2024,4.8147,0;1,0,0;1.5181,-2.9401,0;.5,-1.5388,0;1.309,-.9511,0;-2.0685,4.3147,0;.4067,2.6456,0;-.3364,3.3147,0;-1.2024,2.8147,0;.8136,-4.5224,0;0,1.7321,0;.6045,-2.5334,0;-2.25,.866,0;-3.7919,4.0108,0;1.4354,4.0614,0;.7091,-3.5279,0;-.3364,4.3147,0;3.2406,-2.7591,0;-.9945,1.8366,0;2.0724,-5.7381,0;-.559,-1.3841,0;-.7658,-.7477,0;2.3435,-.8726,0;2.7213,-1.3927,0;1.883,1.1874,0;1.883,.5446,0;-.2209,-4.6008,0;-.5987,-4.0808,0;.9132,2.2245,0;1.4698,1.9031,0;-.6851,-3.259,0;-.4237,-2.6718,0;2.1032,-3.7968,0;1.8418,-4.384,0;-2.2395,2.8449,0;-2.5609,3.4016,0;-1.5238,5.1977,0;-.881,5.1977,0;.7061,-.4045,0;1.4658,-2.4428,0;.9568,-1.7422,0;1.6806,-.6165,0;-2.2395,4.7846,0;.8397,2.3956,0;-.7694,3.5647,0;-1.6069,2.5208,0;.534,-4.9369,0;-2.25,.366,0;-2.25,1.366,0;-2.75,.866,0;-3.705,3.5184,0;-3.8787,4.5032,0;-4.2843,3.924,0;1.0309,4.3553,0;1.8399,3.7675,0;1.7293,4.4659,0;.2118,-3.5801,0;1.2063,-3.4756,0;.7613,-4.0251,0;-.1654,4.7846,0;1.9515,-6.2232,0;.156,4.2279,0;

Duplicates ChEBI184086_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184086_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184086_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184086_p7.sdf

Formula	C₂₇H₄₂NO₃
MW	428.63
InChIKey	KYELXPJVGNZIGC-PXCCPNFJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	11
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	2.68
logP	4.8038
PSA	63.14
MR	128.649
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.8133
PM7_Total_Energy_ev	-4950.37524
PM7_Electronic_Energy_ev	-50355.95527
PM7_Dipole_Debye	29.59434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.436
PM7_LUMO_Energy_ev	-3.613
PM7_COSMO_Area_square_ang	433.63
PM7_COSMO_Volue_cubic_ang	550.62
PM7_Electron_Affinity_ev	3.613
PM7_Ionization_Energy_ev	11.436
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-7.5245
PM7_Electronigativity_ev	7.5245
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	7.237389780135498
OPENEYE_Name	(3~{S},3'~{R},3'~{a}~{S},4~{a}~{S},6'~{S},6~{a}~{R},6~{b}~{S},7'~{a}~{R},9~{R},11~{a}~{S},11~{b}~{R})-3-hydroxy-3',6',10,11~{b}-tetramethyl-spiro[1,2,3,4,4~{a},6,6~{a},6~{b},7,8,11,11~{a}-dodecahydrobenzo[a]fluorene-9,2'-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-furo[3,2-b]pyridin-4-ium]-5-one
SMILES	C12=C(C3(CCC1C4CC(=O)C5CC(CCC5(C4C2)C)O)C(C6C(O3)CC(C[NH2+]6)C)C)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC2=C(C)[C@]3(CC[C@@H]12)O[C@H]1[C@H]([C@H]3C)[NH2+]C[C@H](C1)C)C
InChI	1/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/p+1/fC27H42NO3/h28H/q+1
InChI_3D	1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/p+1/t14-,16+,17-,18+,20-,21-,22+,24+,25-,26+,27-/m0/s1
AuxInfo	1/1/N:25,24,26,27,7,6,9,8,11,10,4,5,12,17,2,18,21,13,1,16,15,14,3,20,19,23,22,28,31,29,30/F:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;;;s6;s7;;;;s1s6;s3s10;s4;s5s13s15;s11s12;;s18;s11s19;s7s10;s2s8s18;s9s14s15;s2;s17;s18;s23;s12s19;d3;s20s22;s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;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:;-.5,.866,0;2.3271,-2.3523,0;-.309,-.9511,0;2.2226,-1.3578,0;1.5,.866,0;-.1,-4.1157,0;1,1.7321,0;-.2045,-3.1211,0;1.6226,-3.9346,0;-2.0685,3.3147,0;-1.2024,4.8147,0;1,0,0;1.5181,-2.9401,0;.5,-1.5388,0;1.309,-.9511,0;-2.0685,4.3147,0;.4067,2.6456,0;-.3364,3.3147,0;-1.2024,2.8147,0;.8136,-4.5224,0;0,1.7321,0;.6045,-2.5334,0;-2.25,.866,0;-3.7919,4.0108,0;1.4354,4.0614,0;.7091,-3.5279,0;-.3364,4.3147,0;3.2406,-2.7591,0;-.9945,1.8366,0;2.0724,-5.7381,0;-.559,-1.3841,0;-.7658,-.7477,0;2.3435,-.8726,0;2.7213,-1.3927,0;1.883,1.1874,0;1.883,.5446,0;-.2209,-4.6008,0;-.5987,-4.0808,0;.9132,2.2245,0;1.4698,1.9031,0;-.6851,-3.259,0;-.4237,-2.6718,0;2.1032,-3.7968,0;1.8418,-4.384,0;-2.2395,2.8449,0;-2.5609,3.4016,0;-1.5238,5.1977,0;-.881,5.1977,0;.7061,-.4045,0;1.4658,-2.4428,0;.9568,-1.7422,0;1.6806,-.6165,0;-2.2395,4.7846,0;.8397,2.3956,0;-.7694,3.5647,0;-1.6069,2.5208,0;.534,-4.9369,0;-2.25,.366,0;-2.25,1.366,0;-2.75,.866,0;-3.705,3.5184,0;-3.8787,4.5032,0;-4.2843,3.924,0;1.0309,4.3553,0;1.8399,3.7675,0;1.7293,4.4659,0;.2118,-3.5801,0;1.2063,-3.4756,0;.7613,-4.0251,0;-.1654,4.7846,0;1.9515,-6.2232,0;.156,4.2279,0;
Duplicates	ChEBI184086_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184086_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184086_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184086_p7.sdf