CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181761_s0_p7 (97182)

Formula C₂₇H₄₂NO

MW 396.63

InChIKey OYNIUJOJEWHJPN-JUNBSOIONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 29

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.15

logP 6.6351

PSA 25.84

MR 126.553

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.57899

PM7_Total_Energy_ev -4359.63677

PM7_Electronic_Energy_ev -46816.09256

PM7_Dipole_Debye 12.58983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.637

PM7_LUMO_Energy_ev -2.935

PM7_COSMO_Area_square_ang 399.83

PM7_COSMO_Volue_cubic_ang 529.04

PM7_Electron_Affinity_ev 2.935

PM7_Ionization_Energy_ev 10.637

PM7_Energy_Gap_ev 7.702

PM7_Global_Hardness_ev 3.851

PM7_Global_Softness_ev 0.25967281225655675

PM7_Chemical_Potential_ev -6.786

PM7_Electronigativity_ev 6.786

PM7_Back_Donation_Energy_ev -0.96275

PM7_Electrophilicity_ev 5.978940015580369

OPENEYE_Name (1~{R},2~{R},4~{S},5'~{S},6~{S},7~{R},8~{R},9~{R},12~{R},13~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-16,18-diene-6,2'-piperidin-1-ium]

SMILES C1=CCCC2(C1=CCC3C2CCC4(C3CC5C4C(C6(O5)CCC(C[NH2+]6)C)C)C)C

Canonical_SMILES C[C@H]1CC[C@]2([NH2+]C1)O[C@@H]1[C@H]([C@H]2C)[C@]2([C@H](C1)[C@H]1CC=C3[C@@]([C@@H]1CC2)(C)CCC=C3)C

InChI 1/C27H41NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24,28H,6,9-16H2,1-4H3/p+1/fC27H42NO/h28H/q+1

InChI_3D 1S/C27H41NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24,28H,6,9-16H2,1-4H3/p+1/t17-,18+,20-,21+,22+,23-,24-,25+,26+,27-/m0/s1

AuxInfo 1/1/N:24,25,26,27,2,5,1,3,6,9,8,7,10,11,12,13,18,19,4,14,15,16,20,17,21,22,23,28,29/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3;s5;;;s8;s9;;;s6;s8s14;s12s14;;s9s13;s17;s12s17;s4s7s15;s10s16s17;s11s19;s18;s19;s21;s22;s13s23;s20s23;s1;s2;s3;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;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;/rC:-7.7865,-4.7675,0;-8.6518,-4.262,0;-6.0452,-4.7792,0;-6.9114,-4.2723,0;-8.6467,-3.2544,0;-5.1676,-4.2826,0;-7.7764,-2.7522,0;-6.0259,-1.751,0;-.004,-1.0047,0;-5.1399,-1.2564,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-.8702,.5038,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-7.7747,-3.7576,0;-4.1505,-.7806,0;-1.7445,.0029,0;-1.76,-2.013,0;-7.7899,-5.2675,0;-9.0861,-4.5098,0;-6.0488,-5.2792,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-5.456,-.869,0;-4.8135,-.8776,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-1.1906,.8877,0;-.5481,.8862,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-2.8029,-1.4869,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-8.0219,-3.323,0;-7.5275,-4.1922,0;-8.2093,-4.0048,0;-4.647,-.7212,0;-3.654,-.8399,0;-4.0912,-.2841,0;-2.2368,-.0846,0;-1.915,.4729,0;

Duplicates ChEBI181761_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181761_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181761_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181761_s0_p7.sdf

Formula	C₂₇H₄₂NO
MW	396.63
InChIKey	OYNIUJOJEWHJPN-JUNBSOIONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	29
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.15
logP	6.6351
PSA	25.84
MR	126.553
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.57899
PM7_Total_Energy_ev	-4359.63677
PM7_Electronic_Energy_ev	-46816.09256
PM7_Dipole_Debye	12.58983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.637
PM7_LUMO_Energy_ev	-2.935
PM7_COSMO_Area_square_ang	399.83
PM7_COSMO_Volue_cubic_ang	529.04
PM7_Electron_Affinity_ev	2.935
PM7_Ionization_Energy_ev	10.637
PM7_Energy_Gap_ev	7.702
PM7_Global_Hardness_ev	3.851
PM7_Global_Softness_ev	0.25967281225655675
PM7_Chemical_Potential_ev	-6.786
PM7_Electronigativity_ev	6.786
PM7_Back_Donation_Energy_ev	-0.96275
PM7_Electrophilicity_ev	5.978940015580369
OPENEYE_Name	(1~{R},2~{R},4~{S},5'~{S},6~{S},7~{R},8~{R},9~{R},12~{R},13~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-16,18-diene-6,2'-piperidin-1-ium]
SMILES	C1=CCCC2(C1=CCC3C2CCC4(C3CC5C4C(C6(O5)CCC(C[NH2+]6)C)C)C)C
Canonical_SMILES	C[C@H]1CC[C@]2([NH2+]C1)O[C@@H]1[C@H]([C@H]2C)[C@]2([C@H](C1)[C@H]1CC=C3[C@@]([C@@H]1CC2)(C)CCC=C3)C
InChI	1/C27H41NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24,28H,6,9-16H2,1-4H3/p+1/fC27H42NO/h28H/q+1
InChI_3D	1S/C27H41NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24,28H,6,9-16H2,1-4H3/p+1/t17-,18+,20-,21+,22+,23-,24-,25+,26+,27-/m0/s1
AuxInfo	1/1/N:24,25,26,27,2,5,1,3,6,9,8,7,10,11,12,13,18,19,4,14,15,16,20,17,21,22,23,28,29/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3;s5;;;s8;s9;;;s6;s8s14;s12s14;;s9s13;s17;s12s17;s4s7s15;s10s16s17;s11s19;s18;s19;s21;s22;s13s23;s20s23;s1;s2;s3;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;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;/rC:-7.7865,-4.7675,0;-8.6518,-4.262,0;-6.0452,-4.7792,0;-6.9114,-4.2723,0;-8.6467,-3.2544,0;-5.1676,-4.2826,0;-7.7764,-2.7522,0;-6.0259,-1.751,0;-.004,-1.0047,0;-5.1399,-1.2564,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-.8702,.5038,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-7.7747,-3.7576,0;-4.1505,-.7806,0;-1.7445,.0029,0;-1.76,-2.013,0;-7.7899,-5.2675,0;-9.0861,-4.5098,0;-6.0488,-5.2792,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-5.456,-.869,0;-4.8135,-.8776,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-1.1906,.8877,0;-.5481,.8862,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-2.8029,-1.4869,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-8.0219,-3.323,0;-7.5275,-4.1922,0;-8.2093,-4.0048,0;-4.647,-.7212,0;-3.654,-.8399,0;-4.0912,-.2841,0;-2.2368,-.0846,0;-1.915,.4729,0;
Duplicates	ChEBI181761_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181761_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181761_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181761_s0_p7.sdf