CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9190_p7 (4152)

Formula C₂₇H₄₄NO₂

MW 414.65

InChIKey KWVISVAMQJWJSZ-KGRUFGMMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 11

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 1

XLogP3 0

XLogP 5.03

logP 5.8299

PSA 46.07

MR 128.189

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.96965

PM7_Total_Energy_ev -4682.69029

PM7_Electronic_Energy_ev -48794.08328

PM7_Dipole_Debye 22.11831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.053

PM7_LUMO_Energy_ev -3.107

PM7_COSMO_Area_square_ang 423.14

PM7_COSMO_Volue_cubic_ang 548.21

PM7_Electron_Affinity_ev 3.107

PM7_Ionization_Energy_ev 11.053

PM7_Energy_Gap_ev 7.946

PM7_Global_Hardness_ev 3.973

PM7_Global_Softness_ev 0.2516989680342311

PM7_Chemical_Potential_ev -7.08

PM7_Electronigativity_ev 7.08

PM7_Back_Donation_Energy_ev -0.99325

PM7_Electrophilicity_ev 6.30838157563554

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

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(C[NH2+]6)C)C)C)C)O

Canonical_SMILES O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](C[NH2+]2)C)C)C1)C

InChI 1/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/p+1/fC27H44NO2/h28H/q+1

InChI_3D 1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/p+1/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

AuxInfo 1/1/N:24,25,26,27,1,3,6,7,5,8,9,10,4,11,12,17,18,2,20,13,14,15,19,16,21,22,23,28,30,29/F:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s7;s5;s6;;;s3;s5s13;s11s13;;s6s12;s16;s11s16;s4s7;s2s8s14;s9s15s16;s10s18;s17;s18;s21;s22;s12s23;s19s23;s20;s1;s3;s3;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;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s30;s28;/rC:-6.0452,-4.7792,0;-6.9114,-4.2723,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-7.7764,-2.7522,0;-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;-8.6518,-4.262,0;-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;-3.4698,-2.3742,0;-1.7445,.0029,0;-1.76,-2.013,0;-9.2587,-5.9034,0;-6.0488,-5.2792,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-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;-3.0007,-1.0783,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;.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;-7.5275,-4.1922,0;-8.2093,-4.0048,0;-8.0219,-3.323,0;-3.1694,-1.9745,0;-3.7701,-2.774,0;-3.07,-2.6746,0;-2.2368,-.0846,0;-9.7515,-5.9877,0;-1.915,.4729,0;

Duplicates ChEBI9190_p7;ChEBI145043

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9190_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9190_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9190_p7.sdf

Formula	C₂₇H₄₄NO₂
MW	414.65
InChIKey	KWVISVAMQJWJSZ-KGRUFGMMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	11
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	1
XLogP3	0
XLogP	5.03
logP	5.8299
PSA	46.07
MR	128.189
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.96965
PM7_Total_Energy_ev	-4682.69029
PM7_Electronic_Energy_ev	-48794.08328
PM7_Dipole_Debye	22.11831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.053
PM7_LUMO_Energy_ev	-3.107
PM7_COSMO_Area_square_ang	423.14
PM7_COSMO_Volue_cubic_ang	548.21
PM7_Electron_Affinity_ev	3.107
PM7_Ionization_Energy_ev	11.053
PM7_Energy_Gap_ev	7.946
PM7_Global_Hardness_ev	3.973
PM7_Global_Softness_ev	0.2516989680342311
PM7_Chemical_Potential_ev	-7.08
PM7_Electronigativity_ev	7.08
PM7_Back_Donation_Energy_ev	-0.99325
PM7_Electrophilicity_ev	6.30838157563554
OPENEYE_Name	(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-piperidin-1-ium]-16-ol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(C[NH2+]6)C)C)C)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](C[NH2+]2)C)C)C1)C
InChI	1/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/p+1/fC27H44NO2/h28H/q+1
InChI_3D	1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/p+1/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
AuxInfo	1/1/N:24,25,26,27,1,3,6,7,5,8,9,10,4,11,12,17,18,2,20,13,14,15,19,16,21,22,23,28,30,29/F:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s7;s5;s6;;;s3;s5s13;s11s13;;s6s12;s16;s11s16;s4s7;s2s8s14;s9s15s16;s10s18;s17;s18;s21;s22;s12s23;s19s23;s20;s1;s3;s3;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;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s30;s28;/rC:-6.0452,-4.7792,0;-6.9114,-4.2723,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-7.7764,-2.7522,0;-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;-8.6518,-4.262,0;-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;-3.4698,-2.3742,0;-1.7445,.0029,0;-1.76,-2.013,0;-9.2587,-5.9034,0;-6.0488,-5.2792,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-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;-3.0007,-1.0783,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;.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;-7.5275,-4.1922,0;-8.2093,-4.0048,0;-8.0219,-3.323,0;-3.1694,-1.9745,0;-3.7701,-2.774,0;-3.07,-2.6746,0;-2.2368,-.0846,0;-9.7515,-5.9877,0;-1.915,.4729,0;
Duplicates	ChEBI9190_p7;ChEBI145043
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9190_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9190_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9190_p7.sdf