CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28374_p0 (8184)

Formula C₂₇H₄₃NO

MW 397.64

InChIKey JVKYZPBMZPJNAJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 29

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.15

logP 5.5929

PSA 23.47

MR 126.198

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.71517

PM7_Total_Energy_ev -4379.88943

PM7_Electronic_Energy_ev -45561.35731

PM7_Dipole_Debye 2.78077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.525

PM7_LUMO_Energy_ev 1.236

PM7_COSMO_Area_square_ang 411.66

PM7_COSMO_Volue_cubic_ang 533.58

PM7_Electron_Affinity_ev -1.236

PM7_Ionization_Energy_ev 8.525

PM7_Energy_Gap_ev 9.761

PM7_Global_Hardness_ev 4.8805

PM7_Global_Softness_ev 0.20489703923778302

PM7_Chemical_Potential_ev -3.6445

PM7_Electronigativity_ev 3.6445

PM7_Back_Donation_Energy_ev -1.220125

PM7_Electrophilicity_ev 1.360760193627702

OPENEYE_Name (1~{S},2~{S},7~{S},10~{R},11~{S},14~{S},15~{R},16~{S},17~{R},20~{S},22~{S},23~{S})-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-ol

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6N5CC(CC6)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@@H]2N3C[C@H](CC2)C)C)C1)C

InChI 1/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3

InChI_3D 1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1

AuxInfo 1/0/N:24,25,26,27,6,1,3,7,8,5,9,10,4,11,12,17,18,2,21,13,14,15,19,20,16,22,23,28,29/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;s8;s5;;;s3;s5s13;s11s13;;s6s12;s16;s7s18;s11s16;s4s8;s2s9s14;s10s15s16;s17;s18;s22;s23;s12s19s20;s21;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;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;/rC:;-.5,-.866,0;1,0,0;-1.5,-.866,0;1.5,-2.5981,0;7.0608,-.3217,0;6.5608,-1.1877,0;-1.5,-2.5981,0;-.5,-2.5981,0;2.5,-2.5981,0;3.1691,-.1229,0;5.5608,.5443,0;1.5,-.866,0;1,-1.7321,0;2.5,-.866,0;3.9781,-1.5241,0;6.5608,.5443,0;4.8917,-1.9309,0;5.5608,-1.1877,0;4.0827,-.5296,0;-2,-1.7321,0;0,-1.7321,0;3,-1.7321,0;6.2569,2.2677,0;6.3075,-2.9595,0;-1,-1.7321,0;4.0286,-3.1478,0;5.0608,-.3217,0;-3.3406,-2.8569,0;-.25,.433,0;.9132,.4924,0;1.4698,.171,0;-1.9698,-.695,0;-1.4132,-.3736,0;1.5868,-3.0905,0;1.0302,-2.7691,0;7.4438,-.0003,0;7.4438,-.6431,0;7.0307,-1.3587,0;6.474,-1.6801,0;-1.4132,-3.0905,0;-1.9698,-2.7691,0;-.0302,-2.7691,0;-.5868,-3.0905,0;2.9698,-2.7691,0;2.4132,-3.0905,0;2.7646,.171,0;3.4191,.3101,0;5.091,.7153,0;5.6476,1.0367,0;1.75,-1.299,0;.75,-1.299,0;2.2966,-.4093,0;4.4112,-1.2741,0;7.0307,.7153,0;4.6417,-2.3639,0;5.8108,-.7547,0;4.1349,-.0324,0;-2.383,-1.4107,0;5.7645,2.1809,0;6.7493,2.3546,0;6.1701,2.7601,0;6.6014,-2.555,0;6.0136,-3.364,0;6.712,-3.2534,0;-1,-1.2321,0;-1,-2.2321,0;-1.5,-1.7321,0;3.6241,-3.4417,0;4.3225,-3.5523,0;4.4331,-2.8539,0;-3.8104,-2.6859,0;

Duplicates ChEBI28374_p0;ChEBI180936_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28374_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28374_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28374_p0.sdf

Formula	C₂₇H₄₃NO
MW	397.64
InChIKey	JVKYZPBMZPJNAJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	29
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.15
logP	5.5929
PSA	23.47
MR	126.198
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.71517
PM7_Total_Energy_ev	-4379.88943
PM7_Electronic_Energy_ev	-45561.35731
PM7_Dipole_Debye	2.78077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.525
PM7_LUMO_Energy_ev	1.236
PM7_COSMO_Area_square_ang	411.66
PM7_COSMO_Volue_cubic_ang	533.58
PM7_Electron_Affinity_ev	-1.236
PM7_Ionization_Energy_ev	8.525
PM7_Energy_Gap_ev	9.761
PM7_Global_Hardness_ev	4.8805
PM7_Global_Softness_ev	0.20489703923778302
PM7_Chemical_Potential_ev	-3.6445
PM7_Electronigativity_ev	3.6445
PM7_Back_Donation_Energy_ev	-1.220125
PM7_Electrophilicity_ev	1.360760193627702
OPENEYE_Name	(1~{S},2~{S},7~{S},10~{R},11~{S},14~{S},15~{R},16~{S},17~{R},20~{S},22~{S},23~{S})-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-ol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6N5CC(CC6)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@@H]2N3C[C@H](CC2)C)C)C1)C
InChI	1/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3
InChI_3D	1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1
AuxInfo	1/0/N:24,25,26,27,6,1,3,7,8,5,9,10,4,11,12,17,18,2,21,13,14,15,19,20,16,22,23,28,29/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;s8;s5;;;s3;s5s13;s11s13;;s6s12;s16;s7s18;s11s16;s4s8;s2s9s14;s10s15s16;s17;s18;s22;s23;s12s19s20;s21;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;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;/rC:;-.5,-.866,0;1,0,0;-1.5,-.866,0;1.5,-2.5981,0;7.0608,-.3217,0;6.5608,-1.1877,0;-1.5,-2.5981,0;-.5,-2.5981,0;2.5,-2.5981,0;3.1691,-.1229,0;5.5608,.5443,0;1.5,-.866,0;1,-1.7321,0;2.5,-.866,0;3.9781,-1.5241,0;6.5608,.5443,0;4.8917,-1.9309,0;5.5608,-1.1877,0;4.0827,-.5296,0;-2,-1.7321,0;0,-1.7321,0;3,-1.7321,0;6.2569,2.2677,0;6.3075,-2.9595,0;-1,-1.7321,0;4.0286,-3.1478,0;5.0608,-.3217,0;-3.3406,-2.8569,0;-.25,.433,0;.9132,.4924,0;1.4698,.171,0;-1.9698,-.695,0;-1.4132,-.3736,0;1.5868,-3.0905,0;1.0302,-2.7691,0;7.4438,-.0003,0;7.4438,-.6431,0;7.0307,-1.3587,0;6.474,-1.6801,0;-1.4132,-3.0905,0;-1.9698,-2.7691,0;-.0302,-2.7691,0;-.5868,-3.0905,0;2.9698,-2.7691,0;2.4132,-3.0905,0;2.7646,.171,0;3.4191,.3101,0;5.091,.7153,0;5.6476,1.0367,0;1.75,-1.299,0;.75,-1.299,0;2.2966,-.4093,0;4.4112,-1.2741,0;7.0307,.7153,0;4.6417,-2.3639,0;5.8108,-.7547,0;4.1349,-.0324,0;-2.383,-1.4107,0;5.7645,2.1809,0;6.7493,2.3546,0;6.1701,2.7601,0;6.6014,-2.555,0;6.0136,-3.364,0;6.712,-3.2534,0;-1,-1.2321,0;-1,-2.2321,0;-1.5,-1.7321,0;3.6241,-3.4417,0;4.3225,-3.5523,0;4.4331,-2.8539,0;-3.8104,-2.6859,0;
Duplicates	ChEBI28374_p0;ChEBI180936_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28374_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28374_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28374_p0.sdf