CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27774 (7814)

Formula C₁₅H₂₄O₂

MW 236.35

InChIKey CEVNHRPKRNTGKO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 2.9549

PSA 37.3

MR 70.6188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.46436

PM7_Total_Energy_ev -2757.36368

PM7_Electronic_Energy_ev -20605.22716

PM7_Dipole_Debye 4.11011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.758

PM7_LUMO_Energy_ev 0.579

PM7_COSMO_Area_square_ang 270.6

PM7_COSMO_Volue_cubic_ang 323.45

PM7_Electron_Affinity_ev -0.579

PM7_Ionization_Energy_ev 9.758

PM7_Energy_Gap_ev 10.337

PM7_Global_Hardness_ev 5.1685

PM7_Global_Softness_ev 0.19347973299796847

PM7_Chemical_Potential_ev -4.5895

PM7_Electronigativity_ev 4.5895

PM7_Back_Donation_Energy_ev -1.292125

PM7_Electrophilicity_ev 2.037681169584986

OPENEYE_Name (3~{R},5~{S},6~{R},8~{S},10~{S})-8-hydroxy-3-isopropenyl-6-methyl-spiro[4.5]decane-10-carbaldehyde

SMILES C=C(C1CCC2(C1)C(CC(CC2C)O)C=O)C

Canonical_SMILES O=C[C@H]1C[C@@H](O)C[C@H]([C@]21CC[C@H](C2)C(=C)C)C

InChI 1/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3

InChI_3D 1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+/m1/s1

AuxInfo 1/0/N:1,14,15,4,5,8,6,7,2,3,11,10,9,12,13,16,17/rA:41cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s4;;;;s2s6;s3s4s7;s8;s6s8;s5s7s9s11;s3;s11;d2;s12;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s17;/rC:3.0266,2.152,0;1.2102,-2.592,0;3.773,1.4866,0;3.575,-.5016,0;2.617,-.8182,0;.5073,-.869,0;2.6088,.8144,0;.5073,.8746,0;1.5163,-.869,0;3.57,.5074,0;1.5163,.8746,0;;2.0197,-.0049,0;4.7225,1.8003,0;1.2146,2.5984,0;.27,-2.9328,0;-1.3377,-1.1283,0;3.1281,2.6416,0;2.5518,1.9951,0;1.5928,-2.9139,0;4.072,-.4469,0;3.6814,-.9901,0;2.8227,-1.2739,0;2.1853,-1.0704,0;.5949,-1.3613,0;.038,-1.0415,0;2.1746,1.0622,0;2.8099,1.2722,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;4.0675,.4576,0;1.9866,1.0444,0;-.3831,.3213,0;4.8794,1.3256,0;4.5656,2.2751,0;5.1973,1.9572,0;.7221,2.5122,0;1.7071,2.6846,0;1.1284,3.0909,0;-1.808,-.9584,0;

Duplicates ChEBI27774;ChEBI173708

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27774.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27774.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27774.sdf

Formula	C₁₅H₂₄O₂
MW	236.35
InChIKey	CEVNHRPKRNTGKO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	2.9549
PSA	37.3
MR	70.6188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.46436
PM7_Total_Energy_ev	-2757.36368
PM7_Electronic_Energy_ev	-20605.22716
PM7_Dipole_Debye	4.11011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.758
PM7_LUMO_Energy_ev	0.579
PM7_COSMO_Area_square_ang	270.6
PM7_COSMO_Volue_cubic_ang	323.45
PM7_Electron_Affinity_ev	-0.579
PM7_Ionization_Energy_ev	9.758
PM7_Energy_Gap_ev	10.337
PM7_Global_Hardness_ev	5.1685
PM7_Global_Softness_ev	0.19347973299796847
PM7_Chemical_Potential_ev	-4.5895
PM7_Electronigativity_ev	4.5895
PM7_Back_Donation_Energy_ev	-1.292125
PM7_Electrophilicity_ev	2.037681169584986
OPENEYE_Name	(3~{R},5~{S},6~{R},8~{S},10~{S})-8-hydroxy-3-isopropenyl-6-methyl-spiro[4.5]decane-10-carbaldehyde
SMILES	C=C(C1CCC2(C1)C(CC(CC2C)O)C=O)C
Canonical_SMILES	O=C[C@H]1C[C@@H](O)C[C@H]([C@]21CC[C@H](C2)C(=C)C)C
InChI	1/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3
InChI_3D	1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+/m1/s1
AuxInfo	1/0/N:1,14,15,4,5,8,6,7,2,3,11,10,9,12,13,16,17/rA:41cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s4;;;;s2s6;s3s4s7;s8;s6s8;s5s7s9s11;s3;s11;d2;s12;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s17;/rC:3.0266,2.152,0;1.2102,-2.592,0;3.773,1.4866,0;3.575,-.5016,0;2.617,-.8182,0;.5073,-.869,0;2.6088,.8144,0;.5073,.8746,0;1.5163,-.869,0;3.57,.5074,0;1.5163,.8746,0;;2.0197,-.0049,0;4.7225,1.8003,0;1.2146,2.5984,0;.27,-2.9328,0;-1.3377,-1.1283,0;3.1281,2.6416,0;2.5518,1.9951,0;1.5928,-2.9139,0;4.072,-.4469,0;3.6814,-.9901,0;2.8227,-1.2739,0;2.1853,-1.0704,0;.5949,-1.3613,0;.038,-1.0415,0;2.1746,1.0622,0;2.8099,1.2722,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;4.0675,.4576,0;1.9866,1.0444,0;-.3831,.3213,0;4.8794,1.3256,0;4.5656,2.2751,0;5.1973,1.9572,0;.7221,2.5122,0;1.7071,2.6846,0;1.1284,3.0909,0;-1.808,-.9584,0;
Duplicates	ChEBI27774;ChEBI173708
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27774.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27774.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27774.sdf