CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193167 (106551)

Formula C₁₅H₂₄O

MW 220.35

InChIKey IFAXDPROEMVFHI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.8401

PSA 20.23

MR 69.9828

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.06947

PM7_Total_Energy_ev -2461.03103

PM7_Electronic_Energy_ev -17916.2303

PM7_Dipole_Debye 0.91243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev 1.034

PM7_COSMO_Area_square_ang 276.03

PM7_COSMO_Volue_cubic_ang 317.07

PM7_Electron_Affinity_ev -1.034

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 10.25

PM7_Global_Hardness_ev 5.125

PM7_Global_Softness_ev 0.1951219512195122

PM7_Chemical_Potential_ev -4.091

PM7_Electronigativity_ev 4.091

PM7_Back_Donation_Energy_ev -1.28125

PM7_Electrophilicity_ev 1.6328079024390243

OPENEYE_Name (1~{R},5~{S},6~{S})-6-methyl-4-methylene-6-(4-methylpent-3-enyl)norpinan-1-ol

SMILES C1(=C)CCC2(CC1C2(C)CCC=C(C)C)O

Canonical_SMILES CC(=CCC[C@@]1(C)[C@H]2C[C@]1(O)CCC2=C)C

InChI 1/C15H24O/c1-11(2)6-5-8-14(4)13-10-15(14,16)9-7-12(13)3/h6,13,16H,3,5,7-10H2,1-2,4H3

InChI_3D 1S/C15H24O/c1-11(2)6-5-8-14(4)13-10-15(14,16)9-7-12(13)3/h6,13,16H,3,5,7-10H2,1-2,4H3/t13-,14-,15+/m0/s1

AuxInfo 1/0/N:11,12,2,13,14,3,5,15,6,7,4,1,8,10,9,16/E:(1,2)/rA:40cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s5;;s1s7;s6s7;s8s9;s4;s4;s10;s3;s10s14;s9;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:-.5015,-.8686,0;.3735,-2.3841,0;1.8589,2.4215,0;2.799,2.0807,0;;-.5015,.874,0;-2.017,0,0;-1.5099,-.8686,0;-1.5099,.874,0;-1.0108,.0075,0;3.5642,2.7244,0;2.9739,1.0961,0;.3337,-1.1127,0;1.0936,1.7778,0;.3284,1.134,0;-2.009,1.7406,0;.8735,-2.3842,0;.1235,-2.8172,0;1.7714,2.9138,0;.3836,.3207,0;.3827,-.3217,0;-.5879,1.3665,0;-.0314,1.0442,0;-2.3992,-.3224,0;-2.4001,.3213,0;-1.7589,-1.3022,0;3.2424,3.107,0;3.8861,2.3418,0;3.9468,3.0463,0;3.4662,1.1835,0;2.4816,1.0087,0;3.0613,.6038,0;.6538,-.7285,0;.0137,-1.4968,0;.7179,-1.4327,0;1.4155,1.3952,0;.7717,2.1604,0;.0065,1.5167,0;.6502,.7514,0;-2.509,1.7411,0;

Duplicates ChEBI193167

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193167.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193167.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193167.sdf

Formula	C₁₅H₂₄O
MW	220.35
InChIKey	IFAXDPROEMVFHI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.8401
PSA	20.23
MR	69.9828
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.06947
PM7_Total_Energy_ev	-2461.03103
PM7_Electronic_Energy_ev	-17916.2303
PM7_Dipole_Debye	0.91243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	1.034
PM7_COSMO_Area_square_ang	276.03
PM7_COSMO_Volue_cubic_ang	317.07
PM7_Electron_Affinity_ev	-1.034
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	10.25
PM7_Global_Hardness_ev	5.125
PM7_Global_Softness_ev	0.1951219512195122
PM7_Chemical_Potential_ev	-4.091
PM7_Electronigativity_ev	4.091
PM7_Back_Donation_Energy_ev	-1.28125
PM7_Electrophilicity_ev	1.6328079024390243
OPENEYE_Name	(1~{R},5~{S},6~{S})-6-methyl-4-methylene-6-(4-methylpent-3-enyl)norpinan-1-ol
SMILES	C1(=C)CCC2(CC1C2(C)CCC=C(C)C)O
Canonical_SMILES	CC(=CCC[C@@]1(C)[C@H]2C[C@]1(O)CCC2=C)C
InChI	1/C15H24O/c1-11(2)6-5-8-14(4)13-10-15(14,16)9-7-12(13)3/h6,13,16H,3,5,7-10H2,1-2,4H3
InChI_3D	1S/C15H24O/c1-11(2)6-5-8-14(4)13-10-15(14,16)9-7-12(13)3/h6,13,16H,3,5,7-10H2,1-2,4H3/t13-,14-,15+/m0/s1
AuxInfo	1/0/N:11,12,2,13,14,3,5,15,6,7,4,1,8,10,9,16/E:(1,2)/rA:40cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s5;;s1s7;s6s7;s8s9;s4;s4;s10;s3;s10s14;s9;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:-.5015,-.8686,0;.3735,-2.3841,0;1.8589,2.4215,0;2.799,2.0807,0;;-.5015,.874,0;-2.017,0,0;-1.5099,-.8686,0;-1.5099,.874,0;-1.0108,.0075,0;3.5642,2.7244,0;2.9739,1.0961,0;.3337,-1.1127,0;1.0936,1.7778,0;.3284,1.134,0;-2.009,1.7406,0;.8735,-2.3842,0;.1235,-2.8172,0;1.7714,2.9138,0;.3836,.3207,0;.3827,-.3217,0;-.5879,1.3665,0;-.0314,1.0442,0;-2.3992,-.3224,0;-2.4001,.3213,0;-1.7589,-1.3022,0;3.2424,3.107,0;3.8861,2.3418,0;3.9468,3.0463,0;3.4662,1.1835,0;2.4816,1.0087,0;3.0613,.6038,0;.6538,-.7285,0;.0137,-1.4968,0;.7179,-1.4327,0;1.4155,1.3952,0;.7717,2.1604,0;.0065,1.5167,0;.6502,.7514,0;-2.509,1.7411,0;
Duplicates	ChEBI193167
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193167.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193167.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193167.sdf