CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46971 (13742)

Formula C₁₅H₂₄

MW 204.35

InChIKey WEZDOYDDKIHCLM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 4.7252

PSA 0

MR 68.783

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.69043

PM7_Total_Energy_ev -2166.69953

PM7_Electronic_Energy_ev -16422.30695

PM7_Dipole_Debye 0.78455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev 1.275

PM7_COSMO_Area_square_ang 254.46

PM7_COSMO_Volue_cubic_ang 298.54

PM7_Electron_Affinity_ev -1.275

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 10.407

PM7_Global_Hardness_ev 5.2035

PM7_Global_Softness_ev 0.19217834150091284

PM7_Chemical_Potential_ev -3.9285

PM7_Electronigativity_ev 3.9285

PM7_Back_Donation_Energy_ev -1.300875

PM7_Electrophilicity_ev 1.4829549582012107

OPENEYE_Name (3~{R},5~{S},6~{R})-3-isopropenyl-6,10-dimethyl-spiro[4.5]dec-9-ene

SMILES C1=C(C2(CCC(C2)C(=C)C)C(CC1)C)C

Canonical_SMILES CC(=C)[C@@H]1CC[C@]2(C1)[C@H](C)CCC=C2C

InChI 1/C15H24/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,13-14H,1,5,7-10H2,2-4H3

InChI_3D 1S/C15H24/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1

AuxInfo 1/0/N:3,14,13,15,5,1,6,7,8,9,4,2,11,10,12/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s5;;s7;;s4s7s9;s6;s2s8s9s11;s2;s4;s11;s1;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.5073,-.869,0;1.5163,-.869,0;5.8951,1.1451,0;5.3113,.3331,0;;.5073,.8746,0;3.575,-.5016,0;2.617,-.8182,0;2.6088,.8144,0;3.57,.5074,0;1.5163,.8746,0;2.0197,-.0049,0;2.3883,-2.3863,0;5.7226,-.5784,0;1.2146,2.5984,0;.2583,-1.3026,0;5.6894,1.6008,0;6.3926,1.0953,0;-.3822,-.3224,0;-.3831,.3213,0;.0377,1.0462,0;.5945,1.3669,0;4.072,-.4469,0;3.6814,-.9901,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;2.8099,1.2722,0;3.6715,.997,0;1.9866,1.0444,0;2.8218,-2.1371,0;2.6375,-2.8198,0;1.9548,-2.6354,0;6.1783,-.3727,0;5.2668,-.784,0;5.9282,-1.0341,0;1.7071,2.6846,0;.7221,2.5122,0;1.1284,3.0909,0;

Duplicates ChEBI46971

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46971.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46971.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46971.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	WEZDOYDDKIHCLM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	4.7252
PSA	0
MR	68.783
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.69043
PM7_Total_Energy_ev	-2166.69953
PM7_Electronic_Energy_ev	-16422.30695
PM7_Dipole_Debye	0.78455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	1.275
PM7_COSMO_Area_square_ang	254.46
PM7_COSMO_Volue_cubic_ang	298.54
PM7_Electron_Affinity_ev	-1.275
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	10.407
PM7_Global_Hardness_ev	5.2035
PM7_Global_Softness_ev	0.19217834150091284
PM7_Chemical_Potential_ev	-3.9285
PM7_Electronigativity_ev	3.9285
PM7_Back_Donation_Energy_ev	-1.300875
PM7_Electrophilicity_ev	1.4829549582012107
OPENEYE_Name	(3~{R},5~{S},6~{R})-3-isopropenyl-6,10-dimethyl-spiro[4.5]dec-9-ene
SMILES	C1=C(C2(CCC(C2)C(=C)C)C(CC1)C)C
Canonical_SMILES	CC(=C)[C@@H]1CC[C@]2(C1)[C@H](C)CCC=C2C
InChI	1/C15H24/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,13-14H,1,5,7-10H2,2-4H3
InChI_3D	1S/C15H24/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1
AuxInfo	1/0/N:3,14,13,15,5,1,6,7,8,9,4,2,11,10,12/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s5;;s7;;s4s7s9;s6;s2s8s9s11;s2;s4;s11;s1;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.5073,-.869,0;1.5163,-.869,0;5.8951,1.1451,0;5.3113,.3331,0;;.5073,.8746,0;3.575,-.5016,0;2.617,-.8182,0;2.6088,.8144,0;3.57,.5074,0;1.5163,.8746,0;2.0197,-.0049,0;2.3883,-2.3863,0;5.7226,-.5784,0;1.2146,2.5984,0;.2583,-1.3026,0;5.6894,1.6008,0;6.3926,1.0953,0;-.3822,-.3224,0;-.3831,.3213,0;.0377,1.0462,0;.5945,1.3669,0;4.072,-.4469,0;3.6814,-.9901,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;2.8099,1.2722,0;3.6715,.997,0;1.9866,1.0444,0;2.8218,-2.1371,0;2.6375,-2.8198,0;1.9548,-2.6354,0;6.1783,-.3727,0;5.2668,-.784,0;5.9282,-1.0341,0;1.7071,2.6846,0;.7221,2.5122,0;1.1284,3.0909,0;
Duplicates	ChEBI46971
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46971.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46971.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46971.sdf