CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15387 (4921)

Formula C₁₀H₁₆O

MW 152.24

InChIKey MDFQXBNVOAKNAY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

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 1.85

logP 1.9695

PSA 20.23

MR 46.3838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.86057

PM7_Total_Energy_ev -1738.80512

PM7_Electronic_Energy_ev -10364.33318

PM7_Dipole_Debye 2.49641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.679

PM7_LUMO_Energy_ev 0.828

PM7_COSMO_Area_square_ang 199.89

PM7_COSMO_Volue_cubic_ang 216.1

PM7_Electron_Affinity_ev -0.828

PM7_Ionization_Energy_ev 9.679

PM7_Energy_Gap_ev 10.507

PM7_Global_Hardness_ev 5.2535

PM7_Global_Softness_ev 0.19034929094889122

PM7_Chemical_Potential_ev -4.4255

PM7_Electronigativity_ev 4.4255

PM7_Back_Donation_Energy_ev -1.313375

PM7_Electrophilicity_ev 1.8640002141429524

OPENEYE_Name (1~{S},3~{R},5~{S})-1-isopropyl-4-methylene-bicyclo[3.1.0]hexan-3-ol

SMILES C1(=C)C2CC2(CC1O)C(C)C

Canonical_SMILES CC([C@]12C[C@@H]2C(=C)[C@@H](C1)O)C

InChI 1/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3

InChI_3D 1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9-,10+/m1/s1

AuxInfo 1/0/N:8,9,2,3,4,10,1,5,6,7,11/E:(1,2)/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;;;s1s3;s1s4;s3s4s5;;;s7s8s9;s6;s2;s2;s3;s3;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s11;/rC:.5879,-.809,0;.2789,-1.7601,0;2.405,-.0001,0;.5879,.809,0;1.5389,-.5,0;;1.5389,.5,0;1.3372,2.5054,0;2.6575,3.0122,0;2.2507,2.0987,0;-.7431,-.6692,0;.6135,-2.1316,0;-.2101,-1.8641,0;2.7264,.3829,0;2.7264,-.3832,0;.1549,1.059,0;.7913,1.2658,0;1.7422,-.9568,0;-.3716,.3346,0;1.1338,2.0487,0;1.5406,2.9622,0;.8804,2.7088,0;2.2007,3.2156,0;2.8609,3.469,0;3.1143,2.8088,0;2.7075,1.8953,0;-1.2187,-.5147,0;

Duplicates ChEBI15387;ChEBI18481

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15387.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15387.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15387.sdf

Formula	C₁₀H₁₆O
MW	152.24
InChIKey	MDFQXBNVOAKNAY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
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	1.85
logP	1.9695
PSA	20.23
MR	46.3838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.86057
PM7_Total_Energy_ev	-1738.80512
PM7_Electronic_Energy_ev	-10364.33318
PM7_Dipole_Debye	2.49641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.679
PM7_LUMO_Energy_ev	0.828
PM7_COSMO_Area_square_ang	199.89
PM7_COSMO_Volue_cubic_ang	216.1
PM7_Electron_Affinity_ev	-0.828
PM7_Ionization_Energy_ev	9.679
PM7_Energy_Gap_ev	10.507
PM7_Global_Hardness_ev	5.2535
PM7_Global_Softness_ev	0.19034929094889122
PM7_Chemical_Potential_ev	-4.4255
PM7_Electronigativity_ev	4.4255
PM7_Back_Donation_Energy_ev	-1.313375
PM7_Electrophilicity_ev	1.8640002141429524
OPENEYE_Name	(1~{S},3~{R},5~{S})-1-isopropyl-4-methylene-bicyclo[3.1.0]hexan-3-ol
SMILES	C1(=C)C2CC2(CC1O)C(C)C
Canonical_SMILES	CC([C@]12C[C@@H]2C(=C)[C@@H](C1)O)C
InChI	1/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3
InChI_3D	1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9-,10+/m1/s1
AuxInfo	1/0/N:8,9,2,3,4,10,1,5,6,7,11/E:(1,2)/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;;;s1s3;s1s4;s3s4s5;;;s7s8s9;s6;s2;s2;s3;s3;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s11;/rC:.5879,-.809,0;.2789,-1.7601,0;2.405,-.0001,0;.5879,.809,0;1.5389,-.5,0;;1.5389,.5,0;1.3372,2.5054,0;2.6575,3.0122,0;2.2507,2.0987,0;-.7431,-.6692,0;.6135,-2.1316,0;-.2101,-1.8641,0;2.7264,.3829,0;2.7264,-.3832,0;.1549,1.059,0;.7913,1.2658,0;1.7422,-.9568,0;-.3716,.3346,0;1.1338,2.0487,0;1.5406,2.9622,0;.8804,2.7088,0;2.2007,3.2156,0;2.8609,3.469,0;3.1143,2.8088,0;2.7075,1.8953,0;-1.2187,-.5147,0;
Duplicates	ChEBI15387;ChEBI18481
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15387.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15387.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15387.sdf