CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16377_s0 (5601)

Formula C₁₀H₁₈O

MW 154.25

InChIKey KXSDPILWMGFJMM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 30

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 2.32

logP 2.1935

PSA 20.23

MR 46.8958

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.86985

PM7_Total_Energy_ev -1766.71195

PM7_Electronic_Energy_ev -11008.15255

PM7_Dipole_Debye 2.35917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.355

PM7_LUMO_Energy_ev 2.327

PM7_COSMO_Area_square_ang 198.92

PM7_COSMO_Volue_cubic_ang 222.65

PM7_Electron_Affinity_ev -2.327

PM7_Ionization_Energy_ev 10.355

PM7_Energy_Gap_ev 12.682

PM7_Global_Hardness_ev 6.341

PM7_Global_Softness_ev 0.15770383220312253

PM7_Chemical_Potential_ev -4.014

PM7_Electronigativity_ev 4.014

PM7_Back_Donation_Energy_ev -1.58525

PM7_Electrophilicity_ev 1.270477527203911

OPENEYE_Name (1~{R},2~{S},5~{S})-5-isopropyl-2-methyl-bicyclo[3.1.0]hexan-2-ol

SMILES C1CC(C2C1(C2)C(C)C)(C)O

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

InChI 1/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3

InChI_3D 1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9-,10-/m0/s1

AuxInfo 1/0/N:8,9,7,2,1,3,10,4,6,5,11/E:(1,2)/rA:29cCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s3s4;s2s4;s6;;;s5s8s9;s6;s1;s1;s2;s2;s3;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:.5879,.809,0;;2.405,-.0001,0;1.5389,-.5,0;1.5389,.5,0;.5879,-.809,0;.9947,-1.7225,0;1.3372,2.5054,0;2.6575,3.0122,0;2.2507,2.0987,0;-.9276,-1.6841,0;.1549,1.059,0;.7913,1.2658,0;-.3716,-.3346,0;-.3716,.3346,0;2.7264,.3829,0;2.7264,-.3832,0;1.1344,-.2061,0;1.4514,-1.5191,0;.5379,-1.9259,0;1.1981,-2.1793,0;1.5406,2.9622,0;1.1338,2.0487,0;.8804,2.7088,0;3.1143,2.8088,0;2.8609,3.469,0;2.2007,3.2156,0;2.7075,1.8953,0;-.9276,-2.1841,0;

Duplicates ChEBI16377_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16377_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16377_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16377_s0.sdf

Formula	C₁₀H₁₈O
MW	154.25
InChIKey	KXSDPILWMGFJMM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	30
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	2.32
logP	2.1935
PSA	20.23
MR	46.8958
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.86985
PM7_Total_Energy_ev	-1766.71195
PM7_Electronic_Energy_ev	-11008.15255
PM7_Dipole_Debye	2.35917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.355
PM7_LUMO_Energy_ev	2.327
PM7_COSMO_Area_square_ang	198.92
PM7_COSMO_Volue_cubic_ang	222.65
PM7_Electron_Affinity_ev	-2.327
PM7_Ionization_Energy_ev	10.355
PM7_Energy_Gap_ev	12.682
PM7_Global_Hardness_ev	6.341
PM7_Global_Softness_ev	0.15770383220312253
PM7_Chemical_Potential_ev	-4.014
PM7_Electronigativity_ev	4.014
PM7_Back_Donation_Energy_ev	-1.58525
PM7_Electrophilicity_ev	1.270477527203911
OPENEYE_Name	(1~{R},2~{S},5~{S})-5-isopropyl-2-methyl-bicyclo[3.1.0]hexan-2-ol
SMILES	C1CC(C2C1(C2)C(C)C)(C)O
Canonical_SMILES	CC([C@]12CC[C@]([C@@H]2C1)(C)O)C
InChI	1/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3
InChI_3D	1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9-,10-/m0/s1
AuxInfo	1/0/N:8,9,7,2,1,3,10,4,6,5,11/E:(1,2)/rA:29cCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s3s4;s2s4;s6;;;s5s8s9;s6;s1;s1;s2;s2;s3;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:.5879,.809,0;;2.405,-.0001,0;1.5389,-.5,0;1.5389,.5,0;.5879,-.809,0;.9947,-1.7225,0;1.3372,2.5054,0;2.6575,3.0122,0;2.2507,2.0987,0;-.9276,-1.6841,0;.1549,1.059,0;.7913,1.2658,0;-.3716,-.3346,0;-.3716,.3346,0;2.7264,.3829,0;2.7264,-.3832,0;1.1344,-.2061,0;1.4514,-1.5191,0;.5379,-1.9259,0;1.1981,-2.1793,0;1.5406,2.9622,0;1.1338,2.0487,0;.8804,2.7088,0;3.1143,2.8088,0;2.8609,3.469,0;2.2007,3.2156,0;2.7075,1.8953,0;-.9276,-2.1841,0;
Duplicates	ChEBI16377_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16377_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16377_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16377_s0.sdf