CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192916_t0 (106410)

Formula C₁₅H₂₄O

MW 220.35

InChIKey QBPYGYSTALYKTI-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 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 4.6109

PSA 20.23

MR 70.0948

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.27142

PM7_Total_Energy_ev -2461.86767

PM7_Electronic_Energy_ev -18512.91072

PM7_Dipole_Debye 1.67992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.8

PM7_LUMO_Energy_ev 0.291

PM7_COSMO_Area_square_ang 260.24

PM7_COSMO_Volue_cubic_ang 308.39

PM7_Electron_Affinity_ev -0.291

PM7_Ionization_Energy_ev 8.8

PM7_Energy_Gap_ev 9.091

PM7_Global_Hardness_ev 4.5455

PM7_Global_Softness_ev 0.21999780002199978

PM7_Chemical_Potential_ev -4.2545

PM7_Electronigativity_ev 4.2545

PM7_Back_Donation_Energy_ev -1.136375

PM7_Electrophilicity_ev 1.9910648168518315

OPENEYE_Name (3~{S})-6-methylene-3-[(1~{R})-1,2,2-trimethylcyclopentyl]cyclohexen-1-ol

SMILES C1=C(C(=C)CCC1C2(CCCC2(C)C)C)O

Canonical_SMILES C=C1CC[C@@H](C=C1O)[C@@]1(C)CCCC1(C)C

InChI 1/C15H24O/c1-11-6-7-12(10-13(11)16)15(4)9-5-8-14(15,2)3/h10,12,16H,1,5-9H2,2-4H3

InChI_3D 1S/C15H24O/c1-11-6-7-12(10-13(11)16)15(4)9-5-8-14(15,2)3/h10,12,16H,1,5-9H2,2-4H3/t12-,15+/m0/s1

AuxInfo 1/0/N:4,14,15,13,7,5,6,9,8,1,3,10,2,12,11,16/E:(2,3)/rA:40cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s3;s5;;s7;s7;s1s6;s8s10;s9s11;s11;s12;s12;s2;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:-1.735,0,0;-.8675,-.4975,0;;.8653,-.5013,0;0,1.0052,0;-.8675,1.5129,0;-4.06,-.0832,0;-3.7235,.8602,0;-3.2683,-.6965,0;-1.735,1.0052,0;-2.7195,.8296,0;-2.4431,-.1317,0;-2.8472,2.5749,0;-1.6142,-1.6729,0;-1.5169,.2454,0;-.8675,-2.2475,0;-2.1676,-.2506,0;1.2987,-.2519,0;.8646,-1.0013,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-4.5106,.1334,0;-4.3229,-.5086,0;-3.6564,1.3556,0;-4.2093,.9783,0;-3.6139,-1.0579,0;-2.9447,-1.0776,0;-1.9079,1.4744,0;-2.3485,2.6114,0;-3.3458,2.5385,0;-2.8837,3.0736,0;-2.0545,-1.9098,0;-1.3773,-2.1133,0;-1.1738,-1.4361,0;-1.3284,-.2176,0;-1.7055,.7085,0;-1.0538,.434,0;-.4345,-2.4975,0;

Duplicates ChEBI192916_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192916_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192916_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192916_t0.sdf

Formula	C₁₅H₂₄O
MW	220.35
InChIKey	QBPYGYSTALYKTI-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	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	4.6109
PSA	20.23
MR	70.0948
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.27142
PM7_Total_Energy_ev	-2461.86767
PM7_Electronic_Energy_ev	-18512.91072
PM7_Dipole_Debye	1.67992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.8
PM7_LUMO_Energy_ev	0.291
PM7_COSMO_Area_square_ang	260.24
PM7_COSMO_Volue_cubic_ang	308.39
PM7_Electron_Affinity_ev	-0.291
PM7_Ionization_Energy_ev	8.8
PM7_Energy_Gap_ev	9.091
PM7_Global_Hardness_ev	4.5455
PM7_Global_Softness_ev	0.21999780002199978
PM7_Chemical_Potential_ev	-4.2545
PM7_Electronigativity_ev	4.2545
PM7_Back_Donation_Energy_ev	-1.136375
PM7_Electrophilicity_ev	1.9910648168518315
OPENEYE_Name	(3~{S})-6-methylene-3-[(1~{R})-1,2,2-trimethylcyclopentyl]cyclohexen-1-ol
SMILES	C1=C(C(=C)CCC1C2(CCCC2(C)C)C)O
Canonical_SMILES	C=C1CC[C@@H](C=C1O)[C@@]1(C)CCCC1(C)C
InChI	1/C15H24O/c1-11-6-7-12(10-13(11)16)15(4)9-5-8-14(15,2)3/h10,12,16H,1,5-9H2,2-4H3
InChI_3D	1S/C15H24O/c1-11-6-7-12(10-13(11)16)15(4)9-5-8-14(15,2)3/h10,12,16H,1,5-9H2,2-4H3/t12-,15+/m0/s1
AuxInfo	1/0/N:4,14,15,13,7,5,6,9,8,1,3,10,2,12,11,16/E:(2,3)/rA:40cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s3;s5;;s7;s7;s1s6;s8s10;s9s11;s11;s12;s12;s2;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:-1.735,0,0;-.8675,-.4975,0;;.8653,-.5013,0;0,1.0052,0;-.8675,1.5129,0;-4.06,-.0832,0;-3.7235,.8602,0;-3.2683,-.6965,0;-1.735,1.0052,0;-2.7195,.8296,0;-2.4431,-.1317,0;-2.8472,2.5749,0;-1.6142,-1.6729,0;-1.5169,.2454,0;-.8675,-2.2475,0;-2.1676,-.2506,0;1.2987,-.2519,0;.8646,-1.0013,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-4.5106,.1334,0;-4.3229,-.5086,0;-3.6564,1.3556,0;-4.2093,.9783,0;-3.6139,-1.0579,0;-2.9447,-1.0776,0;-1.9079,1.4744,0;-2.3485,2.6114,0;-3.3458,2.5385,0;-2.8837,3.0736,0;-2.0545,-1.9098,0;-1.3773,-2.1133,0;-1.1738,-1.4361,0;-1.3284,-.2176,0;-1.7055,.7085,0;-1.0538,.434,0;-.4345,-2.4975,0;
Duplicates	ChEBI192916_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192916_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192916_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192916_t0.sdf