CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177897_t0 (94127)

Formula C₂₀H₃₄O

MW 290.49

InChIKey RRJWCNIOKHDFRX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

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 1

XLogP3 0

XLogP 5.87

logP 5.0261

PSA 20.23

MR 89.9198

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.72023

PM7_Total_Energy_ev -3212.63671

PM7_Electronic_Energy_ev -30720.53541

PM7_Dipole_Debye 1.5979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.951

PM7_LUMO_Energy_ev 3.032

PM7_COSMO_Area_square_ang 300.18

PM7_COSMO_Volue_cubic_ang 399.68

PM7_Electron_Affinity_ev -3.032

PM7_Ionization_Energy_ev 9.951

PM7_Energy_Gap_ev 12.983

PM7_Global_Hardness_ev 6.4915

PM7_Global_Softness_ev 0.15404760070861898

PM7_Chemical_Potential_ev -3.4595

PM7_Electronigativity_ev 3.4595

PM7_Back_Donation_Energy_ev -1.622875

PM7_Electrophilicity_ev 0.9218316452283756

OPENEYE_Name (1~{S},2~{S},5~{R},6~{R},9~{S},10~{R},14~{R})-2,6,11,11,14-pentamethyltetracyclo[7.6.0.0^{1,6}.0^{10,14}]pentadecan-5-ol

SMILES C1CC2(C(CCC(C23C1C4C(C3)(CCC4(C)C)C)C)O)C

Canonical_SMILES O[C@@H]1CC[C@@H]([C@@]23[C@@]1(C)CC[C@H]3[C@H]1[C@](C2)(C)CCC1(C)C)C

InChI 1/C20H34O/c1-13-6-7-15(21)19(5)9-8-14-16-17(2,3)10-11-18(16,4)12-20(13,14)19/h13-16,21H,6-12H2,1-5H3

InChI_3D 1S/C20H34O/c1-13-6-7-15(21)19(5)9-8-14-16-17(2,3)10-11-18(16,4)12-20(13,14)19/h13-16,21H,6-12H2,1-5H3/t13-,14-,15+,16+,18+,19-,20-/m0/s1

AuxInfo 1/0/N:16,19,20,17,18,2,3,1,4,6,5,7,10,8,11,9,15,13,14,12,21/E:(2,3)/rA:55cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;;s5;;s1;s8;s2;s3;s7s8s10;s5s7s9;s4s11s12;s6s9;s10;s13;s14;s15;s15;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;2.3271,-2.3523,0;1.5181,-2.9401,0;-.309,-.9511,0;3.427,.5878,0;3.118,1.5388,0;2.309,-.9511,0;1,0,0;1.809,.5878,0;2.2226,-1.3578,0;.6045,-2.5334,0;1.309,-.9511,0;2.618,0,0;.5,-1.5388,0;2.118,1.5388,0;3.9683,-1.4799,0;3.427,-.5878,0;-1.0155,-2.4138,0;1.1399,1.7468,0;2.301,3.2793,0;.1812,-4.2314,0;-.4891,.104,0;.0523,.4973,0;2.8077,-2.2145,0;2.5463,-2.8017,0;1.8777,-3.2874,0;1.2385,-3.3546,0;-.559,-1.3841,0;-.7658,-.7477,0;3.8838,.7912,0;3.677,.1548,0;3.0658,2.0361,0;3.6071,1.6428,0;2.7981,-1.055,0;2.2568,-1.4483,0;.7061,-.4045,0;2.2845,.7423,0;2.3435,-.8726,0;.1057,-2.4985,0;3.9334,-1.9786,0;4.0032,-.9811,0;4.4671,-1.5147,0;3.7209,-.1833,0;3.1332,-.9923,0;3.8316,-.8817,0;-.7655,-2.8469,0;-1.2655,-1.9808,0;-1.4486,-2.6638,0;1.0359,1.2577,0;1.2438,2.2358,0;.6508,1.8507,0;1.8037,3.3315,0;2.7982,3.227,0;2.3532,3.7765,0;-.2995,-4.3692,0;

Duplicates ChEBI177897_t0;ChEBI177897_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177897_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177897_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177897_t0.sdf

Formula	C₂₀H₃₄O
MW	290.49
InChIKey	RRJWCNIOKHDFRX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
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	1
XLogP3	0
XLogP	5.87
logP	5.0261
PSA	20.23
MR	89.9198
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.72023
PM7_Total_Energy_ev	-3212.63671
PM7_Electronic_Energy_ev	-30720.53541
PM7_Dipole_Debye	1.5979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.951
PM7_LUMO_Energy_ev	3.032
PM7_COSMO_Area_square_ang	300.18
PM7_COSMO_Volue_cubic_ang	399.68
PM7_Electron_Affinity_ev	-3.032
PM7_Ionization_Energy_ev	9.951
PM7_Energy_Gap_ev	12.983
PM7_Global_Hardness_ev	6.4915
PM7_Global_Softness_ev	0.15404760070861898
PM7_Chemical_Potential_ev	-3.4595
PM7_Electronigativity_ev	3.4595
PM7_Back_Donation_Energy_ev	-1.622875
PM7_Electrophilicity_ev	0.9218316452283756
OPENEYE_Name	(1~{S},2~{S},5~{R},6~{R},9~{S},10~{R},14~{R})-2,6,11,11,14-pentamethyltetracyclo[7.6.0.0^{1,6}.0^{10,14}]pentadecan-5-ol
SMILES	C1CC2(C(CCC(C23C1C4C(C3)(CCC4(C)C)C)C)O)C
Canonical_SMILES	O[C@@H]1CC[C@@H]([C@@]23[C@@]1(C)CC[C@H]3[C@H]1[C@](C2)(C)CCC1(C)C)C
InChI	1/C20H34O/c1-13-6-7-15(21)19(5)9-8-14-16-17(2,3)10-11-18(16,4)12-20(13,14)19/h13-16,21H,6-12H2,1-5H3
InChI_3D	1S/C20H34O/c1-13-6-7-15(21)19(5)9-8-14-16-17(2,3)10-11-18(16,4)12-20(13,14)19/h13-16,21H,6-12H2,1-5H3/t13-,14-,15+,16+,18+,19-,20-/m0/s1
AuxInfo	1/0/N:16,19,20,17,18,2,3,1,4,6,5,7,10,8,11,9,15,13,14,12,21/E:(2,3)/rA:55cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;;s5;;s1;s8;s2;s3;s7s8s10;s5s7s9;s4s11s12;s6s9;s10;s13;s14;s15;s15;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;2.3271,-2.3523,0;1.5181,-2.9401,0;-.309,-.9511,0;3.427,.5878,0;3.118,1.5388,0;2.309,-.9511,0;1,0,0;1.809,.5878,0;2.2226,-1.3578,0;.6045,-2.5334,0;1.309,-.9511,0;2.618,0,0;.5,-1.5388,0;2.118,1.5388,0;3.9683,-1.4799,0;3.427,-.5878,0;-1.0155,-2.4138,0;1.1399,1.7468,0;2.301,3.2793,0;.1812,-4.2314,0;-.4891,.104,0;.0523,.4973,0;2.8077,-2.2145,0;2.5463,-2.8017,0;1.8777,-3.2874,0;1.2385,-3.3546,0;-.559,-1.3841,0;-.7658,-.7477,0;3.8838,.7912,0;3.677,.1548,0;3.0658,2.0361,0;3.6071,1.6428,0;2.7981,-1.055,0;2.2568,-1.4483,0;.7061,-.4045,0;2.2845,.7423,0;2.3435,-.8726,0;.1057,-2.4985,0;3.9334,-1.9786,0;4.0032,-.9811,0;4.4671,-1.5147,0;3.7209,-.1833,0;3.1332,-.9923,0;3.8316,-.8817,0;-.7655,-2.8469,0;-1.2655,-1.9808,0;-1.4486,-2.6638,0;1.0359,1.2577,0;1.2438,2.2358,0;.6508,1.8507,0;1.8037,3.3315,0;2.7982,3.227,0;2.3532,3.7765,0;-.2995,-4.3692,0;
Duplicates	ChEBI177897_t0;ChEBI177897_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177897_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177897_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177897_t0.sdf