CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181601_s0 (97091)

Formula C₁₅H₂₂O₃

MW 250.34

InChIKey DPBOXKYWJVXMAW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 1.9931

PSA 57.53

MR 71.3066

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.80519

PM7_Total_Energy_ev -3025.29397

PM7_Electronic_Energy_ev -22128.2868

PM7_Dipole_Debye 5.23761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.49

PM7_LUMO_Energy_ev -0.126

PM7_COSMO_Area_square_ang 272.07

PM7_COSMO_Volue_cubic_ang 322.35

PM7_Electron_Affinity_ev 0.126

PM7_Ionization_Energy_ev 9.49

PM7_Energy_Gap_ev 9.364

PM7_Global_Hardness_ev 4.682

PM7_Global_Softness_ev 0.21358393848782573

PM7_Chemical_Potential_ev -4.808

PM7_Electronigativity_ev 4.808

PM7_Back_Donation_Energy_ev -1.1705

PM7_Electrophilicity_ev 2.4686954293037164

OPENEYE_Name (7~{S},9~{a}~{R})-6,7-bis(hydroxymethyl)-4,9~{a}-dimethyl-2,7,8,9-tetrahydro-1~{H}-benzo[7]annulen-3-one

SMILES C1=C(C(CCC2(C1=C(C(=O)CC2)C)C)CO)CO

Canonical_SMILES OC[C@H]1CC[C@]2(C(=C(C)C(=O)CC2)C=C1CO)C

InChI 1/C15H22O3/c1-10-13-7-12(9-17)11(8-16)3-5-15(13,2)6-4-14(10)18/h7,11,16-17H,3-6,8-9H2,1-2H3

InChI_3D 1S/C15H22O3/c1-10-13-7-12(9-17)11(8-16)3-5-15(13,2)6-4-14(10)18/h7,11,16-17H,3-6,8-9H2,1-2H3/t11-,15-/m1/s1

AuxInfo 1/0/N:12,13,8,6,9,7,1,15,14,3,10,4,2,5,11,18,17,16/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;s3;s5;s6;;s8;s4s8;s2s7s9;s3;s11;s4;s10;d5;s14;s15;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s18;/rC:1.4241,-1.1362,0;2.2192,-.5026,0;3.0837,-1.0052,0;.436,-.9143,0;3.9567,-.5076,0;3.9596,.4979,0;3.0895,1.006,0;.4384,.9159,0;1.429,1.1418,0;;2.222,.5029,0;3.0794,-2.0052,0;1.3194,.0725,0;-.1876,-1.696,0;-1.3685,1.0907,0;4.8206,-1.0112,0;-.8112,-2.4778,0;-2.1506,1.7139,0;1.5361,-1.6235,0;4.1326,.967,0;4.4517,.4093,0;2.7682,1.3891,0;3.4119,1.3882,0;-.0492,1.0264,0;.4381,1.4159,0;1.2129,1.5927,0;1.821,1.4522,0;-.3915,-.3111,0;3.5794,-2.0073,0;2.5794,-2.0031,0;3.0773,-2.5052,0;1.5345,-.3788,0;1.1042,.5238,0;.868,-.1427,0;.2032,-2.0078,0;-.5785,-1.3842,0;-1.0569,1.4817,0;-1.6802,.6997,0;-.6287,-2.9432,0;-2.0762,2.2084,0;

Duplicates ChEBI181601_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181601_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181601_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181601_s0.sdf

Formula	C₁₅H₂₂O₃
MW	250.34
InChIKey	DPBOXKYWJVXMAW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	1.9931
PSA	57.53
MR	71.3066
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.80519
PM7_Total_Energy_ev	-3025.29397
PM7_Electronic_Energy_ev	-22128.2868
PM7_Dipole_Debye	5.23761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.49
PM7_LUMO_Energy_ev	-0.126
PM7_COSMO_Area_square_ang	272.07
PM7_COSMO_Volue_cubic_ang	322.35
PM7_Electron_Affinity_ev	0.126
PM7_Ionization_Energy_ev	9.49
PM7_Energy_Gap_ev	9.364
PM7_Global_Hardness_ev	4.682
PM7_Global_Softness_ev	0.21358393848782573
PM7_Chemical_Potential_ev	-4.808
PM7_Electronigativity_ev	4.808
PM7_Back_Donation_Energy_ev	-1.1705
PM7_Electrophilicity_ev	2.4686954293037164
OPENEYE_Name	(7~{S},9~{a}~{R})-6,7-bis(hydroxymethyl)-4,9~{a}-dimethyl-2,7,8,9-tetrahydro-1~{H}-benzo[7]annulen-3-one
SMILES	C1=C(C(CCC2(C1=C(C(=O)CC2)C)C)CO)CO
Canonical_SMILES	OC[C@H]1CC[C@]2(C(=C(C)C(=O)CC2)C=C1CO)C
InChI	1/C15H22O3/c1-10-13-7-12(9-17)11(8-16)3-5-15(13,2)6-4-14(10)18/h7,11,16-17H,3-6,8-9H2,1-2H3
InChI_3D	1S/C15H22O3/c1-10-13-7-12(9-17)11(8-16)3-5-15(13,2)6-4-14(10)18/h7,11,16-17H,3-6,8-9H2,1-2H3/t11-,15-/m1/s1
AuxInfo	1/0/N:12,13,8,6,9,7,1,15,14,3,10,4,2,5,11,18,17,16/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;s3;s5;s6;;s8;s4s8;s2s7s9;s3;s11;s4;s10;d5;s14;s15;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s18;/rC:1.4241,-1.1362,0;2.2192,-.5026,0;3.0837,-1.0052,0;.436,-.9143,0;3.9567,-.5076,0;3.9596,.4979,0;3.0895,1.006,0;.4384,.9159,0;1.429,1.1418,0;;2.222,.5029,0;3.0794,-2.0052,0;1.3194,.0725,0;-.1876,-1.696,0;-1.3685,1.0907,0;4.8206,-1.0112,0;-.8112,-2.4778,0;-2.1506,1.7139,0;1.5361,-1.6235,0;4.1326,.967,0;4.4517,.4093,0;2.7682,1.3891,0;3.4119,1.3882,0;-.0492,1.0264,0;.4381,1.4159,0;1.2129,1.5927,0;1.821,1.4522,0;-.3915,-.3111,0;3.5794,-2.0073,0;2.5794,-2.0031,0;3.0773,-2.5052,0;1.5345,-.3788,0;1.1042,.5238,0;.868,-.1427,0;.2032,-2.0078,0;-.5785,-1.3842,0;-1.0569,1.4817,0;-1.6802,.6997,0;-.6287,-2.9432,0;-2.0762,2.2084,0;
Duplicates	ChEBI181601_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181601_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181601_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181601_s0.sdf