CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183905_s0 (98651)

Formula C₃₀H₃₀O₄

MW 454.56

InChIKey KMKBEESNZAPKMP-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.26

logP 6.7928

PSA 63.6

MR 134.716

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.62593

PM7_Total_Energy_ev -5271.53435

PM7_Electronic_Energy_ev -46041.74248

PM7_Dipole_Debye 3.84421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.046

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 485.45

PM7_COSMO_Volue_cubic_ang 562.41

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 9.046

PM7_Energy_Gap_ev 8.065

PM7_Global_Hardness_ev 4.0325

PM7_Global_Softness_ev 0.24798512089274644

PM7_Chemical_Potential_ev -5.0135

PM7_Electronigativity_ev 5.0135

PM7_Back_Donation_Energy_ev -1.008125

PM7_Electrophilicity_ev 3.116575604463732

OPENEYE_Name 4-[3-[[(2~{S})-2-cyclopentyl-6,7-dimethyl-1-oxo-indan-5-yl]oxymethyl]phenyl]benzoic acid

SMILES c1cc(cc(c1)COc2cc3c(c(c2C)C)C(=O)C(C3)C4CCCC4)c5ccc(cc5)C(=O)O

Canonical_SMILES Cc1c(OCc2cccc(c2)c2ccc(cc2)C(=O)O)cc2c(c1C)C(=O)[C@@H](C2)C1CCCC1

InChI 1/C30H30O4/c1-18-19(2)28-25(15-26(29(28)31)22-7-3-4-8-22)16-27(18)34-17-20-6-5-9-24(14-20)21-10-12-23(13-11-21)30(32)33/h5-6,9-14,16,22,26H,3-4,7-8,15,17H2,1-2H3,(H,32,33)/f/h32H

InChI_3D 1S/C30H30O4/c1-18-19(2)28-25(15-26(29(28)31)22-7-3-4-8-22)16-27(18)34-17-20-6-5-9-24(14-20)21-10-12-23(13-11-21)30(32)33/h5-6,9-14,16,22,26H,3-4,7-8,15,17H2,1-2H3,(H,32,33)/t26-/m0/s1

AuxInfo 1/1/N:29,28,22,23,1,7,24,25,2,3,4,5,6,8,21,9,30,17,16,15,10,27,13,11,14,26,18,12,19,20,31,32,33,34/E:(3,4)(7,8)(10,11)(12,13)(32,33)/F:29,28,22,23,1,7,24,25,2,3,4,5,6,8,21,9,30,17,16,15,10,27,13,11,14,26,18,12,19,20,31,33,32,34/E:(3,4)(7,8)(10,11)(12,13)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s3d4;s2d8s10;;s5d6;d9s12;d7s8;d12;s16;s9d17;s12;s13;s14;;s22;s22;s23;s19s21;s24s25s26;s16;s17;s15;d19;d20;s20;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s33;/rC:-1.7452,5.0136,0;-.8792,5.5137,0;1.7204,5.0237,0;.8464,6.5225,0;2.5887,5.5301,0;1.7147,7.0289,0;-1.7423,4.0084,0;-.0073,4.0135,0;.868,1.5137,0;.8536,5.5225,0;-.0102,5.0187,0;1.736,-.0013,0;2.5903,6.5352,0;1.736,1.0058,0;-.8733,3.5033,0;.868,-.4979,0;;0,1.0058,0;2.6938,-.3126,0;3.4541,7.039,0;2.6938,1.3168,0;6.1246,1.1732,0;6.1262,2.1749,0;5.1724,.8631,0;5.1708,2.4849,0;3.2858,.5022,0;4.5862,1.6733,0;.8674,-1.4979,0;-.8653,-.5012,0;-.8704,2.5033,0;3.0028,-1.2637,0;3.4498,8.039,0;4.3223,6.5428,0;-.8675,1.5033,0;-2.1786,5.263,0;-.8806,6.0137,0;1.7219,4.5237,0;.4119,6.7699,0;3.0221,5.2807,0;1.711,7.5288,0;-2.1753,3.7585,0;.4272,3.766,0;.868,2.0137,0;2.4905,1.7736,0;3.1268,1.5668,0;6.6219,1.2251,0;6.2285,.6841,0;6.2303,2.6639,0;6.6234,2.1221,0;5.3757,.4063,0;4.7392,.6136,0;4.7371,2.7337,0;5.3734,2.942,0;3.6574,.1676,0;4.2139,2.0071,0;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;-1.3704,2.5018,0;-.3704,2.5047,0;4.7542,6.7947,0;

Duplicates ChEBI183905_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183905_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183905_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183905_s0.sdf

Formula	C₃₀H₃₀O₄
MW	454.56
InChIKey	KMKBEESNZAPKMP-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.26
logP	6.7928
PSA	63.6
MR	134.716
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.62593
PM7_Total_Energy_ev	-5271.53435
PM7_Electronic_Energy_ev	-46041.74248
PM7_Dipole_Debye	3.84421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.046
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	485.45
PM7_COSMO_Volue_cubic_ang	562.41
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	9.046
PM7_Energy_Gap_ev	8.065
PM7_Global_Hardness_ev	4.0325
PM7_Global_Softness_ev	0.24798512089274644
PM7_Chemical_Potential_ev	-5.0135
PM7_Electronigativity_ev	5.0135
PM7_Back_Donation_Energy_ev	-1.008125
PM7_Electrophilicity_ev	3.116575604463732
OPENEYE_Name	4-[3-[[(2~{S})-2-cyclopentyl-6,7-dimethyl-1-oxo-indan-5-yl]oxymethyl]phenyl]benzoic acid
SMILES	c1cc(cc(c1)COc2cc3c(c(c2C)C)C(=O)C(C3)C4CCCC4)c5ccc(cc5)C(=O)O
Canonical_SMILES	Cc1c(OCc2cccc(c2)c2ccc(cc2)C(=O)O)cc2c(c1C)C(=O)[C@@H](C2)C1CCCC1
InChI	1/C30H30O4/c1-18-19(2)28-25(15-26(29(28)31)22-7-3-4-8-22)16-27(18)34-17-20-6-5-9-24(14-20)21-10-12-23(13-11-21)30(32)33/h5-6,9-14,16,22,26H,3-4,7-8,15,17H2,1-2H3,(H,32,33)/f/h32H
InChI_3D	1S/C30H30O4/c1-18-19(2)28-25(15-26(29(28)31)22-7-3-4-8-22)16-27(18)34-17-20-6-5-9-24(14-20)21-10-12-23(13-11-21)30(32)33/h5-6,9-14,16,22,26H,3-4,7-8,15,17H2,1-2H3,(H,32,33)/t26-/m0/s1
AuxInfo	1/1/N:29,28,22,23,1,7,24,25,2,3,4,5,6,8,21,9,30,17,16,15,10,27,13,11,14,26,18,12,19,20,31,32,33,34/E:(3,4)(7,8)(10,11)(12,13)(32,33)/F:29,28,22,23,1,7,24,25,2,3,4,5,6,8,21,9,30,17,16,15,10,27,13,11,14,26,18,12,19,20,31,33,32,34/E:(3,4)(7,8)(10,11)(12,13)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s3d4;s2d8s10;;s5d6;d9s12;d7s8;d12;s16;s9d17;s12;s13;s14;;s22;s22;s23;s19s21;s24s25s26;s16;s17;s15;d19;d20;s20;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s33;/rC:-1.7452,5.0136,0;-.8792,5.5137,0;1.7204,5.0237,0;.8464,6.5225,0;2.5887,5.5301,0;1.7147,7.0289,0;-1.7423,4.0084,0;-.0073,4.0135,0;.868,1.5137,0;.8536,5.5225,0;-.0102,5.0187,0;1.736,-.0013,0;2.5903,6.5352,0;1.736,1.0058,0;-.8733,3.5033,0;.868,-.4979,0;;0,1.0058,0;2.6938,-.3126,0;3.4541,7.039,0;2.6938,1.3168,0;6.1246,1.1732,0;6.1262,2.1749,0;5.1724,.8631,0;5.1708,2.4849,0;3.2858,.5022,0;4.5862,1.6733,0;.8674,-1.4979,0;-.8653,-.5012,0;-.8704,2.5033,0;3.0028,-1.2637,0;3.4498,8.039,0;4.3223,6.5428,0;-.8675,1.5033,0;-2.1786,5.263,0;-.8806,6.0137,0;1.7219,4.5237,0;.4119,6.7699,0;3.0221,5.2807,0;1.711,7.5288,0;-2.1753,3.7585,0;.4272,3.766,0;.868,2.0137,0;2.4905,1.7736,0;3.1268,1.5668,0;6.6219,1.2251,0;6.2285,.6841,0;6.2303,2.6639,0;6.6234,2.1221,0;5.3757,.4063,0;4.7392,.6136,0;4.7371,2.7337,0;5.3734,2.942,0;3.6574,.1676,0;4.2139,2.0071,0;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;-1.3704,2.5018,0;-.3704,2.5047,0;4.7542,6.7947,0;
Duplicates	ChEBI183905_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183905_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183905_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183905_s0.sdf