CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181135_s0_p7_t0 (96810)

Formula C₂₉H₃₇NO₃

MW 447.62

InChIKey MHCOGFNVFDFUND-WYVKQSDWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.79

logP 4.8292

PSA 70.98

MR 134.909

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.06593

PM7_Total_Energy_ev -5131.54397

PM7_Electronic_Energy_ev -49910.16482

PM7_Dipole_Debye 13.02249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.111

PM7_LUMO_Energy_ev -1.716

PM7_COSMO_Area_square_ang 465.95

PM7_COSMO_Volue_cubic_ang 580.26

PM7_Electron_Affinity_ev 1.716

PM7_Ionization_Energy_ev 8.111

PM7_Energy_Gap_ev 6.395

PM7_Global_Hardness_ev 3.1975

PM7_Global_Softness_ev 0.3127443315089914

PM7_Chemical_Potential_ev -4.9135

PM7_Electronigativity_ev 4.9135

PM7_Back_Donation_Energy_ev -0.799375

PM7_Electrophilicity_ev 3.77521223612197

OPENEYE_Name 2-[[(1~{R},2~{S},8~{a}~{R})-1,2,5,5-tetramethyl-2,3,6,7,8,8~{a}-hexahydronaphthalen-1-yl]methyl]-3,4-dioxo-6-(2-phenylethylammonio)cyclohexa-1,5-dien-1-olate

SMILES c1ccc(cc1)CC[NH2+]C2=CC(=O)C(=O)C(=C2[O-])CC3(C4C(=CCC3C)C(CCC4)(C)C)C

Canonical_SMILES OC1=C(C[C@]2(C)[C@@H](C)CC=C3[C@@H]2CCCC3(C)C)C(=O)C(=O)C=C1[NH2+]CCc1ccccc1

InChI 1/C29H37NO3/c1-19-12-13-22-23(11-8-15-28(22,2)3)29(19,4)18-21-26(32)24(17-25(31)27(21)33)30-16-14-20-9-6-5-7-10-20/h5-7,9-10,13,17,19,23,30,32H,8,11-12,14-16,18H2,1-4H3/f/h32h,30H

InChI_3D 1S/C29H37NO3/c1-19-12-13-22-23(11-8-15-28(22,2)3)29(19,4)18-21-26(32)24(17-25(31)27(21)33)30-16-14-20-9-6-5-7-10-20/h5-7,9-10,13,17,19,23,30,32H,8,11-12,14-16,18H2,1-4H3/p+1/t19-,23-,29+/m0/s1

AuxInfo 1/1/N:23,24,25,26,1,2,3,16,4,5,17,15,8,27,18,29,7,28,20,6,9,12,19,10,13,11,14,21,22,30,31,33,32/E:(2,3)(6,7)(9,10)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7;d9s10;d8;s7;s9s13;s8;;s16;s16;s12s17;s15;s12s18;s19s20;s20;s21;s21;s22;s6;s9s22;s27;s10s29;d13;d14;s11;s1;s2;s3;s4;s5;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:-11.9259,3.1274,0;-11.5912,4.0697,0;-11.2816,2.3626,0;-10.6022,4.2491,0;-10.2926,2.5419,0;-9.9478,3.4861,0;-5.6773,5.1423,0;-2.6069,-.5,0;-4.3786,3.6145,0;-6.012,4.1999,0;-5.3677,3.4351,0;-1.7377,-.0022,0;-4.6882,5.3217,0;-4.0339,4.5587,0;-3.4748,-.0022,0;-.0013,1.0057,0;-.8736,1.5102,0;;-1.739,1.0035,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,1.5113,0;-5.1976,.6963,0;.2531,-1.8423,0;-1.5135,-1.2674,0;-1.4794,2.8497,0;-8.9639,3.6646,0;-3.7344,2.8497,0;-7.9799,3.843,0;-6.996,4.0215,0;-4.3536,6.264,0;-3.0499,4.7371,0;-5.7065,2.4943,0;-12.4179,3.0381,0;-11.915,4.4507,0;-11.451,1.8921,0;-10.4348,4.7203,0;-9.9704,2.1595,0;-6.0011,5.5233,0;-2.6071,-1,0;-3.6449,-.4724,0;-3.9673,.0842,0;.1697,1.4755,0;.4912,.9192,0;-1.1965,1.892,0;-.5528,1.8937,0;.4924,.087,0;.1707,-.4699,0;-2.1726,.7545,0;-3.6476,1.4727,0;-5.2854,1.1885,0;-5.1099,.2041,0;-5.6899,.6085,0;-.1301,-2.1635,0;.5743,-2.2256,0;.6363,-1.5212,0;-1.8967,-.9461,0;-1.1304,-1.5886,0;-1.8348,-1.6505,0;-1.8618,3.1718,0;-1.1573,3.2321,0;-1.097,2.5276,0;-9.0531,4.1565,0;-8.8746,3.1726,0;-3.352,3.1718,0;-4.1168,2.5276,0;-8.0691,4.335,0;-7.8907,3.3511,0;-6.9067,3.5295,0;-7.0852,4.5135,0;

Duplicates ChEBI181135_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181135_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181135_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181135_s0_p7_t0.sdf

Formula	C₂₉H₃₇NO₃
MW	447.62
InChIKey	MHCOGFNVFDFUND-WYVKQSDWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.79
logP	4.8292
PSA	70.98
MR	134.909
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.06593
PM7_Total_Energy_ev	-5131.54397
PM7_Electronic_Energy_ev	-49910.16482
PM7_Dipole_Debye	13.02249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.111
PM7_LUMO_Energy_ev	-1.716
PM7_COSMO_Area_square_ang	465.95
PM7_COSMO_Volue_cubic_ang	580.26
PM7_Electron_Affinity_ev	1.716
PM7_Ionization_Energy_ev	8.111
PM7_Energy_Gap_ev	6.395
PM7_Global_Hardness_ev	3.1975
PM7_Global_Softness_ev	0.3127443315089914
PM7_Chemical_Potential_ev	-4.9135
PM7_Electronigativity_ev	4.9135
PM7_Back_Donation_Energy_ev	-0.799375
PM7_Electrophilicity_ev	3.77521223612197
OPENEYE_Name	2-[[(1~{R},2~{S},8~{a}~{R})-1,2,5,5-tetramethyl-2,3,6,7,8,8~{a}-hexahydronaphthalen-1-yl]methyl]-3,4-dioxo-6-(2-phenylethylammonio)cyclohexa-1,5-dien-1-olate
SMILES	c1ccc(cc1)CC[NH2+]C2=CC(=O)C(=O)C(=C2[O-])CC3(C4C(=CCC3C)C(CCC4)(C)C)C
Canonical_SMILES	OC1=C(C[C@]2(C)[C@@H](C)CC=C3[C@@H]2CCCC3(C)C)C(=O)C(=O)C=C1[NH2+]CCc1ccccc1
InChI	1/C29H37NO3/c1-19-12-13-22-23(11-8-15-28(22,2)3)29(19,4)18-21-26(32)24(17-25(31)27(21)33)30-16-14-20-9-6-5-7-10-20/h5-7,9-10,13,17,19,23,30,32H,8,11-12,14-16,18H2,1-4H3/f/h32h,30H
InChI_3D	1S/C29H37NO3/c1-19-12-13-22-23(11-8-15-28(22,2)3)29(19,4)18-21-26(32)24(17-25(31)27(21)33)30-16-14-20-9-6-5-7-10-20/h5-7,9-10,13,17,19,23,30,32H,8,11-12,14-16,18H2,1-4H3/p+1/t19-,23-,29+/m0/s1
AuxInfo	1/1/N:23,24,25,26,1,2,3,16,4,5,17,15,8,27,18,29,7,28,20,6,9,12,19,10,13,11,14,21,22,30,31,33,32/E:(2,3)(6,7)(9,10)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7;d9s10;d8;s7;s9s13;s8;;s16;s16;s12s17;s15;s12s18;s19s20;s20;s21;s21;s22;s6;s9s22;s27;s10s29;d13;d14;s11;s1;s2;s3;s4;s5;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:-11.9259,3.1274,0;-11.5912,4.0697,0;-11.2816,2.3626,0;-10.6022,4.2491,0;-10.2926,2.5419,0;-9.9478,3.4861,0;-5.6773,5.1423,0;-2.6069,-.5,0;-4.3786,3.6145,0;-6.012,4.1999,0;-5.3677,3.4351,0;-1.7377,-.0022,0;-4.6882,5.3217,0;-4.0339,4.5587,0;-3.4748,-.0022,0;-.0013,1.0057,0;-.8736,1.5102,0;;-1.739,1.0035,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,1.5113,0;-5.1976,.6963,0;.2531,-1.8423,0;-1.5135,-1.2674,0;-1.4794,2.8497,0;-8.9639,3.6646,0;-3.7344,2.8497,0;-7.9799,3.843,0;-6.996,4.0215,0;-4.3536,6.264,0;-3.0499,4.7371,0;-5.7065,2.4943,0;-12.4179,3.0381,0;-11.915,4.4507,0;-11.451,1.8921,0;-10.4348,4.7203,0;-9.9704,2.1595,0;-6.0011,5.5233,0;-2.6071,-1,0;-3.6449,-.4724,0;-3.9673,.0842,0;.1697,1.4755,0;.4912,.9192,0;-1.1965,1.892,0;-.5528,1.8937,0;.4924,.087,0;.1707,-.4699,0;-2.1726,.7545,0;-3.6476,1.4727,0;-5.2854,1.1885,0;-5.1099,.2041,0;-5.6899,.6085,0;-.1301,-2.1635,0;.5743,-2.2256,0;.6363,-1.5212,0;-1.8967,-.9461,0;-1.1304,-1.5886,0;-1.8348,-1.6505,0;-1.8618,3.1718,0;-1.1573,3.2321,0;-1.097,2.5276,0;-9.0531,4.1565,0;-8.8746,3.1726,0;-3.352,3.1718,0;-4.1168,2.5276,0;-8.0691,4.335,0;-7.8907,3.3511,0;-6.9067,3.5295,0;-7.0852,4.5135,0;
Duplicates	ChEBI181135_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181135_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181135_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181135_s0_p7_t0.sdf