CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3216_p0 (1120)

Formula C₂₉H₄₁NO₄

MW 467.65

InChIKey RMRJXGBAOAMLHD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 34

Number_Rings 7

Number_Bonds 81

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.3517

PSA 62.16

MR 136.842

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.44664

PM7_Total_Energy_ev -5481.67091

PM7_Electronic_Energy_ev -61399.17315

PM7_Dipole_Debye 4.7179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev 0.058

PM7_COSMO_Area_square_ang 425.06

PM7_COSMO_Volue_cubic_ang 580.5

PM7_Electron_Affinity_ev -0.058

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 8.592

PM7_Global_Hardness_ev 4.296

PM7_Global_Softness_ev 0.23277467411545624

PM7_Chemical_Potential_ev -4.238

PM7_Electronigativity_ev 4.238

PM7_Back_Donation_Energy_ev -1.074

PM7_Electrophilicity_ev 2.090391527001862

OPENEYE_Name (1~{S},2~{S},5~{R},6~{R},14~{R},15~{R},16~{R})-5-(cyclopropylmethyl)-16-[(1~{S})-1-hydroxy-1,2,2-trimethyl-propyl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11-trien-11-ol

SMILES c1cc(c2c3c1CC4C56C3(CCN4CC7CC7)C(O2)C(CC5)(C(C6)C(C)(C(C)(C)C)O)OC)O

Canonical_SMILES CO[C@]12CC[C@]3(C[C@@H]1[C@@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O

InChI 1/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3

InChI_3D 1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1

AuxInfo 1/0/N:23,24,25,22,26,8,9,1,2,10,11,12,14,7,13,27,15,3,6,16,17,4,5,18,29,28,20,19,21,30,32,33,34,31/E:(1,2,3)(6,7)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;s10;;;s12;s8s9;s13;s7;;s4s12s18;s10s13s17s19;s11s16s18;;;;;;s15;s16s22;s23s24s25s28;s14s17s27;s5s18;s6;s28;s21s26;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s32;s33;/rC:-3.6461,1.702,0;-4.6364,1.5625,0;-3.2719,2.6293,0;-3.8878,3.4171,0;-4.878,3.2776,0;-5.2523,2.3503,0;-1.9483,3.4637,0;;1,0,0;-2.9019,5.9316,0;-3.785,6.4008,0;-3.8878,3.4171,0;-2.9019,5.9316,0;-3.1215,2.7746,0;.5,.8682,0;-3.785,6.4008,0;-1.9836,4.4631,0;-4.5976,4.8712,0;-3.7145,4.402,0;-2.8667,4.9322,0;-4.6329,5.8705,0;-3.4964,8.3955,0;-2.881,9.1838,0;-1.3045,7.953,0;-1.4774,9.3566,0;-6.3991,6.8088,0;-.841,1.9926,0;-2.7081,7.7802,0;-2.0928,8.5684,0;-2.182,3.117,0;-5.3167,4.1762,0;-6.2425,2.2108,0;-1.9199,7.1648,0;-5.516,6.3397,0;-3.3382,1.3081,0;-4.8235,1.0988,0;-1.7608,3.0002,0;-1.4593,3.5678,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-2.4068,5.8622,0;-2.7476,6.4072,0;-3.4774,6.7949,0;-4.1197,6.7722,0;-4.3577,3.588,0;-4.1377,2.984,0;-2.4068,5.8622,0;-2.7476,6.4072,0;-3.5044,2.4531,0;-2.8714,2.3417,0;.8831,1.1895,0;-4.1197,6.7722,0;-1.5596,4.7282,0;-5.0613,5.0583,0;-3.1887,8.7897,0;-3.8041,8.0014,0;-3.8905,8.7032,0;-2.5733,9.5779,0;-3.1887,8.7897,0;-3.2751,9.4915,0;-1.6122,7.5589,0;-.9968,8.3471,0;-.9104,7.6453,0;-1.8715,9.6643,0;-1.0833,9.0489,0;-1.1697,9.7508,0;-6.1646,7.2504,0;-6.8407,7.0434,0;-6.6337,6.3673,0;-.5197,2.3757,0;-1.1622,1.6095,0;-6.5505,2.6046,0;-1.4564,7.3523,0;

Duplicates ChEBI3216_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3216_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3216_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3216_p0.sdf

Formula	C₂₉H₄₁NO₄
MW	467.65
InChIKey	RMRJXGBAOAMLHD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	34
Number_Rings	7
Number_Bonds	81
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.3517
PSA	62.16
MR	136.842
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.44664
PM7_Total_Energy_ev	-5481.67091
PM7_Electronic_Energy_ev	-61399.17315
PM7_Dipole_Debye	4.7179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	0.058
PM7_COSMO_Area_square_ang	425.06
PM7_COSMO_Volue_cubic_ang	580.5
PM7_Electron_Affinity_ev	-0.058
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	8.592
PM7_Global_Hardness_ev	4.296
PM7_Global_Softness_ev	0.23277467411545624
PM7_Chemical_Potential_ev	-4.238
PM7_Electronigativity_ev	4.238
PM7_Back_Donation_Energy_ev	-1.074
PM7_Electrophilicity_ev	2.090391527001862
OPENEYE_Name	(1~{S},2~{S},5~{R},6~{R},14~{R},15~{R},16~{R})-5-(cyclopropylmethyl)-16-[(1~{S})-1-hydroxy-1,2,2-trimethyl-propyl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11-trien-11-ol
SMILES	c1cc(c2c3c1CC4C56C3(CCN4CC7CC7)C(O2)C(CC5)(C(C6)C(C)(C(C)(C)C)O)OC)O
Canonical_SMILES	CO[C@]12CC[C@]3(C[C@@H]1[C@@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O
InChI	1/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3
InChI_3D	1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1
AuxInfo	1/0/N:23,24,25,22,26,8,9,1,2,10,11,12,14,7,13,27,15,3,6,16,17,4,5,18,29,28,20,19,21,30,32,33,34,31/E:(1,2,3)(6,7)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;s10;;;s12;s8s9;s13;s7;;s4s12s18;s10s13s17s19;s11s16s18;;;;;;s15;s16s22;s23s24s25s28;s14s17s27;s5s18;s6;s28;s21s26;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s32;s33;/rC:-3.6461,1.702,0;-4.6364,1.5625,0;-3.2719,2.6293,0;-3.8878,3.4171,0;-4.878,3.2776,0;-5.2523,2.3503,0;-1.9483,3.4637,0;;1,0,0;-2.9019,5.9316,0;-3.785,6.4008,0;-3.8878,3.4171,0;-2.9019,5.9316,0;-3.1215,2.7746,0;.5,.8682,0;-3.785,6.4008,0;-1.9836,4.4631,0;-4.5976,4.8712,0;-3.7145,4.402,0;-2.8667,4.9322,0;-4.6329,5.8705,0;-3.4964,8.3955,0;-2.881,9.1838,0;-1.3045,7.953,0;-1.4774,9.3566,0;-6.3991,6.8088,0;-.841,1.9926,0;-2.7081,7.7802,0;-2.0928,8.5684,0;-2.182,3.117,0;-5.3167,4.1762,0;-6.2425,2.2108,0;-1.9199,7.1648,0;-5.516,6.3397,0;-3.3382,1.3081,0;-4.8235,1.0988,0;-1.7608,3.0002,0;-1.4593,3.5678,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-2.4068,5.8622,0;-2.7476,6.4072,0;-3.4774,6.7949,0;-4.1197,6.7722,0;-4.3577,3.588,0;-4.1377,2.984,0;-2.4068,5.8622,0;-2.7476,6.4072,0;-3.5044,2.4531,0;-2.8714,2.3417,0;.8831,1.1895,0;-4.1197,6.7722,0;-1.5596,4.7282,0;-5.0613,5.0583,0;-3.1887,8.7897,0;-3.8041,8.0014,0;-3.8905,8.7032,0;-2.5733,9.5779,0;-3.1887,8.7897,0;-3.2751,9.4915,0;-1.6122,7.5589,0;-.9968,8.3471,0;-.9104,7.6453,0;-1.8715,9.6643,0;-1.0833,9.0489,0;-1.1697,9.7508,0;-6.1646,7.2504,0;-6.8407,7.0434,0;-6.6337,6.3673,0;-.5197,2.3757,0;-1.1622,1.6095,0;-6.5505,2.6046,0;-1.4564,7.3523,0;
Duplicates	ChEBI3216_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3216_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3216_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3216_p0.sdf