CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16117_p0 (12842)

Formula C₃₅H₄₉NO₇

MW 595.77

InChIKey CVIJJOARNCQGON-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 98

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.72

logP 5.1965

PSA 105.53

MR 167.318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.27976

PM7_Total_Energy_ev -7213.49111

PM7_Electronic_Energy_ev -87885.32505

PM7_Dipole_Debye 3.59379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.783

PM7_LUMO_Energy_ev -0

PM7_COSMO_Area_square_ang 520.05

PM7_COSMO_Volue_cubic_ang 741.88

PM7_Electron_Affinity_ev 0

PM7_Ionization_Energy_ev 8.783

PM7_Energy_Gap_ev 8.783

PM7_Global_Hardness_ev 4.3915

PM7_Global_Softness_ev 0.22771262666514858

PM7_Chemical_Potential_ev -4.3915

PM7_Electronigativity_ev 4.3915

PM7_Back_Donation_Energy_ev -1.097875

PM7_Electrophilicity_ev 2.19575

OPENEYE_Name 6-[[(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-yl]oxy]-6-oxo-hexanoic acid

SMILES c1cc(c2c3c1CC4C56C3(CCN4CC7CC7)C(O2)C(CC5)(C(C6)C(C)(C(C)(C)C)O)OC)OC(=O)CCCCC(=O)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)ccc2OC(=O)CCCCC(=O)O

InChI 1/C35H49NO7/c1-31(2,3)32(4,40)24-19-33-14-15-35(24,41-5)30-34(33)16-17-36(20-21-10-11-21)25(33)18-22-12-13-23(29(43-30)28(22)34)42-27(39)9-7-6-8-26(37)38/h12-13,21,24-25,30,40H,6-11,14-20H2,1-5H3,(H,37,38)/f/h37H

InChI_3D 1S/C35H49NO7/c1-31(2,3)32(4,40)24-19-33-14-15-35(24,41-5)30-34(33)16-17-36(20-21-10-11-21)25(33)18-22-12-13-23(29(43-30)28(22)34)42-27(39)9-7-6-8-26(37)38/h12-13,21,24-25,30,40H,6-11,14-20H2,1-5H3,(H,37,38)/t24-,25-,30-,32+,33-,34+,35-/m1/s1

AuxInfo 1/1/N:25,26,27,24,28,32,33,29,30,10,11,1,2,12,13,14,16,9,15,31,17,3,6,18,19,7,8,4,5,20,35,34,22,21,23,36,37,40,38,41,43,42,39/E:(1,2,3)(10,11)(37,38)/F:25,26,27,24,28,32,33,29,30,10,11,1,2,12,13,14,16,9,15,31,17,3,6,18,19,7,8,4,5,20,35,34,22,21,23,36,40,37,38,41,43,42,39/E:(1,2,3)(10,11)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;;s3;;s10;;s12;;;s14;s10s11;s15;s9;;s4s14s20;s12s15s19s21;s13s18s20;;;;;;s7;s8;s17;s29;s30s32;s18s24;s25s26s27s34;s16s19s31;d7;d8;s5s20;s7;s34;s6s8;s23s28;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s40;s41;/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;-11.8096,2.3009,0;-6.8585,2.9985,0;-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;-10.8193,2.4404,0;-7.8487,2.859,0;-.841,1.9926,0;-9.8291,2.5799,0;-8.8389,2.7195,0;-2.7081,7.7802,0;-2.0928,8.5684,0;-2.182,3.117,0;-12.1838,1.3736,0;-6.4842,3.9259,0;-5.3167,4.1762,0;-12.4255,3.0887,0;-1.9199,7.1648,0;-6.2425,2.2108,0;-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;-10.7496,1.9453,0;-10.8891,2.9355,0;-7.9185,3.3541,0;-7.7789,2.3639,0;-.5197,2.3757,0;-1.1622,1.6095,0;-9.7594,2.0848,0;-9.8989,3.0751,0;-8.9087,3.2146,0;-8.7691,2.2244,0;-12.9206,3.0189,0;-1.4564,7.3523,0;

Duplicates DB16117_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16117_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16117_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16117_p0.sdf

Formula	C₃₅H₄₉NO₇
MW	595.77
InChIKey	CVIJJOARNCQGON-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	98
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.72
logP	5.1965
PSA	105.53
MR	167.318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.27976
PM7_Total_Energy_ev	-7213.49111
PM7_Electronic_Energy_ev	-87885.32505
PM7_Dipole_Debye	3.59379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.783
PM7_LUMO_Energy_ev	-0
PM7_COSMO_Area_square_ang	520.05
PM7_COSMO_Volue_cubic_ang	741.88
PM7_Electron_Affinity_ev	0
PM7_Ionization_Energy_ev	8.783
PM7_Energy_Gap_ev	8.783
PM7_Global_Hardness_ev	4.3915
PM7_Global_Softness_ev	0.22771262666514858
PM7_Chemical_Potential_ev	-4.3915
PM7_Electronigativity_ev	4.3915
PM7_Back_Donation_Energy_ev	-1.097875
PM7_Electrophilicity_ev	2.19575
OPENEYE_Name	6-[[(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-yl]oxy]-6-oxo-hexanoic acid
SMILES	c1cc(c2c3c1CC4C56C3(CCN4CC7CC7)C(O2)C(CC5)(C(C6)C(C)(C(C)(C)C)O)OC)OC(=O)CCCCC(=O)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)ccc2OC(=O)CCCCC(=O)O
InChI	1/C35H49NO7/c1-31(2,3)32(4,40)24-19-33-14-15-35(24,41-5)30-34(33)16-17-36(20-21-10-11-21)25(33)18-22-12-13-23(29(43-30)28(22)34)42-27(39)9-7-6-8-26(37)38/h12-13,21,24-25,30,40H,6-11,14-20H2,1-5H3,(H,37,38)/f/h37H
InChI_3D	1S/C35H49NO7/c1-31(2,3)32(4,40)24-19-33-14-15-35(24,41-5)30-34(33)16-17-36(20-21-10-11-21)25(33)18-22-12-13-23(29(43-30)28(22)34)42-27(39)9-7-6-8-26(37)38/h12-13,21,24-25,30,40H,6-11,14-20H2,1-5H3,(H,37,38)/t24-,25-,30-,32+,33-,34+,35-/m1/s1
AuxInfo	1/1/N:25,26,27,24,28,32,33,29,30,10,11,1,2,12,13,14,16,9,15,31,17,3,6,18,19,7,8,4,5,20,35,34,22,21,23,36,37,40,38,41,43,42,39/E:(1,2,3)(10,11)(37,38)/F:25,26,27,24,28,32,33,29,30,10,11,1,2,12,13,14,16,9,15,31,17,3,6,18,19,7,8,4,5,20,35,34,22,21,23,36,40,37,38,41,43,42,39/E:(1,2,3)(10,11)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;;s3;;s10;;s12;;;s14;s10s11;s15;s9;;s4s14s20;s12s15s19s21;s13s18s20;;;;;;s7;s8;s17;s29;s30s32;s18s24;s25s26s27s34;s16s19s31;d7;d8;s5s20;s7;s34;s6s8;s23s28;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s40;s41;/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;-11.8096,2.3009,0;-6.8585,2.9985,0;-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;-10.8193,2.4404,0;-7.8487,2.859,0;-.841,1.9926,0;-9.8291,2.5799,0;-8.8389,2.7195,0;-2.7081,7.7802,0;-2.0928,8.5684,0;-2.182,3.117,0;-12.1838,1.3736,0;-6.4842,3.9259,0;-5.3167,4.1762,0;-12.4255,3.0887,0;-1.9199,7.1648,0;-6.2425,2.2108,0;-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;-10.7496,1.9453,0;-10.8891,2.9355,0;-7.9185,3.3541,0;-7.7789,2.3639,0;-.5197,2.3757,0;-1.1622,1.6095,0;-9.7594,2.0848,0;-9.8989,3.0751,0;-8.9087,3.2146,0;-8.7691,2.2244,0;-12.9206,3.0189,0;-1.4564,7.3523,0;
Duplicates	DB16117_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16117_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16117_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16117_p0.sdf