CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09271 (8919)

Formula C₂₁H₂₈NO₄

MW 358.46

InChIKey QVVOZYKELHAIPX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 1.8017

PSA 59.06

MR 101.65

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.05008

PM7_Total_Energy_ev -4315.77518

PM7_Electronic_Energy_ev -38077.71183

PM7_Dipole_Debye 10.53938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.154

PM7_LUMO_Energy_ev -3.806

PM7_COSMO_Area_square_ang 356

PM7_COSMO_Volue_cubic_ang 450.37

PM7_Electron_Affinity_ev 3.806

PM7_Ionization_Energy_ev 12.154

PM7_Energy_Gap_ev 8.348

PM7_Global_Hardness_ev 4.174

PM7_Global_Softness_ev 0.23957834211787254

PM7_Chemical_Potential_ev -7.98

PM7_Electronigativity_ev 7.98

PM7_Back_Donation_Energy_ev -1.0435

PM7_Electrophilicity_ev 7.628222328701486

OPENEYE_Name [(1~{S},2~{S},4~{R},5~{R})-9-(cyclopropylmethyl)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0^{2,4}]nonan-7-yl] (2~{S})-3-hydroxy-2-phenyl-propanoate

SMILES c1ccc(cc1)C(C(=O)OC2CC3C4C(O4)C(C2)[N+]3(C)CC5CC5)CO

Canonical_SMILES OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N@@+]2(C)CC1CC1)O3

InChI 1/C21H28NO4/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14/h2-6,13,15-20,23H,7-12H2,1H3/q+1

InChI_3D 1S/C21H28NO4/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14/h2-6,13,15-20,23H,7-12H2,1H3/q+1/t15-,16-,17-,18+,19-,20+,22+/m1/s1

AuxInfo 1/0/N:18,1,2,3,4,5,8,9,10,11,19,20,12,6,17,21,13,14,15,16,7,22,25,23,26,24/E:(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)/CRV:22+1/rA:54cCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s8s9;s10;s11;s13;s14s15;s10s11;;s12;;s6s7s20;s13s14s18s19;d7;s15s16;s20;s7s17;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s25;/rC:5.9341,3.8318,0;4.996,4.1783,0;6.1087,2.8471,0;4.2248,3.5336,0;5.3375,2.2024,0;4.3916,2.5424,0;2.2817,.7786,0;1.086,-3.2988,0;2.0842,-3.3587,0;-.5,-.866,0;-.5,.8716,0;1.6371,-2.4621,0;-1.5056,-.866,0;-1.5056,.8716,0;-2.4554,-.4956,0;-2.4453,.5045,0;;.4404,1.062,0;.3659,-1.2594,0;3.6903,.6528,0;3.049,1.42,0;-.9053,-.0567,0;2.4535,-.2065,0;-3.3166,.0133,0;4.3317,-.1145,0;1.3427,1.1224,0;6.3177,4.1525,0;4.9108,4.671,0;6.5785,2.6759,0;3.7557,3.7069,0;5.4249,1.7101,0;.97,-3.7852,0;.6271,-3.1003,0;2.5635,-3.2165,0;2.1412,-3.8555,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;2.0388,-2.1644,0;-1.598,-1.3574,0;-1.5982,1.363,0;-2.6741,-.9452,0;-2.6596,.9563,0;.3827,-.3218,0;.1208,1.4465,0;.7601,.6775,0;.8249,1.3817,0;.0223,-1.6226,0;.7095,-.8962,0;3.3067,.3321,0;4.0739,.9734,0;2.7283,1.8036,0;4.1598,-.584,0;

Duplicates DB09271

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09271.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09271.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09271.sdf

Formula	C₂₁H₂₈NO₄
MW	358.46
InChIKey	QVVOZYKELHAIPX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	1.8017
PSA	59.06
MR	101.65
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.05008
PM7_Total_Energy_ev	-4315.77518
PM7_Electronic_Energy_ev	-38077.71183
PM7_Dipole_Debye	10.53938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.154
PM7_LUMO_Energy_ev	-3.806
PM7_COSMO_Area_square_ang	356
PM7_COSMO_Volue_cubic_ang	450.37
PM7_Electron_Affinity_ev	3.806
PM7_Ionization_Energy_ev	12.154
PM7_Energy_Gap_ev	8.348
PM7_Global_Hardness_ev	4.174
PM7_Global_Softness_ev	0.23957834211787254
PM7_Chemical_Potential_ev	-7.98
PM7_Electronigativity_ev	7.98
PM7_Back_Donation_Energy_ev	-1.0435
PM7_Electrophilicity_ev	7.628222328701486
OPENEYE_Name	[(1~{S},2~{S},4~{R},5~{R})-9-(cyclopropylmethyl)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0^{2,4}]nonan-7-yl] (2~{S})-3-hydroxy-2-phenyl-propanoate
SMILES	c1ccc(cc1)C(C(=O)OC2CC3C4C(O4)C(C2)[N+]3(C)CC5CC5)CO
Canonical_SMILES	OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N@@+]2(C)CC1CC1)O3
InChI	1/C21H28NO4/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14/h2-6,13,15-20,23H,7-12H2,1H3/q+1
InChI_3D	1S/C21H28NO4/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14/h2-6,13,15-20,23H,7-12H2,1H3/q+1/t15-,16-,17-,18+,19-,20+,22+/m1/s1
AuxInfo	1/0/N:18,1,2,3,4,5,8,9,10,11,19,20,12,6,17,21,13,14,15,16,7,22,25,23,26,24/E:(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)/CRV:22+1/rA:54cCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s8s9;s10;s11;s13;s14s15;s10s11;;s12;;s6s7s20;s13s14s18s19;d7;s15s16;s20;s7s17;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s25;/rC:5.9341,3.8318,0;4.996,4.1783,0;6.1087,2.8471,0;4.2248,3.5336,0;5.3375,2.2024,0;4.3916,2.5424,0;2.2817,.7786,0;1.086,-3.2988,0;2.0842,-3.3587,0;-.5,-.866,0;-.5,.8716,0;1.6371,-2.4621,0;-1.5056,-.866,0;-1.5056,.8716,0;-2.4554,-.4956,0;-2.4453,.5045,0;;.4404,1.062,0;.3659,-1.2594,0;3.6903,.6528,0;3.049,1.42,0;-.9053,-.0567,0;2.4535,-.2065,0;-3.3166,.0133,0;4.3317,-.1145,0;1.3427,1.1224,0;6.3177,4.1525,0;4.9108,4.671,0;6.5785,2.6759,0;3.7557,3.7069,0;5.4249,1.7101,0;.97,-3.7852,0;.6271,-3.1003,0;2.5635,-3.2165,0;2.1412,-3.8555,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;2.0388,-2.1644,0;-1.598,-1.3574,0;-1.5982,1.363,0;-2.6741,-.9452,0;-2.6596,.9563,0;.3827,-.3218,0;.1208,1.4465,0;.7601,.6775,0;.8249,1.3817,0;.0223,-1.6226,0;.7095,-.8962,0;3.3067,.3321,0;4.0739,.9734,0;2.7283,1.8036,0;4.1598,-.584,0;
Duplicates	DB09271
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09271.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09271.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09271.sdf