CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07909 (7413)

Formula C₂₃H₂₇NO₄

MW 381.47

InChIKey OBWILOKKNDYPLX-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 4.0843

PSA 86.63

MR 108.167

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.65388

PM7_Total_Energy_ev -4558.02729

PM7_Electronic_Energy_ev -36009.80044

PM7_Dipole_Debye 6.88481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.696

PM7_LUMO_Energy_ev -0.344

PM7_COSMO_Area_square_ang 419.11

PM7_COSMO_Volue_cubic_ang 476.15

PM7_Electron_Affinity_ev 0.344

PM7_Ionization_Energy_ev 9.696

PM7_Energy_Gap_ev 9.352

PM7_Global_Hardness_ev 4.676

PM7_Global_Softness_ev 0.21385799828913601

PM7_Chemical_Potential_ev -5.02

PM7_Electronigativity_ev 5.02

PM7_Back_Donation_Energy_ev -1.169

PM7_Electrophilicity_ev 2.6946535500427715

OPENEYE_Name 4-[[4-[(1~{R},2~{S},4~{S})-2-hydroxy-4-phenyl-cyclohexyl]benzoyl]amino]butanoic acid

SMILES c1ccc(cc1)C2CCC(C(C2)O)c3ccc(cc3)C(=O)NCCCC(=O)O

Canonical_SMILES OC(=O)CCCNC(=O)c1ccc(cc1)[C@H]1CC[C@@H](C[C@@H]1O)c1ccccc1

InChI 1/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/f/h24,26H

InChI_3D 1S/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/t19-,20+,21-/m0/s1

AuxInfo 1/1/N:1,2,3,22,6,7,21,8,9,4,5,15,16,23,17,11,12,10,18,19,20,14,13,24,28,26,27,25/E:(2,3)(5,6)(8,9)(10,11)(26,27)/F:1,2,3,22,6,7,21,8,9,4,5,15,16,23,17,11,12,10,18,19,20,14,13,24,28,27,26,25/E:(2,3)(5,6)(8,9)(10,11)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s15;;s11s15s17;s12s16;s17s19;s14;s21;s22;s13s23;d13;d14;s14;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s27;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.3578,6.7048,0;-4.6524,4.995,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3672,6.5342,0;-3.6618,4.8244,0;-4.9953,5.9344,0;0,2.0104,0;-3.0141,5.593,0;-5.9808,6.1042,0;-10.5625,6.0149,0;-.985,3.5877,0;-1.6315,4.3506,0;.342,4.7056,0;0,3.7604,0;-1.2895,5.2959,0;-.3011,5.4782,0;-9.577,5.8451,0;-8.5916,5.6753,0;-7.6061,5.5055,0;-6.6206,5.3357,0;-6.3265,7.0426,0;-10.9082,6.9532,0;-11.2023,5.2464,0;-.906,7.1203,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5313,7.1738,0;-4.9728,4.6112,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0484,6.9194,0;-3.4903,4.3547,0;-.8135,3.118,0;-1.4173,3.3364,0;-1.9514,3.9664,0;-2.0652,4.5994,0;.6641,5.088,0;.775,4.4556,0;.4925,3.6741,0;-1.2925,5.7959,0;.132,5.7282,0;-9.4921,6.3378,0;-9.6619,5.3524,0;-8.5067,6.168,0;-8.6765,5.1826,0;-7.5212,5.9982,0;-7.691,5.0127,0;-6.4478,4.8665,0;-11.695,5.3313,0;-.5861,7.5046,0;

Duplicates DB07909

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07909.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07909.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07909.sdf

Formula	C₂₃H₂₇NO₄
MW	381.47
InChIKey	OBWILOKKNDYPLX-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	4.0843
PSA	86.63
MR	108.167
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.65388
PM7_Total_Energy_ev	-4558.02729
PM7_Electronic_Energy_ev	-36009.80044
PM7_Dipole_Debye	6.88481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.696
PM7_LUMO_Energy_ev	-0.344
PM7_COSMO_Area_square_ang	419.11
PM7_COSMO_Volue_cubic_ang	476.15
PM7_Electron_Affinity_ev	0.344
PM7_Ionization_Energy_ev	9.696
PM7_Energy_Gap_ev	9.352
PM7_Global_Hardness_ev	4.676
PM7_Global_Softness_ev	0.21385799828913601
PM7_Chemical_Potential_ev	-5.02
PM7_Electronigativity_ev	5.02
PM7_Back_Donation_Energy_ev	-1.169
PM7_Electrophilicity_ev	2.6946535500427715
OPENEYE_Name	4-[[4-[(1~{R},2~{S},4~{S})-2-hydroxy-4-phenyl-cyclohexyl]benzoyl]amino]butanoic acid
SMILES	c1ccc(cc1)C2CCC(C(C2)O)c3ccc(cc3)C(=O)NCCCC(=O)O
Canonical_SMILES	OC(=O)CCCNC(=O)c1ccc(cc1)[C@H]1CC[C@@H](C[C@@H]1O)c1ccccc1
InChI	1/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/f/h24,26H
InChI_3D	1S/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/t19-,20+,21-/m0/s1
AuxInfo	1/1/N:1,2,3,22,6,7,21,8,9,4,5,15,16,23,17,11,12,10,18,19,20,14,13,24,28,26,27,25/E:(2,3)(5,6)(8,9)(10,11)(26,27)/F:1,2,3,22,6,7,21,8,9,4,5,15,16,23,17,11,12,10,18,19,20,14,13,24,28,27,26,25/E:(2,3)(5,6)(8,9)(10,11)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s15;;s11s15s17;s12s16;s17s19;s14;s21;s22;s13s23;d13;d14;s14;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s27;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.3578,6.7048,0;-4.6524,4.995,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3672,6.5342,0;-3.6618,4.8244,0;-4.9953,5.9344,0;0,2.0104,0;-3.0141,5.593,0;-5.9808,6.1042,0;-10.5625,6.0149,0;-.985,3.5877,0;-1.6315,4.3506,0;.342,4.7056,0;0,3.7604,0;-1.2895,5.2959,0;-.3011,5.4782,0;-9.577,5.8451,0;-8.5916,5.6753,0;-7.6061,5.5055,0;-6.6206,5.3357,0;-6.3265,7.0426,0;-10.9082,6.9532,0;-11.2023,5.2464,0;-.906,7.1203,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5313,7.1738,0;-4.9728,4.6112,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0484,6.9194,0;-3.4903,4.3547,0;-.8135,3.118,0;-1.4173,3.3364,0;-1.9514,3.9664,0;-2.0652,4.5994,0;.6641,5.088,0;.775,4.4556,0;.4925,3.6741,0;-1.2925,5.7959,0;.132,5.7282,0;-9.4921,6.3378,0;-9.6619,5.3524,0;-8.5067,6.168,0;-8.6765,5.1826,0;-7.5212,5.9982,0;-7.691,5.0127,0;-6.4478,4.8665,0;-11.695,5.3313,0;-.5861,7.5046,0;
Duplicates	DB07909
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07909.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07909.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07909.sdf