CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14941 (12131)

Formula C₂₃H₃₆ClN₃O₄

MW 454.01

InChIKey GTDPZONCGOCXOD-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.6005

PSA 101.9

MR 126.404

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.15826

PM7_Total_Energy_ev -5319.54647

PM7_Electronic_Energy_ev -53926.55834

PM7_Dipole_Debye 4.04089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev -0.375

PM7_COSMO_Area_square_ang 419.48

PM7_COSMO_Volue_cubic_ang 566.63

PM7_Electron_Affinity_ev 0.375

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 8.555

PM7_Global_Hardness_ev 4.2775

PM7_Global_Softness_ev 0.23378141437755698

PM7_Chemical_Potential_ev -4.6525

PM7_Electronigativity_ev 4.6525

PM7_Back_Donation_Energy_ev -1.069375

PM7_Electrophilicity_ev 2.530187755698422

OPENEYE_Name 1-[(1~{R})-1-[(4~{S})-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethyl-piperidine-1-carbonyl]-2-methyl-propyl]-3-(2-hydroxy-2-methyl-propyl)urea

SMILES c1cc(ccc1C2(CCN(CC2(C)C)C(=O)C(C(C)C)NC(=O)NCC(C)(C)O)O)Cl

Canonical_SMILES O=C(N[C@@H](C(=O)N1CC[C@](C(C1)(C)C)(O)c1ccc(cc1)Cl)C(C)C)NCC(O)(C)C

InChI 1/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29)/f/h25-26H

InChI_3D 1S/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29)/t18-,23+/m1/s1

AuxInfo 1/1/N:16,17,14,15,18,19,1,2,3,4,9,10,20,11,22,5,6,21,7,8,13,23,12,31,25,26,24,27,28,30,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;;s5s9;s11s12;s13;s13;;;;;;s7;s16s17s21;s18s19s20;s7s10s11;s8s20;s8s21;d7;d8;s12;s23;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s25;s26;s29;s30;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;-2.4144,-2.883,0;0,3.0104,0;-.634,4.3764,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;2.5912,.7997,0;1.2077,-.4429,0;2.2321,3.1444,0;2.5981,4.5104,0;-3.134,6.2425,0;-4.134,5.2425,0;-2.134,5.2425,0;.866,3.5104,0;1.7321,4.0104,0;-3.134,5.2425,0;0,2.0104,0;-1.134,5.2425,0;.366,4.3764,0;-.866,3.5104,0;-1.134,3.5104,0;1.1236,-1.3417,0;-3.134,4.2425,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;1.6779,-.2728,0;.7375,-.613,0;1.3778,-.913,0;1.799,2.8944,0;2.6651,3.3944,0;2.4821,2.7114,0;2.8481,4.0774,0;2.3481,4.9434,0;3.0311,4.7604,0;-2.634,6.2425,0;-3.634,6.2425,0;-3.134,6.7425,0;-4.134,5.7425,0;-4.134,4.7425,0;-4.634,5.2425,0;-2.134,4.7425,0;-2.134,5.7425,0;1.116,3.0774,0;1.4821,4.4434,0;-.884,5.6755,0;.616,4.8094,0;.9521,-1.8113,0;-3.567,3.9925,0;

Duplicates DB14941

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14941.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14941.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14941.sdf

Formula	C₂₃H₃₆ClN₃O₄
MW	454.01
InChIKey	GTDPZONCGOCXOD-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.6005
PSA	101.9
MR	126.404
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.15826
PM7_Total_Energy_ev	-5319.54647
PM7_Electronic_Energy_ev	-53926.55834
PM7_Dipole_Debye	4.04089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	-0.375
PM7_COSMO_Area_square_ang	419.48
PM7_COSMO_Volue_cubic_ang	566.63
PM7_Electron_Affinity_ev	0.375
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	8.555
PM7_Global_Hardness_ev	4.2775
PM7_Global_Softness_ev	0.23378141437755698
PM7_Chemical_Potential_ev	-4.6525
PM7_Electronigativity_ev	4.6525
PM7_Back_Donation_Energy_ev	-1.069375
PM7_Electrophilicity_ev	2.530187755698422
OPENEYE_Name	1-[(1~{R})-1-[(4~{S})-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethyl-piperidine-1-carbonyl]-2-methyl-propyl]-3-(2-hydroxy-2-methyl-propyl)urea
SMILES	c1cc(ccc1C2(CCN(CC2(C)C)C(=O)C(C(C)C)NC(=O)NCC(C)(C)O)O)Cl
Canonical_SMILES	O=C(N[C@@H](C(=O)N1CC[C@](C(C1)(C)C)(O)c1ccc(cc1)Cl)C(C)C)NCC(O)(C)C
InChI	1/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29)/f/h25-26H
InChI_3D	1S/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29)/t18-,23+/m1/s1
AuxInfo	1/1/N:16,17,14,15,18,19,1,2,3,4,9,10,20,11,22,5,6,21,7,8,13,23,12,31,25,26,24,27,28,30,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;;s5s9;s11s12;s13;s13;;;;;;s7;s16s17s21;s18s19s20;s7s10s11;s8s20;s8s21;d7;d8;s12;s23;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s25;s26;s29;s30;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;-2.4144,-2.883,0;0,3.0104,0;-.634,4.3764,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;2.5912,.7997,0;1.2077,-.4429,0;2.2321,3.1444,0;2.5981,4.5104,0;-3.134,6.2425,0;-4.134,5.2425,0;-2.134,5.2425,0;.866,3.5104,0;1.7321,4.0104,0;-3.134,5.2425,0;0,2.0104,0;-1.134,5.2425,0;.366,4.3764,0;-.866,3.5104,0;-1.134,3.5104,0;1.1236,-1.3417,0;-3.134,4.2425,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;1.6779,-.2728,0;.7375,-.613,0;1.3778,-.913,0;1.799,2.8944,0;2.6651,3.3944,0;2.4821,2.7114,0;2.8481,4.0774,0;2.3481,4.9434,0;3.0311,4.7604,0;-2.634,6.2425,0;-3.634,6.2425,0;-3.134,6.7425,0;-4.134,5.7425,0;-4.134,4.7425,0;-4.634,5.2425,0;-2.134,4.7425,0;-2.134,5.7425,0;1.116,3.0774,0;1.4821,4.4434,0;-.884,5.6755,0;.616,4.8094,0;.9521,-1.8113,0;-3.567,3.9925,0;
Duplicates	DB14941
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14941.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14941.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14941.sdf