CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17039_p0 (13290)

Formula C₃₀H₃₀Cl₂N₄O₄

MW 581.5

InChIKey BDUHCSBCVGXTJM-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.22

logP 5.526

PSA 83.47

MR 170.56

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.37696

PM7_Total_Energy_ev -6548.4956

PM7_Electronic_Energy_ev -68532.22774

PM7_Dipole_Debye 9.3123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.329

PM7_LUMO_Energy_ev -0.529

PM7_COSMO_Area_square_ang 516.74

PM7_COSMO_Volue_cubic_ang 664.66

PM7_Electron_Affinity_ev 0.529

PM7_Ionization_Energy_ev 9.329

PM7_Energy_Gap_ev 8.8

PM7_Global_Hardness_ev 4.4

PM7_Global_Softness_ev 0.22727272727272727

PM7_Chemical_Potential_ev -4.929

PM7_Electronigativity_ev 4.929

PM7_Back_Donation_Energy_ev -1.1

PM7_Electrophilicity_ev 2.7608001136363636

OPENEYE_Name 4-[(4~{S},5~{R})-4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxy-phenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one

SMILES c1cc(cc(c1C2=NC(C(N2C(=O)N3CC(=O)NCC3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC(C)C)OC

Canonical_SMILES COc1ccc(c(c1)OC(C)C)C1=N[C@H]([C@H](N1C(=O)N1CCNC(=O)C1)c1ccc(cc1)Cl)c1ccc(cc1)Cl

InChI 1/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/f/h33H

InChI_3D 1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1

AuxInfo 1/1/N:27,28,29,2,3,4,5,7,8,9,10,6,1,23,24,11,22,30,13,14,17,18,15,12,16,20,25,26,19,21,39,40,32,31,34,33,35,36,37,38/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1;s2d3;s4d5;s6d11;s11d12;s7d8;s9d10;s12;;;s20;;s23;s13;s14s25;;;;s27s28;d19s25;s20s23;s19s21s26;s21s22s24;d20;d21;s15s29;s16s30;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s32;/rC:.9422,4.7469,0;-3.5482,5.7426,0;-4.5646,4.3365,0;-3.8895,2.3583,0;-2.8667,.9568,0;1.6835,5.4181,0;-4.3628,6.3314,0;-5.3792,4.9253,0;-4.7015,1.7657,0;-3.6786,.3642,0;.5225,6.7076,0;-.0138,5.0576,0;-3.6532,4.7481,0;-2.9762,1.9508,0;1.4785,6.3969,0;-.2285,6.0395,0;-5.2825,5.9258,0;-4.6001,.7656,0;-.755,4.3863,0;;.8674,2.5126,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-2.2349,3.7229,0;-1.5627,2.9825,0;-2.3084,8.5368,0;-3.0788,7.3508,0;3.1732,6.7544,0;-2.1006,7.5587,0;-1.7356,4.5909,0;.8674,-.4976,0;-.6481,3.3876,0;.8674,1.5126,0;-.8653,-.5012,0;1.7334,3.0126,0;2.2227,7.0649,0;-1.8928,6.5805,0;-6.0929,6.5117,0;-5.4079,.1761,0;1.0468,4.2579,0;-3.0916,5.9464,0;-4.6149,3.839,0;-3.9421,2.8555,0;-2.4092,.7551,0;2.159,5.2636,0;-4.3103,6.8287,0;-5.8349,4.7195,0;-5.1581,1.9694,0;-3.6238,-.1328,0;.42,7.197,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;-2.5683,3.3502,0;-1.3126,2.5495,0;-1.8193,8.6407,0;-2.7975,8.4329,0;-2.4123,9.0259,0;-3.1827,7.8399,0;-2.9749,6.8618,0;-3.5679,7.2469,0;3.018,6.2791,0;3.3285,7.2297,0;3.6485,6.5992,0;-1.6115,7.6626,0;.8674,-.9976,0;

Duplicates DB17039_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17039_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17039_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17039_p0.sdf

Formula	C₃₀H₃₀Cl₂N₄O₄
MW	581.5
InChIKey	BDUHCSBCVGXTJM-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.22
logP	5.526
PSA	83.47
MR	170.56
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.37696
PM7_Total_Energy_ev	-6548.4956
PM7_Electronic_Energy_ev	-68532.22774
PM7_Dipole_Debye	9.3123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.329
PM7_LUMO_Energy_ev	-0.529
PM7_COSMO_Area_square_ang	516.74
PM7_COSMO_Volue_cubic_ang	664.66
PM7_Electron_Affinity_ev	0.529
PM7_Ionization_Energy_ev	9.329
PM7_Energy_Gap_ev	8.8
PM7_Global_Hardness_ev	4.4
PM7_Global_Softness_ev	0.22727272727272727
PM7_Chemical_Potential_ev	-4.929
PM7_Electronigativity_ev	4.929
PM7_Back_Donation_Energy_ev	-1.1
PM7_Electrophilicity_ev	2.7608001136363636
OPENEYE_Name	4-[(4~{S},5~{R})-4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxy-phenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
SMILES	c1cc(cc(c1C2=NC(C(N2C(=O)N3CC(=O)NCC3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC(C)C)OC
Canonical_SMILES	COc1ccc(c(c1)OC(C)C)C1=N[C@H]([C@H](N1C(=O)N1CCNC(=O)C1)c1ccc(cc1)Cl)c1ccc(cc1)Cl
InChI	1/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/f/h33H
InChI_3D	1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
AuxInfo	1/1/N:27,28,29,2,3,4,5,7,8,9,10,6,1,23,24,11,22,30,13,14,17,18,15,12,16,20,25,26,19,21,39,40,32,31,34,33,35,36,37,38/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1;s2d3;s4d5;s6d11;s11d12;s7d8;s9d10;s12;;;s20;;s23;s13;s14s25;;;;s27s28;d19s25;s20s23;s19s21s26;s21s22s24;d20;d21;s15s29;s16s30;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s32;/rC:.9422,4.7469,0;-3.5482,5.7426,0;-4.5646,4.3365,0;-3.8895,2.3583,0;-2.8667,.9568,0;1.6835,5.4181,0;-4.3628,6.3314,0;-5.3792,4.9253,0;-4.7015,1.7657,0;-3.6786,.3642,0;.5225,6.7076,0;-.0138,5.0576,0;-3.6532,4.7481,0;-2.9762,1.9508,0;1.4785,6.3969,0;-.2285,6.0395,0;-5.2825,5.9258,0;-4.6001,.7656,0;-.755,4.3863,0;;.8674,2.5126,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-2.2349,3.7229,0;-1.5627,2.9825,0;-2.3084,8.5368,0;-3.0788,7.3508,0;3.1732,6.7544,0;-2.1006,7.5587,0;-1.7356,4.5909,0;.8674,-.4976,0;-.6481,3.3876,0;.8674,1.5126,0;-.8653,-.5012,0;1.7334,3.0126,0;2.2227,7.0649,0;-1.8928,6.5805,0;-6.0929,6.5117,0;-5.4079,.1761,0;1.0468,4.2579,0;-3.0916,5.9464,0;-4.6149,3.839,0;-3.9421,2.8555,0;-2.4092,.7551,0;2.159,5.2636,0;-4.3103,6.8287,0;-5.8349,4.7195,0;-5.1581,1.9694,0;-3.6238,-.1328,0;.42,7.197,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;-2.5683,3.3502,0;-1.3126,2.5495,0;-1.8193,8.6407,0;-2.7975,8.4329,0;-2.4123,9.0259,0;-3.1827,7.8399,0;-2.9749,6.8618,0;-3.5679,7.2469,0;3.018,6.2791,0;3.3285,7.2297,0;3.6485,6.5992,0;-1.6115,7.6626,0;.8674,-.9976,0;
Duplicates	DB17039_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17039_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17039_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17039_p0.sdf